Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:28:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 21 6 473 371 66 Max 26 22 7 476 384 70 Sum 1601 1375 441 30367 24121 4393 bravais-lattice index = 14 lattice parameter (alat) = 10.3124 a.u. unit-cell volume = 247.9958 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.312418 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.863040 celldm(5)= 0.863040 celldm(6)= 0.863040 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.863040 0.505135 0.000000 ) a(3) = ( 0.863040 0.234000 0.447667 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.708532 -1.034794 ) b(2) = ( 0.000000 1.979667 -1.034794 ) b(3) = ( 0.000000 0.000000 2.233804 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) W 14.00 183.84000 W( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 504 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.2233804), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.4467608), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.6701412), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.8935216), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -1.1169019), wk = 0.0010000 k( 7) = ( 0.0000000 0.1979667 -0.1034794), wk = 0.0020000 k( 8) = ( 0.0000000 0.1979667 0.1199010), wk = 0.0020000 k( 9) = ( 0.0000000 0.1979667 0.3432814), wk = 0.0020000 k( 10) = ( 0.0000000 0.1979667 0.5666618), wk = 0.0020000 k( 11) = ( 0.0000000 0.1979667 0.7900422), wk = 0.0020000 k( 12) = ( 0.0000000 0.1979667 -1.2203813), wk = 0.0020000 k( 13) = ( 0.0000000 0.1979667 -0.9970009), wk = 0.0020000 k( 14) = ( 0.0000000 0.1979667 -0.7736205), wk = 0.0020000 k( 15) = ( 0.0000000 0.1979667 -0.5502402), wk = 0.0020000 k( 16) = ( 0.0000000 0.1979667 -0.3268598), wk = 0.0020000 k( 17) = ( 0.0000000 0.3959334 -0.2069588), wk = 0.0020000 k( 18) = ( 0.0000000 0.3959334 0.0164216), wk = 0.0020000 k( 19) = ( 0.0000000 0.3959334 0.2398020), wk = 0.0020000 k( 20) = ( 0.0000000 0.3959334 0.4631824), wk = 0.0020000 k( 21) = ( 0.0000000 0.3959334 0.6865628), wk = 0.0020000 k( 22) = ( 0.0000000 0.3959334 -1.3238607), wk = 0.0020000 k( 23) = ( 0.0000000 0.3959334 -1.1004803), wk = 0.0020000 k( 24) = ( 0.0000000 0.3959334 -0.8770999), wk = 0.0020000 k( 25) = ( 0.0000000 0.3959334 -0.6537195), wk = 0.0020000 k( 26) = ( 0.0000000 0.3959334 -0.4303391), wk = 0.0020000 k( 27) = ( 0.0000000 0.5939001 -0.3104381), wk = 0.0020000 k( 28) = ( 0.0000000 0.5939001 -0.0870577), wk = 0.0020000 k( 29) = ( 0.0000000 0.5939001 0.1363226), wk = 0.0020000 k( 30) = ( 0.0000000 0.5939001 0.3597030), wk = 0.0020000 k( 31) = ( 0.0000000 0.5939001 0.5830834), wk = 0.0020000 k( 32) = ( 0.0000000 0.5939001 -1.4273401), wk = 0.0020000 k( 33) = ( 0.0000000 0.5939001 -1.2039597), wk = 0.0020000 k( 34) = ( 0.0000000 0.5939001 -0.9805793), wk = 0.0020000 k( 35) = ( 0.0000000 0.5939001 -0.7571989), wk = 0.0020000 k( 36) = ( 0.0000000 0.5939001 -0.5338185), wk = 0.0020000 k( 37) = ( 0.0000000 0.7918668 -0.4139175), wk = 0.0020000 k( 38) = ( 0.0000000 0.7918668 -0.1905371), wk = 0.0020000 k( 39) = ( 0.0000000 0.7918668 0.0328433), wk = 0.0020000 k( 40) = ( 0.0000000 0.7918668 0.2562237), wk = 0.0020000 k( 41) = ( 0.0000000 0.7918668 0.4796040), wk = 0.0020000 k( 42) = ( 0.0000000 0.7918668 -1.5308195), wk = 0.0020000 k( 43) = ( 0.0000000 0.7918668 -1.3074391), wk = 0.0020000 k( 44) = ( 0.0000000 0.7918668 -1.0840587), wk = 0.0020000 k( 45) = ( 0.0000000 0.7918668 -0.8606783), wk = 0.0020000 k( 46) = ( 0.0000000 0.7918668 -0.6372979), wk = 0.0020000 k( 47) = ( 0.0000000 -0.9898335 0.5173969), wk = 0.0010000 k( 48) = ( 0.0000000 -0.9898335 0.7407773), wk = 0.0020000 k( 49) = ( 0.0000000 -0.9898335 0.9641577), wk = 0.0020000 k( 50) = ( 0.0000000 -0.9898335 1.1875381), wk = 0.0020000 k( 51) = ( 0.0000000 -0.9898335 1.4109184), wk = 0.0020000 k( 52) = ( 0.0000000 -0.9898335 -0.5995051), wk = 0.0010000 k( 53) = ( 0.1000000 -0.1708532 -0.1034794), wk = 0.0020000 k( 54) = ( 0.1000000 -0.1708532 0.1199010), wk = 0.0020000 k( 55) = ( 0.1000000 -0.1708532 0.3432814), wk = 0.0020000 k( 56) = ( 0.1000000 -0.1708532 0.5666618), wk = 0.0020000 k( 57) = ( 0.1000000 -0.1708532 0.7900422), wk = 0.0020000 k( 58) = ( 0.1000000 -0.1708532 -1.2203813), wk = 0.0020000 k( 59) = ( 0.1000000 -0.1708532 -0.9970009), wk = 0.0020000 k( 60) = ( 0.1000000 -0.1708532 -0.7736205), wk = 0.0020000 k( 61) = ( 0.1000000 -0.1708532 -0.5502402), wk = 0.0020000 k( 62) = ( 0.1000000 -0.1708532 -0.3268598), wk = 0.0020000 k( 63) = ( 0.1000000 0.0271135 -0.2069588), wk = 0.0020000 k( 64) = ( 0.1000000 0.0271135 0.0164216), wk = 0.0020000 k( 65) = ( 0.1000000 0.0271135 0.2398020), wk = 0.0020000 k( 66) = ( 0.1000000 0.0271135 0.4631824), wk = 0.0020000 k( 67) = ( 0.1000000 0.0271135 0.6865628), wk = 0.0020000 k( 68) = ( 0.1000000 0.0271135 -1.3238607), wk = 0.0020000 k( 69) = ( 0.1000000 0.0271135 -1.1004803), wk = 0.0020000 k( 70) = ( 0.1000000 0.0271135 -0.8770999), wk = 0.0020000 k( 71) = ( 0.1000000 0.0271135 -0.6537195), wk = 0.0020000 k( 72) = ( 0.1000000 0.0271135 -0.4303391), wk = 0.0020000 k( 73) = ( 0.1000000 0.2250802 -0.3104381), wk = 0.0020000 k( 74) = ( 0.1000000 0.2250802 -0.0870577), wk = 0.0020000 k( 75) = ( 0.1000000 0.2250802 0.1363226), wk = 0.0020000 k( 76) = ( 0.1000000 0.2250802 0.3597030), wk = 0.0020000 k( 77) = ( 0.1000000 0.2250802 0.5830834), wk = 0.0020000 k( 78) = ( 0.1000000 0.2250802 -1.4273401), wk = 0.0020000 k( 79) = ( 0.1000000 0.2250802 -1.2039597), wk = 0.0020000 k( 80) = ( 0.1000000 0.2250802 -0.9805793), wk = 0.0020000 k( 81) = ( 0.1000000 0.2250802 -0.7571989), wk = 0.0020000 k( 82) = ( 0.1000000 0.2250802 -0.5338185), wk = 0.0020000 k( 83) = ( 0.1000000 0.4230469 -0.4139175), wk = 0.0020000 k( 84) = ( 0.1000000 0.4230469 -0.1905371), wk = 0.0020000 k( 85) = ( 0.1000000 0.4230469 0.0328433), wk = 0.0020000 k( 86) = ( 0.1000000 0.4230469 0.2562237), wk = 0.0020000 k( 87) = ( 0.1000000 0.4230469 0.4796040), wk = 0.0020000 k( 88) = ( 0.1000000 0.4230469 -1.5308195), wk = 0.0020000 k( 89) = ( 0.1000000 0.4230469 -1.3074391), wk = 0.0020000 k( 90) = ( 0.1000000 0.4230469 -1.0840587), wk = 0.0020000 k( 91) = ( 0.1000000 0.4230469 -0.8606783), wk = 0.0020000 k( 92) = ( 0.1000000 0.4230469 -0.6372979), wk = 0.0020000 k( 93) = ( 0.1000000 0.6210136 -0.5173969), wk = 0.0020000 k( 94) = ( 0.1000000 0.6210136 -0.2940165), wk = 0.0020000 k( 95) = ( 0.1000000 0.6210136 -0.0706361), wk = 0.0020000 k( 96) = ( 0.1000000 0.6210136 0.1527443), wk = 0.0020000 k( 97) = ( 0.1000000 0.6210136 0.3761247), wk = 0.0020000 k( 98) = ( 0.1000000 0.6210136 -1.6342988), wk = 0.0020000 k( 99) = ( 0.1000000 0.6210136 -1.4109184), wk = 0.0020000 k( 100) = ( 0.1000000 0.6210136 -1.1875381), wk = 0.0020000 k( 101) = ( 0.1000000 0.6210136 -0.9641577), wk = 0.0020000 k( 102) = ( 0.1000000 0.6210136 -0.7407773), wk = 0.0020000 k( 103) = ( 0.1000000 -1.1606867 0.4139175), wk = 0.0020000 k( 104) = ( 0.1000000 -1.1606867 0.6372979), wk = 0.0020000 k( 105) = ( 0.1000000 -1.1606867 0.8606783), wk = 0.0020000 k( 106) = ( 0.1000000 -1.1606867 1.0840587), wk = 0.0020000 k( 107) = ( 0.1000000 -1.1606867 1.3074391), wk = 0.0020000 k( 108) = ( 0.1000000 -1.1606867 -0.7029844), wk = 0.0020000 k( 109) = ( 0.1000000 -1.1606867 -0.4796040), wk = 0.0020000 k( 110) = ( 0.1000000 -1.1606867 -0.2562237), wk = 0.0020000 k( 111) = ( 0.1000000 -1.1606867 -0.0328433), wk = 0.0020000 k( 112) = ( 0.1000000 -1.1606867 0.1905371), wk = 0.0020000 k( 113) = ( 0.1000000 -0.9627200 0.3104381), wk = 0.0020000 k( 114) = ( 0.1000000 -0.9627200 0.5338185), wk = 0.0020000 k( 115) = ( 0.1000000 -0.9627200 0.7571989), wk = 0.0020000 k( 116) = ( 0.1000000 -0.9627200 0.9805793), wk = 0.0020000 k( 117) = ( 0.1000000 -0.9627200 1.2039597), wk = 0.0020000 k( 118) = ( 0.1000000 -0.9627200 -0.8064638), wk = 0.0020000 k( 119) = ( 0.1000000 -0.9627200 -0.5830834), wk = 0.0020000 k( 120) = ( 0.1000000 -0.9627200 -0.3597030), wk = 0.0020000 k( 121) = ( 0.1000000 -0.9627200 -0.1363226), wk = 0.0020000 k( 122) = ( 0.1000000 -0.9627200 0.0870577), wk = 0.0020000 k( 123) = ( 0.1000000 -0.7647533 0.2069588), wk = 0.0020000 k( 124) = ( 0.1000000 -0.7647533 0.4303391), wk = 0.0020000 k( 125) = ( 0.1000000 -0.7647533 0.6537195), wk = 0.0020000 k( 126) = ( 0.1000000 -0.7647533 0.8770999), wk = 0.0020000 k( 127) = ( 0.1000000 -0.7647533 1.1004803), wk = 0.0020000 k( 128) = ( 0.1000000 -0.7647533 -0.9099432), wk = 0.0020000 k( 129) = ( 0.1000000 -0.7647533 -0.6865628), wk = 0.0020000 k( 130) = ( 0.1000000 -0.7647533 -0.4631824), wk = 0.0020000 k( 131) = ( 0.1000000 -0.7647533 -0.2398020), wk = 0.0020000 k( 132) = ( 0.1000000 -0.7647533 -0.0164216), wk = 0.0020000 k( 133) = ( 0.1000000 -0.5667866 0.1034794), wk = 0.0020000 k( 134) = ( 0.1000000 -0.5667866 0.3268598), wk = 0.0020000 k( 135) = ( 0.1000000 -0.5667866 0.5502402), wk = 0.0020000 k( 136) = ( 0.1000000 -0.5667866 0.7736205), wk = 0.0020000 k( 137) = ( 0.1000000 -0.5667866 0.9970009), wk = 0.0020000 k( 138) = ( 0.1000000 -0.5667866 -1.0134226), wk = 0.0020000 k( 139) = ( 0.1000000 -0.5667866 -0.7900422), wk = 0.0020000 k( 140) = ( 0.1000000 -0.5667866 -0.5666618), wk = 0.0020000 k( 141) = ( 0.1000000 -0.5667866 -0.3432814), wk = 0.0020000 k( 142) = ( 0.1000000 -0.5667866 -0.1199010), wk = 0.0020000 k( 143) = ( 0.1000000 -0.3688199 0.0000000), wk = 0.0020000 k( 144) = ( 0.1000000 -0.3688199 0.2233804), wk = 0.0020000 k( 145) = ( 0.1000000 -0.3688199 0.4467608), wk = 0.0020000 k( 146) = ( 0.1000000 -0.3688199 0.6701412), wk = 0.0020000 k( 147) = ( 0.1000000 -0.3688199 0.8935216), wk = 0.0020000 k( 148) = ( 0.1000000 -0.3688199 -1.1169019), wk = 0.0020000 k( 149) = ( 0.1000000 -0.3688199 -0.8935216), wk = 0.0020000 k( 150) = ( 0.1000000 -0.3688199 -0.6701412), wk = 0.0020000 k( 151) = ( 0.1000000 -0.3688199 -0.4467608), wk = 0.0020000 k( 152) = ( 0.1000000 -0.3688199 -0.2233804), wk = 0.0020000 k( 153) = ( 0.2000000 -0.3417064 -0.2069588), wk = 0.0020000 k( 154) = ( 0.2000000 -0.3417064 0.0164216), wk = 0.0020000 k( 155) = ( 0.2000000 -0.3417064 0.2398020), wk = 0.0020000 k( 156) = ( 0.2000000 -0.3417064 0.4631824), wk = 0.0020000 k( 157) = ( 0.2000000 -0.3417064 0.6865628), wk = 0.0020000 k( 158) = ( 0.2000000 -0.3417064 -1.3238607), wk = 0.0020000 k( 159) = ( 0.2000000 -0.3417064 -1.1004803), wk = 0.0020000 k( 160) = ( 0.2000000 -0.3417064 -0.8770999), wk = 0.0020000 k( 161) = ( 0.2000000 -0.3417064 -0.6537195), wk = 0.0020000 k( 162) = ( 0.2000000 -0.3417064 -0.4303391), wk = 0.0020000 k( 163) = ( 0.2000000 -0.1437397 -0.3104381), wk = 0.0020000 k( 164) = ( 0.2000000 -0.1437397 -0.0870577), wk = 0.0020000 k( 165) = ( 0.2000000 -0.1437397 0.1363226), wk = 0.0020000 k( 166) = ( 0.2000000 -0.1437397 0.3597030), wk = 0.0020000 k( 167) = ( 0.2000000 -0.1437397 0.5830834), wk = 0.0020000 k( 168) = ( 0.2000000 -0.1437397 -1.4273401), wk = 0.0020000 k( 169) = ( 0.2000000 -0.1437397 -1.2039597), wk = 0.0020000 k( 170) = ( 0.2000000 -0.1437397 -0.9805793), wk = 0.0020000 k( 171) = ( 0.2000000 -0.1437397 -0.7571989), wk = 0.0020000 k( 172) = ( 0.2000000 -0.1437397 -0.5338185), wk = 0.0020000 k( 173) = ( 0.2000000 0.0542270 -0.4139175), wk = 0.0020000 k( 174) = ( 0.2000000 0.0542270 -0.1905371), wk = 0.0020000 k( 175) = ( 0.2000000 0.0542270 0.0328433), wk = 0.0020000 k( 176) = ( 0.2000000 0.0542270 0.2562237), wk = 0.0020000 k( 177) = ( 0.2000000 0.0542270 0.4796040), wk = 0.0020000 k( 178) = ( 0.2000000 0.0542270 -1.5308195), wk = 0.0020000 k( 179) = ( 0.2000000 0.0542270 -1.3074391), wk = 0.0020000 k( 180) = ( 0.2000000 0.0542270 -1.0840587), wk = 0.0020000 k( 181) = ( 0.2000000 0.0542270 -0.8606783), wk = 0.0020000 k( 182) = ( 0.2000000 0.0542270 -0.6372979), wk = 0.0020000 k( 183) = ( 0.2000000 0.2521937 -0.5173969), wk = 0.0020000 k( 184) = ( 0.2000000 0.2521937 -0.2940165), wk = 0.0020000 k( 185) = ( 0.2000000 0.2521937 -0.0706361), wk = 0.0020000 k( 186) = ( 0.2000000 0.2521937 0.1527443), wk = 0.0020000 k( 187) = ( 0.2000000 0.2521937 0.3761247), wk = 0.0020000 k( 188) = ( 0.2000000 0.2521937 -1.6342988), wk = 0.0020000 k( 189) = ( 0.2000000 0.2521937 -1.4109184), wk = 0.0020000 k( 190) = ( 0.2000000 0.2521937 -1.1875381), wk = 0.0020000 k( 191) = ( 0.2000000 0.2521937 -0.9641577), wk = 0.0020000 k( 192) = ( 0.2000000 0.2521937 -0.7407773), wk = 0.0020000 k( 193) = ( 0.2000000 0.4501604 -0.6208763), wk = 0.0020000 k( 194) = ( 0.2000000 0.4501604 -0.3974959), wk = 0.0020000 k( 195) = ( 0.2000000 0.4501604 -0.1741155), wk = 0.0020000 k( 196) = ( 0.2000000 0.4501604 0.0492649), wk = 0.0020000 k( 197) = ( 0.2000000 0.4501604 0.2726453), wk = 0.0020000 k( 198) = ( 0.2000000 0.4501604 -1.7377782), wk = 0.0020000 k( 199) = ( 0.2000000 0.4501604 -1.5143978), wk = 0.0020000 k( 200) = ( 0.2000000 0.4501604 -1.2910174), wk = 0.0020000 k( 201) = ( 0.2000000 0.4501604 -1.0676370), wk = 0.0020000 k( 202) = ( 0.2000000 0.4501604 -0.8442567), wk = 0.0020000 k( 203) = ( 0.2000000 -1.3315399 0.3104381), wk = 0.0020000 k( 204) = ( 0.2000000 -1.3315399 0.5338185), wk = 0.0020000 k( 205) = ( 0.2000000 -1.3315399 0.7571989), wk = 0.0020000 k( 206) = ( 0.2000000 -1.3315399 0.9805793), wk = 0.0020000 k( 207) = ( 0.2000000 -1.3315399 1.2039597), wk = 0.0020000 k( 208) = ( 0.2000000 -1.3315399 -0.8064638), wk = 0.0020000 k( 209) = ( 0.2000000 -1.3315399 -0.5830834), wk = 0.0020000 k( 210) = ( 0.2000000 -1.3315399 -0.3597030), wk = 0.0020000 k( 211) = ( 0.2000000 -1.3315399 -0.1363226), wk = 0.0020000 k( 212) = ( 0.2000000 -1.3315399 0.0870577), wk = 0.0020000 k( 213) = ( 0.2000000 -1.1335732 0.2069588), wk = 0.0020000 k( 214) = ( 0.2000000 -1.1335732 0.4303391), wk = 0.0020000 k( 215) = ( 0.2000000 -1.1335732 0.6537195), wk = 0.0020000 k( 216) = ( 0.2000000 -1.1335732 0.8770999), wk = 0.0020000 k( 217) = ( 0.2000000 -1.1335732 1.1004803), wk = 0.0020000 k( 218) = ( 0.2000000 -1.1335732 -0.9099432), wk = 0.0020000 k( 219) = ( 0.2000000 -1.1335732 -0.6865628), wk = 0.0020000 k( 220) = ( 0.2000000 -1.1335732 -0.4631824), wk = 0.0020000 k( 221) = ( 0.2000000 -1.1335732 -0.2398020), wk = 0.0020000 k( 222) = ( 0.2000000 -1.1335732 -0.0164216), wk = 0.0020000 k( 223) = ( 0.2000000 -0.9356065 0.1034794), wk = 0.0020000 k( 224) = ( 0.2000000 -0.9356065 0.3268598), wk = 0.0020000 k( 225) = ( 0.2000000 -0.9356065 0.5502402), wk = 0.0020000 k( 226) = ( 0.2000000 -0.9356065 0.7736205), wk = 0.0020000 k( 227) = ( 0.2000000 -0.9356065 0.9970009), wk = 0.0020000 k( 228) = ( 0.2000000 -0.9356065 -1.0134226), wk = 0.0020000 k( 229) = ( 0.2000000 -0.9356065 -0.7900422), wk = 0.0020000 k( 230) = ( 0.2000000 -0.9356065 -0.5666618), wk = 0.0020000 k( 231) = ( 0.2000000 -0.9356065 -0.3432814), wk = 0.0020000 k( 232) = ( 0.2000000 -0.9356065 -0.1199010), wk = 0.0020000 k( 233) = ( 0.2000000 -0.7376398 0.0000000), wk = 0.0020000 k( 234) = ( 0.2000000 -0.7376398 0.2233804), wk = 0.0020000 k( 235) = ( 0.2000000 -0.7376398 0.4467608), wk = 0.0020000 k( 236) = ( 0.2000000 -0.7376398 0.6701412), wk = 0.0020000 k( 237) = ( 0.2000000 -0.7376398 0.8935216), wk = 0.0020000 k( 238) = ( 0.2000000 -0.7376398 -1.1169019), wk = 0.0020000 k( 239) = ( 0.2000000 -0.7376398 -0.8935216), wk = 0.0020000 k( 240) = ( 0.2000000 -0.7376398 -0.6701412), wk = 0.0020000 k( 241) = ( 0.2000000 -0.7376398 -0.4467608), wk = 0.0020000 k( 242) = ( 0.2000000 -0.7376398 -0.2233804), wk = 0.0020000 k( 243) = ( 0.2000000 -0.5396731 -0.1034794), wk = 0.0020000 k( 244) = ( 0.2000000 -0.5396731 0.1199010), wk = 0.0020000 k( 245) = ( 0.2000000 -0.5396731 0.3432814), wk = 0.0020000 k( 246) = ( 0.2000000 -0.5396731 0.5666618), wk = 0.0020000 k( 247) = ( 0.2000000 -0.5396731 0.7900422), wk = 0.0020000 k( 248) = ( 0.2000000 -0.5396731 -1.2203813), wk = 0.0020000 k( 249) = ( 0.2000000 -0.5396731 -0.9970009), wk = 0.0020000 k( 250) = ( 0.2000000 -0.5396731 -0.7736205), wk = 0.0020000 k( 251) = ( 0.2000000 -0.5396731 -0.5502402), wk = 0.0020000 k( 252) = ( 0.2000000 -0.5396731 -0.3268598), wk = 0.0020000 k( 253) = ( 0.3000000 -0.5125596 -0.3104381), wk = 0.0020000 k( 254) = ( 0.3000000 -0.5125596 -0.0870577), wk = 0.0020000 k( 255) = ( 0.3000000 -0.5125596 0.1363226), wk = 0.0020000 k( 256) = ( 0.3000000 -0.5125596 0.3597030), wk = 0.0020000 k( 257) = ( 0.3000000 -0.5125596 0.5830834), wk = 0.0020000 k( 258) = ( 0.3000000 -0.5125596 -1.4273401), wk = 0.0020000 k( 259) = ( 0.3000000 -0.5125596 -1.2039597), wk = 0.0020000 k( 260) = ( 0.3000000 -0.5125596 -0.9805793), wk = 0.0020000 k( 261) = ( 0.3000000 -0.5125596 -0.7571989), wk = 0.0020000 k( 262) = ( 0.3000000 -0.5125596 -0.5338185), wk = 0.0020000 k( 263) = ( 0.3000000 -0.3145929 -0.4139175), wk = 0.0020000 k( 264) = ( 0.3000000 -0.3145929 -0.1905371), wk = 0.0020000 k( 265) = ( 0.3000000 -0.3145929 0.0328433), wk = 0.0020000 k( 266) = ( 0.3000000 -0.3145929 0.2562237), wk = 0.0020000 k( 267) = ( 0.3000000 -0.3145929 0.4796040), wk = 0.0020000 k( 268) = ( 0.3000000 -0.3145929 -1.5308195), wk = 0.0020000 k( 269) = ( 0.3000000 -0.3145929 -1.3074391), wk = 0.0020000 k( 270) = ( 0.3000000 -0.3145929 -1.0840587), wk = 0.0020000 k( 271) = ( 0.3000000 -0.3145929 -0.8606783), wk = 0.0020000 k( 272) = ( 0.3000000 -0.3145929 -0.6372979), wk = 0.0020000 k( 273) = ( 0.3000000 -0.1166262 -0.5173969), wk = 0.0020000 k( 274) = ( 0.3000000 -0.1166262 -0.2940165), wk = 0.0020000 k( 275) = ( 0.3000000 -0.1166262 -0.0706361), wk = 0.0020000 k( 276) = ( 0.3000000 -0.1166262 0.1527443), wk = 0.0020000 k( 277) = ( 0.3000000 -0.1166262 0.3761247), wk = 0.0020000 k( 278) = ( 0.3000000 -0.1166262 -1.6342988), wk = 0.0020000 k( 279) = ( 0.3000000 -0.1166262 -1.4109184), wk = 0.0020000 k( 280) = ( 0.3000000 -0.1166262 -1.1875381), wk = 0.0020000 k( 281) = ( 0.3000000 -0.1166262 -0.9641577), wk = 0.0020000 k( 282) = ( 0.3000000 -0.1166262 -0.7407773), wk = 0.0020000 k( 283) = ( 0.3000000 0.0813405 -0.6208763), wk = 0.0020000 k( 284) = ( 0.3000000 0.0813405 -0.3974959), wk = 0.0020000 k( 285) = ( 0.3000000 0.0813405 -0.1741155), wk = 0.0020000 k( 286) = ( 0.3000000 0.0813405 0.0492649), wk = 0.0020000 k( 287) = ( 0.3000000 0.0813405 0.2726453), wk = 0.0020000 k( 288) = ( 0.3000000 0.0813405 -1.7377782), wk = 0.0020000 k( 289) = ( 0.3000000 0.0813405 -1.5143978), wk = 0.0020000 k( 290) = ( 0.3000000 0.0813405 -1.2910174), wk = 0.0020000 k( 291) = ( 0.3000000 0.0813405 -1.0676370), wk = 0.0020000 k( 292) = ( 0.3000000 0.0813405 -0.8442567), wk = 0.0020000 k( 293) = ( 0.3000000 0.2793072 -0.7243556), wk = 0.0020000 k( 294) = ( 0.3000000 0.2793072 -0.5009753), wk = 0.0020000 k( 295) = ( 0.3000000 0.2793072 -0.2775949), wk = 0.0020000 k( 296) = ( 0.3000000 0.2793072 -0.0542145), wk = 0.0020000 k( 297) = ( 0.3000000 0.2793072 0.1691659), wk = 0.0020000 k( 298) = ( 0.3000000 0.2793072 -1.8412576), wk = 0.0020000 k( 299) = ( 0.3000000 0.2793072 -1.6178772), wk = 0.0020000 k( 300) = ( 0.3000000 0.2793072 -1.3944968), wk = 0.0020000 k( 301) = ( 0.3000000 0.2793072 -1.1711164), wk = 0.0020000 k( 302) = ( 0.3000000 0.2793072 -0.9477360), wk = 0.0020000 k( 303) = ( 0.3000000 -1.5023931 0.2069588), wk = 0.0020000 k( 304) = ( 0.3000000 -1.5023931 0.4303391), wk = 0.0020000 k( 305) = ( 0.3000000 -1.5023931 0.6537195), wk = 0.0020000 k( 306) = ( 0.3000000 -1.5023931 0.8770999), wk = 0.0020000 k( 307) = ( 0.3000000 -1.5023931 1.1004803), wk = 0.0020000 k( 308) = ( 0.3000000 -1.5023931 -0.9099432), wk = 0.0020000 k( 309) = ( 0.3000000 -1.5023931 -0.6865628), wk = 0.0020000 k( 310) = ( 0.3000000 -1.5023931 -0.4631824), wk = 0.0020000 k( 311) = ( 0.3000000 -1.5023931 -0.2398020), wk = 0.0020000 k( 312) = ( 0.3000000 -1.5023931 -0.0164216), wk = 0.0020000 k( 313) = ( 0.3000000 -1.3044264 0.1034794), wk = 0.0020000 k( 314) = ( 0.3000000 -1.3044264 0.3268598), wk = 0.0020000 k( 315) = ( 0.3000000 -1.3044264 0.5502402), wk = 0.0020000 k( 316) = ( 0.3000000 -1.3044264 0.7736205), wk = 0.0020000 k( 317) = ( 0.3000000 -1.3044264 0.9970009), wk = 0.0020000 k( 318) = ( 0.3000000 -1.3044264 -1.0134226), wk = 0.0020000 k( 319) = ( 0.3000000 -1.3044264 -0.7900422), wk = 0.0020000 k( 320) = ( 0.3000000 -1.3044264 -0.5666618), wk = 0.0020000 k( 321) = ( 0.3000000 -1.3044264 -0.3432814), wk = 0.0020000 k( 322) = ( 0.3000000 -1.3044264 -0.1199010), wk = 0.0020000 k( 323) = ( 0.3000000 -1.1064597 0.0000000), wk = 0.0020000 k( 324) = ( 0.3000000 -1.1064597 0.2233804), wk = 0.0020000 k( 325) = ( 0.3000000 -1.1064597 0.4467608), wk = 0.0020000 k( 326) = ( 0.3000000 -1.1064597 0.6701412), wk = 0.0020000 k( 327) = ( 0.3000000 -1.1064597 0.8935216), wk = 0.0020000 k( 328) = ( 0.3000000 -1.1064597 -1.1169019), wk = 0.0020000 k( 329) = ( 0.3000000 -1.1064597 -0.8935216), wk = 0.0020000 k( 330) = ( 0.3000000 -1.1064597 -0.6701412), wk = 0.0020000 k( 331) = ( 0.3000000 -1.1064597 -0.4467608), wk = 0.0020000 k( 332) = ( 0.3000000 -1.1064597 -0.2233804), wk = 0.0020000 k( 333) = ( 0.3000000 -0.9084930 -0.1034794), wk = 0.0020000 k( 334) = ( 0.3000000 -0.9084930 0.1199010), wk = 0.0020000 k( 335) = ( 0.3000000 -0.9084930 0.3432814), wk = 0.0020000 k( 336) = ( 0.3000000 -0.9084930 0.5666618), wk = 0.0020000 k( 337) = ( 0.3000000 -0.9084930 0.7900422), wk = 0.0020000 k( 338) = ( 0.3000000 -0.9084930 -1.2203813), wk = 0.0020000 k( 339) = ( 0.3000000 -0.9084930 -0.9970009), wk = 0.0020000 k( 340) = ( 0.3000000 -0.9084930 -0.7736205), wk = 0.0020000 k( 341) = ( 0.3000000 -0.9084930 -0.5502402), wk = 0.0020000 k( 342) = ( 0.3000000 -0.9084930 -0.3268598), wk = 0.0020000 k( 343) = ( 0.3000000 -0.7105263 -0.2069588), wk = 0.0020000 k( 344) = ( 0.3000000 -0.7105263 0.0164216), wk = 0.0020000 k( 345) = ( 0.3000000 -0.7105263 0.2398020), wk = 0.0020000 k( 346) = ( 0.3000000 -0.7105263 0.4631824), wk = 0.0020000 k( 347) = ( 0.3000000 -0.7105263 0.6865628), wk = 0.0020000 k( 348) = ( 0.3000000 -0.7105263 -1.3238607), wk = 0.0020000 k( 349) = ( 0.3000000 -0.7105263 -1.1004803), wk = 0.0020000 k( 350) = ( 0.3000000 -0.7105263 -0.8770999), wk = 0.0020000 k( 351) = ( 0.3000000 -0.7105263 -0.6537195), wk = 0.0020000 k( 352) = ( 0.3000000 -0.7105263 -0.4303391), wk = 0.0020000 k( 353) = ( 0.4000000 -0.6834128 -0.4139175), wk = 0.0020000 k( 354) = ( 0.4000000 -0.6834128 -0.1905371), wk = 0.0020000 k( 355) = ( 0.4000000 -0.6834128 0.0328433), wk = 0.0020000 k( 356) = ( 0.4000000 -0.6834128 0.2562237), wk = 0.0020000 k( 357) = ( 0.4000000 -0.6834128 0.4796040), wk = 0.0020000 k( 358) = ( 0.4000000 -0.6834128 -1.5308195), wk = 0.0020000 k( 359) = ( 0.4000000 -0.6834128 -1.3074391), wk = 0.0020000 k( 360) = ( 0.4000000 -0.6834128 -1.0840587), wk = 0.0020000 k( 361) = ( 0.4000000 -0.6834128 -0.8606783), wk = 0.0020000 k( 362) = ( 0.4000000 -0.6834128 -0.6372979), wk = 0.0020000 k( 363) = ( 0.4000000 -0.4854461 -0.5173969), wk = 0.0020000 k( 364) = ( 0.4000000 -0.4854461 -0.2940165), wk = 0.0020000 k( 365) = ( 0.4000000 -0.4854461 -0.0706361), wk = 0.0020000 k( 366) = ( 0.4000000 -0.4854461 0.1527443), wk = 0.0020000 k( 367) = ( 0.4000000 -0.4854461 0.3761247), wk = 0.0020000 k( 368) = ( 0.4000000 -0.4854461 -1.6342988), wk = 0.0020000 k( 369) = ( 0.4000000 -0.4854461 -1.4109184), wk = 0.0020000 k( 370) = ( 0.4000000 -0.4854461 -1.1875381), wk = 0.0020000 k( 371) = ( 0.4000000 -0.4854461 -0.9641577), wk = 0.0020000 k( 372) = ( 0.4000000 -0.4854461 -0.7407773), wk = 0.0020000 k( 373) = ( 0.4000000 -0.2874794 -0.6208763), wk = 0.0020000 k( 374) = ( 0.4000000 -0.2874794 -0.3974959), wk = 0.0020000 k( 375) = ( 0.4000000 -0.2874794 -0.1741155), wk = 0.0020000 k( 376) = ( 0.4000000 -0.2874794 0.0492649), wk = 0.0020000 k( 377) = ( 0.4000000 -0.2874794 0.2726453), wk = 0.0020000 k( 378) = ( 0.4000000 -0.2874794 -1.7377782), wk = 0.0020000 k( 379) = ( 0.4000000 -0.2874794 -1.5143978), wk = 0.0020000 k( 380) = ( 0.4000000 -0.2874794 -1.2910174), wk = 0.0020000 k( 381) = ( 0.4000000 -0.2874794 -1.0676370), wk = 0.0020000 k( 382) = ( 0.4000000 -0.2874794 -0.8442567), wk = 0.0020000 k( 383) = ( 0.4000000 -0.0895127 -0.7243556), wk = 0.0020000 k( 384) = ( 0.4000000 -0.0895127 -0.5009753), wk = 0.0020000 k( 385) = ( 0.4000000 -0.0895127 -0.2775949), wk = 0.0020000 k( 386) = ( 0.4000000 -0.0895127 -0.0542145), wk = 0.0020000 k( 387) = ( 0.4000000 -0.0895127 0.1691659), wk = 0.0020000 k( 388) = ( 0.4000000 -0.0895127 -1.8412576), wk = 0.0020000 k( 389) = ( 0.4000000 -0.0895127 -1.6178772), wk = 0.0020000 k( 390) = ( 0.4000000 -0.0895127 -1.3944968), wk = 0.0020000 k( 391) = ( 0.4000000 -0.0895127 -1.1711164), wk = 0.0020000 k( 392) = ( 0.4000000 -0.0895127 -0.9477360), wk = 0.0020000 k( 393) = ( 0.4000000 0.1084540 -0.8278350), wk = 0.0020000 k( 394) = ( 0.4000000 0.1084540 -0.6044546), wk = 0.0020000 k( 395) = ( 0.4000000 0.1084540 -0.3810742), wk = 0.0020000 k( 396) = ( 0.4000000 0.1084540 -0.1576939), wk = 0.0020000 k( 397) = ( 0.4000000 0.1084540 0.0656865), wk = 0.0020000 k( 398) = ( 0.4000000 0.1084540 -1.9447370), wk = 0.0020000 k( 399) = ( 0.4000000 0.1084540 -1.7213566), wk = 0.0020000 k( 400) = ( 0.4000000 0.1084540 -1.4979762), wk = 0.0020000 k( 401) = ( 0.4000000 0.1084540 -1.2745958), wk = 0.0020000 k( 402) = ( 0.4000000 0.1084540 -1.0512154), wk = 0.0020000 k( 403) = ( 0.4000000 -1.6732463 0.1034794), wk = 0.0020000 k( 404) = ( 0.4000000 -1.6732463 0.3268598), wk = 0.0020000 k( 405) = ( 0.4000000 -1.6732463 0.5502402), wk = 0.0020000 k( 406) = ( 0.4000000 -1.6732463 0.7736205), wk = 0.0020000 k( 407) = ( 0.4000000 -1.6732463 0.9970009), wk = 0.0020000 k( 408) = ( 0.4000000 -1.6732463 -1.0134226), wk = 0.0020000 k( 409) = ( 0.4000000 -1.6732463 -0.7900422), wk = 0.0020000 k( 410) = ( 0.4000000 -1.6732463 -0.5666618), wk = 0.0020000 k( 411) = ( 0.4000000 -1.6732463 -0.3432814), wk = 0.0020000 k( 412) = ( 0.4000000 -1.6732463 -0.1199010), wk = 0.0020000 k( 413) = ( 0.4000000 -1.4752796 0.0000000), wk = 0.0020000 k( 414) = ( 0.4000000 -1.4752796 0.2233804), wk = 0.0020000 k( 415) = ( 0.4000000 -1.4752796 0.4467608), wk = 0.0020000 k( 416) = ( 0.4000000 -1.4752796 0.6701412), wk = 0.0020000 k( 417) = ( 0.4000000 -1.4752796 0.8935216), wk = 0.0020000 k( 418) = ( 0.4000000 -1.4752796 -1.1169019), wk = 0.0020000 k( 419) = ( 0.4000000 -1.4752796 -0.8935216), wk = 0.0020000 k( 420) = ( 0.4000000 -1.4752796 -0.6701412), wk = 0.0020000 k( 421) = ( 0.4000000 -1.4752796 -0.4467608), wk = 0.0020000 k( 422) = ( 0.4000000 -1.4752796 -0.2233804), wk = 0.0020000 k( 423) = ( 0.4000000 -1.2773129 -0.1034794), wk = 0.0020000 k( 424) = ( 0.4000000 -1.2773129 0.1199010), wk = 0.0020000 k( 425) = ( 0.4000000 -1.2773129 0.3432814), wk = 0.0020000 k( 426) = ( 0.4000000 -1.2773129 0.5666618), wk = 0.0020000 k( 427) = ( 0.4000000 -1.2773129 0.7900422), wk = 0.0020000 k( 428) = ( 0.4000000 -1.2773129 -1.2203813), wk = 0.0020000 k( 429) = ( 0.4000000 -1.2773129 -0.9970009), wk = 0.0020000 k( 430) = ( 0.4000000 -1.2773129 -0.7736205), wk = 0.0020000 k( 431) = ( 0.4000000 -1.2773129 -0.5502402), wk = 0.0020000 k( 432) = ( 0.4000000 -1.2773129 -0.3268598), wk = 0.0020000 k( 433) = ( 0.4000000 -1.0793462 -0.2069588), wk = 0.0020000 k( 434) = ( 0.4000000 -1.0793462 0.0164216), wk = 0.0020000 k( 435) = ( 0.4000000 -1.0793462 0.2398020), wk = 0.0020000 k( 436) = ( 0.4000000 -1.0793462 0.4631824), wk = 0.0020000 k( 437) = ( 0.4000000 -1.0793462 0.6865628), wk = 0.0020000 k( 438) = ( 0.4000000 -1.0793462 -1.3238607), wk = 0.0020000 k( 439) = ( 0.4000000 -1.0793462 -1.1004803), wk = 0.0020000 k( 440) = ( 0.4000000 -1.0793462 -0.8770999), wk = 0.0020000 k( 441) = ( 0.4000000 -1.0793462 -0.6537195), wk = 0.0020000 k( 442) = ( 0.4000000 -1.0793462 -0.4303391), wk = 0.0020000 k( 443) = ( 0.4000000 -0.8813795 -0.3104381), wk = 0.0020000 k( 444) = ( 0.4000000 -0.8813795 -0.0870577), wk = 0.0020000 k( 445) = ( 0.4000000 -0.8813795 0.1363226), wk = 0.0020000 k( 446) = ( 0.4000000 -0.8813795 0.3597030), wk = 0.0020000 k( 447) = ( 0.4000000 -0.8813795 0.5830834), wk = 0.0020000 k( 448) = ( 0.4000000 -0.8813795 -1.4273401), wk = 0.0020000 k( 449) = ( 0.4000000 -0.8813795 -1.2039597), wk = 0.0020000 k( 450) = ( 0.4000000 -0.8813795 -0.9805793), wk = 0.0020000 k( 451) = ( 0.4000000 -0.8813795 -0.7571989), wk = 0.0020000 k( 452) = ( 0.4000000 -0.8813795 -0.5338185), wk = 0.0020000 k( 453) = ( -0.5000000 0.8542660 0.5173969), wk = 0.0010000 k( 454) = ( -0.5000000 0.8542660 0.7407773), wk = 0.0020000 k( 455) = ( -0.5000000 0.8542660 0.9641577), wk = 0.0020000 k( 456) = ( -0.5000000 0.8542660 1.1875381), wk = 0.0020000 k( 457) = ( -0.5000000 0.8542660 1.4109184), wk = 0.0020000 k( 458) = ( -0.5000000 0.8542660 -0.5995051), wk = 0.0010000 k( 459) = ( -0.5000000 1.0522327 0.4139175), wk = 0.0020000 k( 460) = ( -0.5000000 1.0522327 0.6372979), wk = 0.0020000 k( 461) = ( -0.5000000 1.0522327 0.8606783), wk = 0.0020000 k( 462) = ( -0.5000000 1.0522327 1.0840587), wk = 0.0020000 k( 463) = ( -0.5000000 1.0522327 1.3074391), wk = 0.0020000 k( 464) = ( -0.5000000 1.0522327 -0.7029844), wk = 0.0020000 k( 465) = ( -0.5000000 1.0522327 -0.4796040), wk = 0.0020000 k( 466) = ( -0.5000000 1.0522327 -0.2562237), wk = 0.0020000 k( 467) = ( -0.5000000 1.0522327 -0.0328433), wk = 0.0020000 k( 468) = ( -0.5000000 1.0522327 0.1905371), wk = 0.0020000 k( 469) = ( -0.5000000 1.2501994 0.3104381), wk = 0.0020000 k( 470) = ( -0.5000000 1.2501994 0.5338185), wk = 0.0020000 k( 471) = ( -0.5000000 1.2501994 0.7571989), wk = 0.0020000 k( 472) = ( -0.5000000 1.2501994 0.9805793), wk = 0.0020000 k( 473) = ( -0.5000000 1.2501994 1.2039597), wk = 0.0020000 k( 474) = ( -0.5000000 1.2501994 -0.8064638), wk = 0.0020000 k( 475) = ( -0.5000000 1.2501994 -0.5830834), wk = 0.0020000 k( 476) = ( -0.5000000 1.2501994 -0.3597030), wk = 0.0020000 k( 477) = ( -0.5000000 1.2501994 -0.1363226), wk = 0.0020000 k( 478) = ( -0.5000000 1.2501994 0.0870577), wk = 0.0020000 k( 479) = ( -0.5000000 1.4481661 0.2069588), wk = 0.0020000 k( 480) = ( -0.5000000 1.4481661 0.4303391), wk = 0.0020000 k( 481) = ( -0.5000000 1.4481661 0.6537195), wk = 0.0020000 k( 482) = ( -0.5000000 1.4481661 0.8770999), wk = 0.0020000 k( 483) = ( -0.5000000 1.4481661 1.1004803), wk = 0.0020000 k( 484) = ( -0.5000000 1.4481661 -0.9099432), wk = 0.0020000 k( 485) = ( -0.5000000 1.4481661 -0.6865628), wk = 0.0020000 k( 486) = ( -0.5000000 1.4481661 -0.4631824), wk = 0.0020000 k( 487) = ( -0.5000000 1.4481661 -0.2398020), wk = 0.0020000 k( 488) = ( -0.5000000 1.4481661 -0.0164216), wk = 0.0020000 k( 489) = ( -0.5000000 1.6461328 0.1034794), wk = 0.0020000 k( 490) = ( -0.5000000 1.6461328 0.3268598), wk = 0.0020000 k( 491) = ( -0.5000000 1.6461328 0.5502402), wk = 0.0020000 k( 492) = ( -0.5000000 1.6461328 0.7736205), wk = 0.0020000 k( 493) = ( -0.5000000 1.6461328 0.9970009), wk = 0.0020000 k( 494) = ( -0.5000000 1.6461328 -1.0134226), wk = 0.0020000 k( 495) = ( -0.5000000 1.6461328 -0.7900422), wk = 0.0020000 k( 496) = ( -0.5000000 1.6461328 -0.5666618), wk = 0.0020000 k( 497) = ( -0.5000000 1.6461328 -0.3432814), wk = 0.0020000 k( 498) = ( -0.5000000 1.6461328 -0.1199010), wk = 0.0020000 k( 499) = ( -0.5000000 -0.1355675 1.0347938), wk = 0.0010000 k( 500) = ( -0.5000000 -0.1355675 1.2581742), wk = 0.0020000 k( 501) = ( -0.5000000 -0.1355675 1.4815546), wk = 0.0020000 k( 502) = ( -0.5000000 -0.1355675 1.7049349), wk = 0.0020000 k( 503) = ( -0.5000000 -0.1355675 1.9283153), wk = 0.0020000 k( 504) = ( -0.5000000 -0.1355675 -0.0821082), wk = 0.0010000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0020000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0020000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0020000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0020000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0020000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0020000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0020000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0020000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0020000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0020000 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0020000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0020000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0020000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0020000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0020000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0020000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0020000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0020000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0020000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0020000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0020000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0020000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0020000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0020000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0020000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0020000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0020000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0020000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0020000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0020000 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0020000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0020000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0020000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0020000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0020000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0020000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0020000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0020000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0020000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0020000 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0010000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0020000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0020000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0020000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0020000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0010000 k( 53) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0020000 k( 54) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0020000 k( 55) = ( 0.1000000 0.0000000 0.2000000), wk = 0.0020000 k( 56) = ( 0.1000000 0.0000000 0.3000000), wk = 0.0020000 k( 57) = ( 0.1000000 0.0000000 0.4000000), wk = 0.0020000 k( 58) = ( 0.1000000 0.0000000 -0.5000000), wk = 0.0020000 k( 59) = ( 0.1000000 0.0000000 -0.4000000), wk = 0.0020000 k( 60) = ( 0.1000000 0.0000000 -0.3000000), wk = 0.0020000 k( 61) = ( 0.1000000 0.0000000 -0.2000000), wk = 0.0020000 k( 62) = ( 0.1000000 0.0000000 -0.1000000), wk = 0.0020000 k( 63) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0020000 k( 64) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0020000 k( 65) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0020000 k( 66) = ( 0.1000000 0.1000000 0.3000000), wk = 0.0020000 k( 67) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0020000 k( 68) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0020000 k( 69) = ( 0.1000000 0.1000000 -0.4000000), wk = 0.0020000 k( 70) = ( 0.1000000 0.1000000 -0.3000000), wk = 0.0020000 k( 71) = ( 0.1000000 0.1000000 -0.2000000), wk = 0.0020000 k( 72) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0020000 k( 73) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0020000 k( 74) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0020000 k( 75) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0020000 k( 76) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0020000 k( 77) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0020000 k( 78) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0020000 k( 79) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0020000 k( 80) = ( 0.1000000 0.2000000 -0.3000000), wk = 0.0020000 k( 81) = ( 0.1000000 0.2000000 -0.2000000), wk = 0.0020000 k( 82) = ( 0.1000000 0.2000000 -0.1000000), wk = 0.0020000 k( 83) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0020000 k( 84) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0020000 k( 85) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0020000 k( 86) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0020000 k( 87) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0020000 k( 88) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0020000 k( 89) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0020000 k( 90) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0020000 k( 91) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0020000 k( 92) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0020000 k( 93) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0020000 k( 94) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0020000 k( 95) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0020000 k( 96) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0020000 k( 97) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0020000 k( 98) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0020000 k( 99) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0020000 k( 100) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0020000 k( 101) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0020000 k( 102) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0020000 k( 103) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0020000 k( 104) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0020000 k( 105) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0020000 k( 106) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0020000 k( 107) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0020000 k( 108) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 109) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 110) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 111) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 112) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 113) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0020000 k( 114) = ( 0.1000000 -0.4000000 0.1000000), wk = 0.0020000 k( 115) = ( 0.1000000 -0.4000000 0.2000000), wk = 0.0020000 k( 116) = ( 0.1000000 -0.4000000 0.3000000), wk = 0.0020000 k( 117) = ( 0.1000000 -0.4000000 0.4000000), wk = 0.0020000 k( 118) = ( 0.1000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 119) = ( 0.1000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 120) = ( 0.1000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 121) = ( 0.1000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 122) = ( 0.1000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 123) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0020000 k( 124) = ( 0.1000000 -0.3000000 0.1000000), wk = 0.0020000 k( 125) = ( 0.1000000 -0.3000000 0.2000000), wk = 0.0020000 k( 126) = ( 0.1000000 -0.3000000 0.3000000), wk = 0.0020000 k( 127) = ( 0.1000000 -0.3000000 0.4000000), wk = 0.0020000 k( 128) = ( 0.1000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 129) = ( 0.1000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 130) = ( 0.1000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 131) = ( 0.1000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 132) = ( 0.1000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 133) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0020000 k( 134) = ( 0.1000000 -0.2000000 0.1000000), wk = 0.0020000 k( 135) = ( 0.1000000 -0.2000000 0.2000000), wk = 0.0020000 k( 136) = ( 0.1000000 -0.2000000 0.3000000), wk = 0.0020000 k( 137) = ( 0.1000000 -0.2000000 0.4000000), wk = 0.0020000 k( 138) = ( 0.1000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 139) = ( 0.1000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 140) = ( 0.1000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 141) = ( 0.1000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 142) = ( 0.1000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 143) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0020000 k( 144) = ( 0.1000000 -0.1000000 0.1000000), wk = 0.0020000 k( 145) = ( 0.1000000 -0.1000000 0.2000000), wk = 0.0020000 k( 146) = ( 0.1000000 -0.1000000 0.3000000), wk = 0.0020000 k( 147) = ( 0.1000000 -0.1000000 0.4000000), wk = 0.0020000 k( 148) = ( 0.1000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 149) = ( 0.1000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 150) = ( 0.1000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 151) = ( 0.1000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 152) = ( 0.1000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 153) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0020000 k( 154) = ( 0.2000000 0.0000000 0.1000000), wk = 0.0020000 k( 155) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0020000 k( 156) = ( 0.2000000 0.0000000 0.3000000), wk = 0.0020000 k( 157) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0020000 k( 158) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0020000 k( 159) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0020000 k( 160) = ( 0.2000000 0.0000000 -0.3000000), wk = 0.0020000 k( 161) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0020000 k( 162) = ( 0.2000000 0.0000000 -0.1000000), wk = 0.0020000 k( 163) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0020000 k( 164) = ( 0.2000000 0.1000000 0.1000000), wk = 0.0020000 k( 165) = ( 0.2000000 0.1000000 0.2000000), wk = 0.0020000 k( 166) = ( 0.2000000 0.1000000 0.3000000), wk = 0.0020000 k( 167) = ( 0.2000000 0.1000000 0.4000000), wk = 0.0020000 k( 168) = ( 0.2000000 0.1000000 -0.5000000), wk = 0.0020000 k( 169) = ( 0.2000000 0.1000000 -0.4000000), wk = 0.0020000 k( 170) = ( 0.2000000 0.1000000 -0.3000000), wk = 0.0020000 k( 171) = ( 0.2000000 0.1000000 -0.2000000), wk = 0.0020000 k( 172) = ( 0.2000000 0.1000000 -0.1000000), wk = 0.0020000 k( 173) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0020000 k( 174) = ( 0.2000000 0.2000000 0.1000000), wk = 0.0020000 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0020000 k( 176) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0020000 k( 177) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0020000 k( 178) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0020000 k( 179) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0020000 k( 180) = ( 0.2000000 0.2000000 -0.3000000), wk = 0.0020000 k( 181) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0020000 k( 182) = ( 0.2000000 0.2000000 -0.1000000), wk = 0.0020000 k( 183) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0020000 k( 184) = ( 0.2000000 0.3000000 0.1000000), wk = 0.0020000 k( 185) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0020000 k( 186) = ( 0.2000000 0.3000000 0.3000000), wk = 0.0020000 k( 187) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0020000 k( 188) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0020000 k( 189) = ( 0.2000000 0.3000000 -0.4000000), wk = 0.0020000 k( 190) = ( 0.2000000 0.3000000 -0.3000000), wk = 0.0020000 k( 191) = ( 0.2000000 0.3000000 -0.2000000), wk = 0.0020000 k( 192) = ( 0.2000000 0.3000000 -0.1000000), wk = 0.0020000 k( 193) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0020000 k( 194) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0020000 k( 195) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0020000 k( 196) = ( 0.2000000 0.4000000 0.3000000), wk = 0.0020000 k( 197) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0020000 k( 198) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0020000 k( 199) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0020000 k( 200) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0020000 k( 201) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0020000 k( 202) = ( 0.2000000 0.4000000 -0.1000000), wk = 0.0020000 k( 203) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0020000 k( 204) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0020000 k( 205) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0020000 k( 206) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0020000 k( 207) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0020000 k( 208) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 209) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 210) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 211) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 212) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 213) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0020000 k( 214) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0020000 k( 215) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0020000 k( 216) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0020000 k( 217) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0020000 k( 218) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 219) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 220) = ( 0.2000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 221) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 222) = ( 0.2000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 223) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0020000 k( 224) = ( 0.2000000 -0.3000000 0.1000000), wk = 0.0020000 k( 225) = ( 0.2000000 -0.3000000 0.2000000), wk = 0.0020000 k( 226) = ( 0.2000000 -0.3000000 0.3000000), wk = 0.0020000 k( 227) = ( 0.2000000 -0.3000000 0.4000000), wk = 0.0020000 k( 228) = ( 0.2000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 229) = ( 0.2000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 230) = ( 0.2000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 231) = ( 0.2000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 232) = ( 0.2000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 233) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0020000 k( 234) = ( 0.2000000 -0.2000000 0.1000000), wk = 0.0020000 k( 235) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0020000 k( 236) = ( 0.2000000 -0.2000000 0.3000000), wk = 0.0020000 k( 237) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0020000 k( 238) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 239) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 240) = ( 0.2000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 241) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 242) = ( 0.2000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 243) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0020000 k( 244) = ( 0.2000000 -0.1000000 0.1000000), wk = 0.0020000 k( 245) = ( 0.2000000 -0.1000000 0.2000000), wk = 0.0020000 k( 246) = ( 0.2000000 -0.1000000 0.3000000), wk = 0.0020000 k( 247) = ( 0.2000000 -0.1000000 0.4000000), wk = 0.0020000 k( 248) = ( 0.2000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 249) = ( 0.2000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 250) = ( 0.2000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 251) = ( 0.2000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 252) = ( 0.2000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 253) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0020000 k( 254) = ( 0.3000000 -0.0000000 0.1000000), wk = 0.0020000 k( 255) = ( 0.3000000 -0.0000000 0.2000000), wk = 0.0020000 k( 256) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0020000 k( 257) = ( 0.3000000 -0.0000000 0.4000000), wk = 0.0020000 k( 258) = ( 0.3000000 -0.0000000 -0.5000000), wk = 0.0020000 k( 259) = ( 0.3000000 -0.0000000 -0.4000000), wk = 0.0020000 k( 260) = ( 0.3000000 -0.0000000 -0.3000000), wk = 0.0020000 k( 261) = ( 0.3000000 -0.0000000 -0.2000000), wk = 0.0020000 k( 262) = ( 0.3000000 -0.0000000 -0.1000000), wk = 0.0020000 k( 263) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0020000 k( 264) = ( 0.3000000 0.1000000 0.1000000), wk = 0.0020000 k( 265) = ( 0.3000000 0.1000000 0.2000000), wk = 0.0020000 k( 266) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0020000 k( 267) = ( 0.3000000 0.1000000 0.4000000), wk = 0.0020000 k( 268) = ( 0.3000000 0.1000000 -0.5000000), wk = 0.0020000 k( 269) = ( 0.3000000 0.1000000 -0.4000000), wk = 0.0020000 k( 270) = ( 0.3000000 0.1000000 -0.3000000), wk = 0.0020000 k( 271) = ( 0.3000000 0.1000000 -0.2000000), wk = 0.0020000 k( 272) = ( 0.3000000 0.1000000 -0.1000000), wk = 0.0020000 k( 273) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0020000 k( 274) = ( 0.3000000 0.2000000 0.1000000), wk = 0.0020000 k( 275) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0020000 k( 276) = ( 0.3000000 0.2000000 0.3000000), wk = 0.0020000 k( 277) = ( 0.3000000 0.2000000 0.4000000), wk = 0.0020000 k( 278) = ( 0.3000000 0.2000000 -0.5000000), wk = 0.0020000 k( 279) = ( 0.3000000 0.2000000 -0.4000000), wk = 0.0020000 k( 280) = ( 0.3000000 0.2000000 -0.3000000), wk = 0.0020000 k( 281) = ( 0.3000000 0.2000000 -0.2000000), wk = 0.0020000 k( 282) = ( 0.3000000 0.2000000 -0.1000000), wk = 0.0020000 k( 283) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0020000 k( 284) = ( 0.3000000 0.3000000 0.1000000), wk = 0.0020000 k( 285) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0020000 k( 286) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0020000 k( 287) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0020000 k( 288) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0020000 k( 289) = ( 0.3000000 0.3000000 -0.4000000), wk = 0.0020000 k( 290) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0020000 k( 291) = ( 0.3000000 0.3000000 -0.2000000), wk = 0.0020000 k( 292) = ( 0.3000000 0.3000000 -0.1000000), wk = 0.0020000 k( 293) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0020000 k( 294) = ( 0.3000000 0.4000000 0.1000000), wk = 0.0020000 k( 295) = ( 0.3000000 0.4000000 0.2000000), wk = 0.0020000 k( 296) = ( 0.3000000 0.4000000 0.3000000), wk = 0.0020000 k( 297) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0020000 k( 298) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0020000 k( 299) = ( 0.3000000 0.4000000 -0.4000000), wk = 0.0020000 k( 300) = ( 0.3000000 0.4000000 -0.3000000), wk = 0.0020000 k( 301) = ( 0.3000000 0.4000000 -0.2000000), wk = 0.0020000 k( 302) = ( 0.3000000 0.4000000 -0.1000000), wk = 0.0020000 k( 303) = ( 0.3000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 304) = ( 0.3000000 -0.5000000 0.1000000), wk = 0.0020000 k( 305) = ( 0.3000000 -0.5000000 0.2000000), wk = 0.0020000 k( 306) = ( 0.3000000 -0.5000000 0.3000000), wk = 0.0020000 k( 307) = ( 0.3000000 -0.5000000 0.4000000), wk = 0.0020000 k( 308) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 309) = ( 0.3000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 310) = ( 0.3000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 311) = ( 0.3000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 312) = ( 0.3000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 313) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0020000 k( 314) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0020000 k( 315) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0020000 k( 316) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0020000 k( 317) = ( 0.3000000 -0.4000000 0.4000000), wk = 0.0020000 k( 318) = ( 0.3000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 319) = ( 0.3000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 320) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 321) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 322) = ( 0.3000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 323) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0020000 k( 324) = ( 0.3000000 -0.3000000 0.1000000), wk = 0.0020000 k( 325) = ( 0.3000000 -0.3000000 0.2000000), wk = 0.0020000 k( 326) = ( 0.3000000 -0.3000000 0.3000000), wk = 0.0020000 k( 327) = ( 0.3000000 -0.3000000 0.4000000), wk = 0.0020000 k( 328) = ( 0.3000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 329) = ( 0.3000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 330) = ( 0.3000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 331) = ( 0.3000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 332) = ( 0.3000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 333) = ( 0.3000000 -0.2000000 -0.0000000), wk = 0.0020000 k( 334) = ( 0.3000000 -0.2000000 0.1000000), wk = 0.0020000 k( 335) = ( 0.3000000 -0.2000000 0.2000000), wk = 0.0020000 k( 336) = ( 0.3000000 -0.2000000 0.3000000), wk = 0.0020000 k( 337) = ( 0.3000000 -0.2000000 0.4000000), wk = 0.0020000 k( 338) = ( 0.3000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 339) = ( 0.3000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 340) = ( 0.3000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 341) = ( 0.3000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 342) = ( 0.3000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 343) = ( 0.3000000 -0.1000000 0.0000000), wk = 0.0020000 k( 344) = ( 0.3000000 -0.1000000 0.1000000), wk = 0.0020000 k( 345) = ( 0.3000000 -0.1000000 0.2000000), wk = 0.0020000 k( 346) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0020000 k( 347) = ( 0.3000000 -0.1000000 0.4000000), wk = 0.0020000 k( 348) = ( 0.3000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 349) = ( 0.3000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 350) = ( 0.3000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 351) = ( 0.3000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 352) = ( 0.3000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 353) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0020000 k( 354) = ( 0.4000000 0.0000000 0.1000000), wk = 0.0020000 k( 355) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0020000 k( 356) = ( 0.4000000 0.0000000 0.3000000), wk = 0.0020000 k( 357) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0020000 k( 358) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0020000 k( 359) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0020000 k( 360) = ( 0.4000000 0.0000000 -0.3000000), wk = 0.0020000 k( 361) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0020000 k( 362) = ( 0.4000000 0.0000000 -0.1000000), wk = 0.0020000 k( 363) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0020000 k( 364) = ( 0.4000000 0.1000000 0.1000000), wk = 0.0020000 k( 365) = ( 0.4000000 0.1000000 0.2000000), wk = 0.0020000 k( 366) = ( 0.4000000 0.1000000 0.3000000), wk = 0.0020000 k( 367) = ( 0.4000000 0.1000000 0.4000000), wk = 0.0020000 k( 368) = ( 0.4000000 0.1000000 -0.5000000), wk = 0.0020000 k( 369) = ( 0.4000000 0.1000000 -0.4000000), wk = 0.0020000 k( 370) = ( 0.4000000 0.1000000 -0.3000000), wk = 0.0020000 k( 371) = ( 0.4000000 0.1000000 -0.2000000), wk = 0.0020000 k( 372) = ( 0.4000000 0.1000000 -0.1000000), wk = 0.0020000 k( 373) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0020000 k( 374) = ( 0.4000000 0.2000000 0.1000000), wk = 0.0020000 k( 375) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0020000 k( 376) = ( 0.4000000 0.2000000 0.3000000), wk = 0.0020000 k( 377) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0020000 k( 378) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0020000 k( 379) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0020000 k( 380) = ( 0.4000000 0.2000000 -0.3000000), wk = 0.0020000 k( 381) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0020000 k( 382) = ( 0.4000000 0.2000000 -0.1000000), wk = 0.0020000 k( 383) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0020000 k( 384) = ( 0.4000000 0.3000000 0.1000000), wk = 0.0020000 k( 385) = ( 0.4000000 0.3000000 0.2000000), wk = 0.0020000 k( 386) = ( 0.4000000 0.3000000 0.3000000), wk = 0.0020000 k( 387) = ( 0.4000000 0.3000000 0.4000000), wk = 0.0020000 k( 388) = ( 0.4000000 0.3000000 -0.5000000), wk = 0.0020000 k( 389) = ( 0.4000000 0.3000000 -0.4000000), wk = 0.0020000 k( 390) = ( 0.4000000 0.3000000 -0.3000000), wk = 0.0020000 k( 391) = ( 0.4000000 0.3000000 -0.2000000), wk = 0.0020000 k( 392) = ( 0.4000000 0.3000000 -0.1000000), wk = 0.0020000 k( 393) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0020000 k( 394) = ( 0.4000000 0.4000000 0.1000000), wk = 0.0020000 k( 395) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0020000 k( 396) = ( 0.4000000 0.4000000 0.3000000), wk = 0.0020000 k( 397) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0020000 k( 398) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0020000 k( 399) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0020000 k( 400) = ( 0.4000000 0.4000000 -0.3000000), wk = 0.0020000 k( 401) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0020000 k( 402) = ( 0.4000000 0.4000000 -0.1000000), wk = 0.0020000 k( 403) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0020000 k( 404) = ( 0.4000000 -0.5000000 0.1000000), wk = 0.0020000 k( 405) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0020000 k( 406) = ( 0.4000000 -0.5000000 0.3000000), wk = 0.0020000 k( 407) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0020000 k( 408) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 409) = ( 0.4000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 410) = ( 0.4000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 411) = ( 0.4000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 412) = ( 0.4000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 413) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0020000 k( 414) = ( 0.4000000 -0.4000000 0.1000000), wk = 0.0020000 k( 415) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0020000 k( 416) = ( 0.4000000 -0.4000000 0.3000000), wk = 0.0020000 k( 417) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0020000 k( 418) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 419) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 420) = ( 0.4000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 421) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 422) = ( 0.4000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 423) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0020000 k( 424) = ( 0.4000000 -0.3000000 0.1000000), wk = 0.0020000 k( 425) = ( 0.4000000 -0.3000000 0.2000000), wk = 0.0020000 k( 426) = ( 0.4000000 -0.3000000 0.3000000), wk = 0.0020000 k( 427) = ( 0.4000000 -0.3000000 0.4000000), wk = 0.0020000 k( 428) = ( 0.4000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 429) = ( 0.4000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 430) = ( 0.4000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 431) = ( 0.4000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 432) = ( 0.4000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 433) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0020000 k( 434) = ( 0.4000000 -0.2000000 0.1000000), wk = 0.0020000 k( 435) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0020000 k( 436) = ( 0.4000000 -0.2000000 0.3000000), wk = 0.0020000 k( 437) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0020000 k( 438) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 439) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 440) = ( 0.4000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 441) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 442) = ( 0.4000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 443) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0020000 k( 444) = ( 0.4000000 -0.1000000 0.1000000), wk = 0.0020000 k( 445) = ( 0.4000000 -0.1000000 0.2000000), wk = 0.0020000 k( 446) = ( 0.4000000 -0.1000000 0.3000000), wk = 0.0020000 k( 447) = ( 0.4000000 -0.1000000 0.4000000), wk = 0.0020000 k( 448) = ( 0.4000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 449) = ( 0.4000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 450) = ( 0.4000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 451) = ( 0.4000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 452) = ( 0.4000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 453) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0010000 k( 454) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0020000 k( 455) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0020000 k( 456) = ( -0.5000000 0.0000000 0.3000000), wk = 0.0020000 k( 457) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0020000 k( 458) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0010000 k( 459) = ( -0.5000000 0.1000000 -0.0000000), wk = 0.0020000 k( 460) = ( -0.5000000 0.1000000 0.1000000), wk = 0.0020000 k( 461) = ( -0.5000000 0.1000000 0.2000000), wk = 0.0020000 k( 462) = ( -0.5000000 0.1000000 0.3000000), wk = 0.0020000 k( 463) = ( -0.5000000 0.1000000 0.4000000), wk = 0.0020000 k( 464) = ( -0.5000000 0.1000000 -0.5000000), wk = 0.0020000 k( 465) = ( -0.5000000 0.1000000 -0.4000000), wk = 0.0020000 k( 466) = ( -0.5000000 0.1000000 -0.3000000), wk = 0.0020000 k( 467) = ( -0.5000000 0.1000000 -0.2000000), wk = 0.0020000 k( 468) = ( -0.5000000 0.1000000 -0.1000000), wk = 0.0020000 k( 469) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0020000 k( 470) = ( -0.5000000 0.2000000 0.1000000), wk = 0.0020000 k( 471) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0020000 k( 472) = ( -0.5000000 0.2000000 0.3000000), wk = 0.0020000 k( 473) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0020000 k( 474) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0020000 k( 475) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0020000 k( 476) = ( -0.5000000 0.2000000 -0.3000000), wk = 0.0020000 k( 477) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0020000 k( 478) = ( -0.5000000 0.2000000 -0.1000000), wk = 0.0020000 k( 479) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0020000 k( 480) = ( -0.5000000 0.3000000 0.1000000), wk = 0.0020000 k( 481) = ( -0.5000000 0.3000000 0.2000000), wk = 0.0020000 k( 482) = ( -0.5000000 0.3000000 0.3000000), wk = 0.0020000 k( 483) = ( -0.5000000 0.3000000 0.4000000), wk = 0.0020000 k( 484) = ( -0.5000000 0.3000000 -0.5000000), wk = 0.0020000 k( 485) = ( -0.5000000 0.3000000 -0.4000000), wk = 0.0020000 k( 486) = ( -0.5000000 0.3000000 -0.3000000), wk = 0.0020000 k( 487) = ( -0.5000000 0.3000000 -0.2000000), wk = 0.0020000 k( 488) = ( -0.5000000 0.3000000 -0.1000000), wk = 0.0020000 k( 489) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0020000 k( 490) = ( -0.5000000 0.4000000 0.1000000), wk = 0.0020000 k( 491) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0020000 k( 492) = ( -0.5000000 0.4000000 0.3000000), wk = 0.0020000 k( 493) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0020000 k( 494) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0020000 k( 495) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0020000 k( 496) = ( -0.5000000 0.4000000 -0.3000000), wk = 0.0020000 k( 497) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0020000 k( 498) = ( -0.5000000 0.4000000 -0.1000000), wk = 0.0020000 k( 499) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0010000 k( 500) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0020000 k( 501) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0020000 k( 502) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0020000 k( 503) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0020000 k( 504) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0010000 Dense grid: 30367 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 24121 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 104, 46) NL pseudopotentials 0.08 Mb ( 52, 96) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.00 Mb ( 475) G-vector shells 0.00 Mb ( 402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 104, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.13 Mb ( 96, 2, 46) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.99800, renormalised to 38.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 48.1 secs per-process dynamical memory: 91.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 1.736E-01 0.000E+00 total cpu time spent up to now is 153.0 secs total energy = -366.96758601 Ry Harris-Foulkes estimate = -371.22363753 Ry estimated scf accuracy < 5.24347728 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.880E+01 0.000E+00 total cpu time spent up to now is 323.4 secs total energy = -497.35191037 Ry Harris-Foulkes estimate = -460.13547634 Ry estimated scf accuracy < 266534.73328084 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 2.726E+01 0.000E+00 total cpu time spent up to now is 435.6 secs total energy = -476.18418689 Ry Harris-Foulkes estimate = -498.51645751 Ry estimated scf accuracy < 276285.46096282 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 2.964E+01 0.000E+00 total cpu time spent up to now is 527.7 secs total energy = -443.82759551 Ry Harris-Foulkes estimate = -476.42626267 Ry estimated scf accuracy < 272411.78336831 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 2.993E+01 0.000E+00 total cpu time spent up to now is 621.9 secs total energy = -450.23448637 Ry Harris-Foulkes estimate = -444.88026628 Ry estimated scf accuracy < 263645.18943929 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 3.757E+01 0.000E+00 total cpu time spent up to now is 750.0 secs total energy = -290.70810771 Ry Harris-Foulkes estimate = -464.32570139 Ry estimated scf accuracy < 430990.63339236 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 3.311E+01 0.000E+00 total cpu time spent up to now is 890.7 secs total energy = -579.89813729 Ry Harris-Foulkes estimate = -505.35299476 Ry estimated scf accuracy < 512633.18986336 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.507E+01 0.000E+00 total cpu time spent up to now is 1011.3 secs total energy = -666.35116975 Ry Harris-Foulkes estimate = -597.13983435 Ry estimated scf accuracy < 533578.93684801 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.952E+01 0.000E+00 total cpu time spent up to now is 1107.5 secs total energy = -617.75175145 Ry Harris-Foulkes estimate = -687.05878896 Ry estimated scf accuracy < 558187.93464157 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.646E+01 0.000E+00 total cpu time spent up to now is 1237.2 secs total energy = 1037.57723722 Ry Harris-Foulkes estimate = -674.15710927 Ry estimated scf accuracy < 484407.06436600 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 negative rho (up, down): 2.011E+01 0.000E+00 total cpu time spent up to now is 1444.1 secs total energy = -812.01379442 Ry Harris-Foulkes estimate = -2013.60836052 Ry estimated scf accuracy < 581114.41496169 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 negative rho (up, down): 4.220E+01 0.000E+00 total cpu time spent up to now is 1636.9 secs total energy = -729.07336063 Ry Harris-Foulkes estimate = -856.32848209 Ry estimated scf accuracy < 564631.83981102 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 negative rho (up, down): 4.494E+01 0.000E+00 total cpu time spent up to now is 1813.0 secs total energy = -1039.14110848 Ry Harris-Foulkes estimate = -916.84892553 Ry estimated scf accuracy < 551108.78496006 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 5.037E+01 0.000E+00 total cpu time spent up to now is 1932.5 secs total energy = -1169.57675837 Ry Harris-Foulkes estimate = -1046.13566146 Ry estimated scf accuracy < 565946.76727495 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.218E+01 0.000E+00 total cpu time spent up to now is 2030.6 secs total energy = -1198.18924602 Ry Harris-Foulkes estimate = -1185.39301932 Ry estimated scf accuracy < 575834.31848910 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.362E+01 0.000E+00 total cpu time spent up to now is 2133.1 secs total energy = -1307.97749412 Ry Harris-Foulkes estimate = -1219.87641434 Ry estimated scf accuracy < 573650.86922871 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 5.315E+01 0.000E+00 total cpu time spent up to now is 2301.6 secs total energy = -1109.47391029 Ry Harris-Foulkes estimate = -1336.81560887 Ry estimated scf accuracy < 571980.95829639 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 negative rho (up, down): 5.365E+01 0.000E+00 total cpu time spent up to now is 2470.6 secs total energy = 909.69173234 Ry Harris-Foulkes estimate = -1130.69884663 Ry estimated scf accuracy < 575394.35215019 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.3 negative rho (up, down): 4.231E+01 0.000E+00 total cpu time spent up to now is 2828.3 secs total energy = 334.46353470 Ry Harris-Foulkes estimate = -3823.06302313 Ry estimated scf accuracy < 567817.59250105 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.1 negative rho (up, down): 3.824E+01 0.000E+00 total cpu time spent up to now is 3232.9 secs total energy = -1484.66515187 Ry Harris-Foulkes estimate = -3186.72258918 Ry estimated scf accuracy < 578984.42477762 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 1.270E+02 0.000E+00 total cpu time spent up to now is 3489.0 secs total energy = 23716.20946107 Ry Harris-Foulkes estimate = -2837.16268047 Ry estimated scf accuracy < 578728.93674250 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 29.3 negative rho (up, down): 4.040E+01 0.000E+00 total cpu time spent up to now is 4235.8 secs total energy = -13469.47208621 Ry Harris-Foulkes estimate = -55911.59391254 Ry estimated scf accuracy < 608582.10989270 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.2 negative rho (up, down): 7.386E+01 0.000E+00 total cpu time spent up to now is 4622.6 secs total energy = -20444.40147155 Ry Harris-Foulkes estimate = -13933.49838013 Ry estimated scf accuracy < 567422.01447810 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 12.2 negative rho (up, down): 5.049E+01 0.000E+00 total cpu time spent up to now is 4932.0 secs total energy = 2265.09485728 Ry Harris-Foulkes estimate = -23006.17934595 Ry estimated scf accuracy < 515877.14252466 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.834E+01 0.000E+00 total cpu time spent up to now is 5431.8 secs total energy = -1235.78446391 Ry Harris-Foulkes estimate = -10872.14176827 Ry estimated scf accuracy < 573020.40387826 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 negative rho (up, down): 5.304E+01 0.000E+00 total cpu time spent up to now is 5714.9 secs total energy = -4948.12111801 Ry Harris-Foulkes estimate = -4842.79835721 Ry estimated scf accuracy < 543730.06310573 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.960E+01 0.000E+00 total cpu time spent up to now is 6109.3 secs total energy = 174.73960667 Ry Harris-Foulkes estimate = -23524.72177145 Ry estimated scf accuracy < 599465.46169863 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 1.052E+02 0.000E+00 total cpu time spent up to now is 6291.5 secs total energy = 13513.26178300 Ry Harris-Foulkes estimate = -2492.42511869 Ry estimated scf accuracy < 468302.60529491 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 29.7 negative rho (up, down): 1.437E+02 0.000E+00 total cpu time spent up to now is 7207.0 secs total energy = 12105.24743722 Ry Harris-Foulkes estimate = -46881.74900044 Ry estimated scf accuracy < 571170.68044950 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 5.321E+01 0.000E+00 total cpu time spent up to now is 7549.5 secs total energy = -13458.45364964 Ry Harris-Foulkes estimate = -88191.23056643 Ry estimated scf accuracy < 639146.81067026 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 negative rho (up, down): 9.884E+01 0.000E+00 total cpu time spent up to now is 7815.5 secs total energy = -44253.31867284 Ry Harris-Foulkes estimate = -14827.94893372 Ry estimated scf accuracy < 560060.85153423 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 6.562E+01 0.000E+00 total cpu time spent up to now is 8140.7 secs total energy = 16412.32394572 Ry Harris-Foulkes estimate = -46702.16990878 Ry estimated scf accuracy < 601739.88882112 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.0 negative rho (up, down): 3.045E+01 0.000E+00 total cpu time spent up to now is 8561.5 secs total energy = 3247.22531105 Ry Harris-Foulkes estimate = -22506.73999577 Ry estimated scf accuracy < 600809.02175061 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 7.062E+01 0.000E+00 total cpu time spent up to now is 8754.0 secs total energy = -26177.88833542 Ry Harris-Foulkes estimate = -5990.13289960 Ry estimated scf accuracy < 544506.97922545 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 18.5 negative rho (up, down): 5.766E+01 0.000E+00 total cpu time spent up to now is 9203.2 secs total energy = -12749.88096622 Ry Harris-Foulkes estimate = -33464.34450609 Ry estimated scf accuracy < 581424.44468429 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 6.657E+01 0.000E+00 total cpu time spent up to now is 9382.3 secs total energy = -15088.02336701 Ry Harris-Foulkes estimate = -13049.87561921 Ry estimated scf accuracy < 506384.06526169 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 6.403E+01 0.000E+00 total cpu time spent up to now is 9574.8 secs total energy = 22526.90322390 Ry Harris-Foulkes estimate = -16792.93239647 Ry estimated scf accuracy < 535762.50089906 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.5 negative rho (up, down): 2.611E+01 0.000E+00 total cpu time spent up to now is 10188.7 secs total energy = 1463.22642963 Ry Harris-Foulkes estimate = -27080.61072573 Ry estimated scf accuracy < 595006.65643239 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 4.063E+01 0.000E+00 total cpu time spent up to now is 10423.2 secs total energy = -4887.73085461 Ry Harris-Foulkes estimate = -6098.45466829 Ry estimated scf accuracy < 565942.04883469 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.899E+01 0.000E+00 total cpu time spent up to now is 10560.3 secs total energy = -1614.67281213 Ry Harris-Foulkes estimate = -5226.65031507 Ry estimated scf accuracy < 578216.71420648 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 5.355E+01 0.000E+00 total cpu time spent up to now is 10708.9 secs total energy = -1395.02500529 Ry Harris-Foulkes estimate = -1921.87051230 Ry estimated scf accuracy < 545152.78774286 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 4.283E+01 0.000E+00 total cpu time spent up to now is 10877.9 secs total energy = -1821.05816843 Ry Harris-Foulkes estimate = -6140.80501379 Ry estimated scf accuracy < 549280.17787581 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 4.953E+01 0.000E+00 total cpu time spent up to now is 11055.1 secs total energy = 4837.53132337 Ry Harris-Foulkes estimate = -2099.08592620 Ry estimated scf accuracy < 515954.09451336 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 negative rho (up, down): 2.465E+01 0.000E+00 total cpu time spent up to now is 11269.8 secs total energy = 166.22183577 Ry Harris-Foulkes estimate = -7305.50237187 Ry estimated scf accuracy < 507569.15984779 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 3.632E+01 0.000E+00 total cpu time spent up to now is 11446.4 secs total energy = -1159.97980651 Ry Harris-Foulkes estimate = -2240.38977056 Ry estimated scf accuracy < 543316.60806016 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 negative rho (up, down): 4.757E+01 0.000E+00 total cpu time spent up to now is 11673.9 secs total energy = -5123.87526438 Ry Harris-Foulkes estimate = -3932.99632457 Ry estimated scf accuracy < 569774.67435090 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 4.385E+01 0.000E+00 total cpu time spent up to now is 11884.3 secs total energy = -1076.43946762 Ry Harris-Foulkes estimate = -8545.52434736 Ry estimated scf accuracy < 534267.12297271 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 negative rho (up, down): 4.294E+01 0.000E+00 total cpu time spent up to now is 12205.9 secs total energy = -1512.78041849 Ry Harris-Foulkes estimate = -2736.57326522 Ry estimated scf accuracy < 515730.68287129 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 4.217E+01 0.000E+00 total cpu time spent up to now is 12405.8 secs total energy = -1950.98612696 Ry Harris-Foulkes estimate = -2181.35837456 Ry estimated scf accuracy < 476211.18276881 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 4.857E+01 0.000E+00 total cpu time spent up to now is 12534.3 secs total energy = -2539.22887951 Ry Harris-Foulkes estimate = -1979.21704104 Ry estimated scf accuracy < 506957.08649117 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 5.172E+01 0.000E+00 total cpu time spent up to now is 12701.4 secs total energy = -3520.57741018 Ry Harris-Foulkes estimate = -2583.79299750 Ry estimated scf accuracy < 528969.29763136 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 negative rho (up, down): 5.211E+01 0.000E+00 total cpu time spent up to now is 12935.7 secs total energy = -3205.34447515 Ry Harris-Foulkes estimate = -3751.47426120 Ry estimated scf accuracy < 540187.90391560 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 1.174E+02 0.000E+00 total cpu time spent up to now is 13127.1 secs total energy = 17805.82823200 Ry Harris-Foulkes estimate = -3241.40646183 Ry estimated scf accuracy < 543044.47408910 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 21.4 negative rho (up, down): 4.419E+01 0.000E+00 total cpu time spent up to now is 13747.3 secs total energy = -12750.94730065 Ry Harris-Foulkes estimate = -37007.38945944 Ry estimated scf accuracy < 598124.89515589 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 negative rho (up, down): 8.923E+01 0.000E+00 total cpu time spent up to now is 14167.0 secs total energy = -4551.10200697 Ry Harris-Foulkes estimate = -14929.97209345 Ry estimated scf accuracy < 579598.36922660 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 22.1 negative rho (up, down): 4.584E+01 0.000E+00 total cpu time spent up to now is 14857.5 secs total energy = -5364.00716356 Ry Harris-Foulkes estimate = -40494.80852582 Ry estimated scf accuracy < 610713.03380015 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 2.128E+02 0.000E+00 total cpu time spent up to now is 15113.4 secs total energy = 21779.91028850 Ry Harris-Foulkes estimate = -9486.56080012 Ry estimated scf accuracy < 582004.79707902 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 85.7 negative rho (up, down): 6.444E+01 0.000E+00 total cpu time spent up to now is 17409.0 secs total energy = -27200.47844752 Ry Harris-Foulkes estimate = -161036.27390293 Ry estimated scf accuracy < 718510.86283219 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 1.191E+02 0.000E+00 total cpu time spent up to now is 17780.3 secs total energy = 61730.41481419 Ry Harris-Foulkes estimate = -28328.18167231 Ry estimated scf accuracy < 588692.36520738 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 38.3 negative rho (up, down): 1.424E+02 0.000E+00 total cpu time spent up to now is 18913.4 secs total energy = 80670.31979290 Ry Harris-Foulkes estimate = -84167.75454898 Ry estimated scf accuracy < 635601.69206600 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 42.9 negative rho (up, down): 4.007E+01 0.000E+00 total cpu time spent up to now is 20196.2 secs total energy = -1512.97927072 Ry Harris-Foulkes estimate = -131447.88164113 Ry estimated scf accuracy < 679312.69362671 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.3 negative rho (up, down): 1.837E+02 0.000E+00 total cpu time spent up to now is 20530.9 secs total energy = 102470.93546428 Ry Harris-Foulkes estimate = -11987.32438143 Ry estimated scf accuracy < 570446.70607319 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 57.7 negative rho (up, down): 1.221E+02 0.000E+00 total cpu time spent up to now is 22137.1 secs total energy = -102039.70504202 Ry Harris-Foulkes estimate = -165884.79881060 Ry estimated scf accuracy < 715080.76896226 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 32.7 negative rho (up, down): 1.486E+02 0.000E+00 total cpu time spent up to now is 22996.6 secs total energy = -77810.60815151 Ry Harris-Foulkes estimate = -102651.23979690 Ry estimated scf accuracy < 646761.97706608 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 73.9 negative rho (up, down): 7.993E+01 0.000E+00 total cpu time spent up to now is 24502.1 secs total energy = -23219.02795788 Ry Harris-Foulkes estimate = -104687.11944611 Ry estimated scf accuracy < 684547.07036642 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 28.7 negative rho (up, down): 7.430E+01 0.000E+00 total cpu time spent up to now is 25402.3 secs total energy = -11520.14535584 Ry Harris-Foulkes estimate = -30871.22086897 Ry estimated scf accuracy < 502929.31738867 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 26.1 negative rho (up, down): 5.613E+01 0.000E+00 total cpu time spent up to now is 26132.1 secs total energy = -8303.40728784 Ry Harris-Foulkes estimate = -38149.72131137 Ry estimated scf accuracy < 597689.10909512 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 negative rho (up, down): 1.286E+02 0.000E+00 total cpu time spent up to now is 26382.7 secs total energy = 92343.29701555 Ry Harris-Foulkes estimate = -21612.55743331 Ry estimated scf accuracy < 591471.72370379 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 33.9 negative rho (up, down): 5.418E+01 0.000E+00 total cpu time spent up to now is 27317.5 secs total energy = -37997.11150896 Ry Harris-Foulkes estimate = -103731.14552276 Ry estimated scf accuracy < 672001.37001387 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 18.3 negative rho (up, down): 4.785E+01 0.000E+00 total cpu time spent up to now is 27826.9 secs total energy = 5659.55379334 Ry Harris-Foulkes estimate = -38151.98854066 Ry estimated scf accuracy < 606247.48997500 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 negative rho (up, down): 6.541E+01 0.000E+00 total cpu time spent up to now is 28104.6 secs total energy = -28525.10888812 Ry Harris-Foulkes estimate = -9323.35777481 Ry estimated scf accuracy < 577333.63411088 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.6 negative rho (up, down): 4.486E+01 0.000E+00 total cpu time spent up to now is 28493.3 secs total energy = 8291.53369170 Ry Harris-Foulkes estimate = -42196.61120657 Ry estimated scf accuracy < 597107.52967436 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 negative rho (up, down): 2.811E+01 0.000E+00 total cpu time spent up to now is 28722.3 secs total energy = -4706.29659173 Ry Harris-Foulkes estimate = -9581.67424948 Ry estimated scf accuracy < 580349.40784338 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.616E+01 0.000E+00 total cpu time spent up to now is 28875.8 secs total energy = -4747.17843385 Ry Harris-Foulkes estimate = -5020.30954875 Ry estimated scf accuracy < 514845.97021407 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.009E+02 0.000E+00 total cpu time spent up to now is 29024.2 secs total energy = -57627.55293589 Ry Harris-Foulkes estimate = -5545.66333355 Ry estimated scf accuracy < 559813.79987454 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.0 negative rho (up, down): 8.045E+01 0.000E+00 total cpu time spent up to now is 29461.0 secs total energy = -31310.74506331 Ry Harris-Foulkes estimate = -59347.21929303 Ry estimated scf accuracy < 627918.69197690 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 negative rho (up, down): 1.113E+02 0.000E+00 total cpu time spent up to now is 29709.1 secs total energy = 52320.48817317 Ry Harris-Foulkes estimate = -31413.08034964 Ry estimated scf accuracy < 593603.96057848 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 51.4 negative rho (up, down): 2.335E+01 0.000E+00 total cpu time spent up to now is 30893.8 secs total energy = -2581.58358973 Ry Harris-Foulkes estimate = -67484.38282907 Ry estimated scf accuracy < 643712.42244302 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 negative rho (up, down): 4.950E+01 0.000E+00 total cpu time spent up to now is 31149.4 secs total energy = 3191.36595045 Ry Harris-Foulkes estimate = -2862.60272498 Ry estimated scf accuracy < 565575.35931446 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 negative rho (up, down): 6.027E+01 0.000E+00 total cpu time spent up to now is 31421.8 secs total energy = 23008.92226447 Ry Harris-Foulkes estimate = -9470.86612756 Ry estimated scf accuracy < 570170.64530992 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.4 negative rho (up, down): 3.849E+01 0.000E+00 total cpu time spent up to now is 31992.2 secs total energy = -7765.06285789 Ry Harris-Foulkes estimate = -33507.55570980 Ry estimated scf accuracy < 604368.02101186 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 6.863E+01 0.000E+00 total cpu time spent up to now is 32277.2 secs total energy = 22368.12382388 Ry Harris-Foulkes estimate = -9176.78003246 Ry estimated scf accuracy < 512103.00891802 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 18.6 negative rho (up, down): 2.383E+01 0.000E+00 total cpu time spent up to now is 32801.1 secs total energy = -869.30725843 Ry Harris-Foulkes estimate = -33936.16851708 Ry estimated scf accuracy < 600938.68261055 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 3.873E+01 0.000E+00 total cpu time spent up to now is 33038.7 secs total energy = -3478.51695837 Ry Harris-Foulkes estimate = -2113.77165985 Ry estimated scf accuracy < 546940.79333472 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 4.920E+01 0.000E+00 total cpu time spent up to now is 33178.1 secs total energy = -4483.83363082 Ry Harris-Foulkes estimate = -3883.08616823 Ry estimated scf accuracy < 551614.50892355 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.888E+01 0.000E+00 total cpu time spent up to now is 33318.9 secs total energy = -4293.83652404 Ry Harris-Foulkes estimate = -4819.33204414 Ry estimated scf accuracy < 483970.01493951 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 4.996E+01 0.000E+00 total cpu time spent up to now is 33443.3 secs total energy = -3093.13121952 Ry Harris-Foulkes estimate = -4413.29347299 Ry estimated scf accuracy < 503849.50260868 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 negative rho (up, down): 5.113E+01 0.000E+00 total cpu time spent up to now is 33616.8 secs total energy = -3699.90863277 Ry Harris-Foulkes estimate = -3379.49670240 Ry estimated scf accuracy < 503019.03700625 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 5.288E+01 0.000E+00 total cpu time spent up to now is 33787.3 secs total energy = -6349.13762879 Ry Harris-Foulkes estimate = -3989.49394521 Ry estimated scf accuracy < 498810.05871237 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 7.497E+01 0.000E+00 total cpu time spent up to now is 33905.8 secs total energy = 30667.89521215 Ry Harris-Foulkes estimate = -6399.08117149 Ry estimated scf accuracy < 526278.06728062 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.4 negative rho (up, down): 4.332E+01 0.000E+00 total cpu time spent up to now is 34365.6 secs total energy = -25966.84794295 Ry Harris-Foulkes estimate = -33501.04266666 Ry estimated scf accuracy < 584761.04659546 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.0 negative rho (up, down): 5.541E+01 0.000E+00 total cpu time spent up to now is 34668.1 secs total energy = -13712.68331348 Ry Harris-Foulkes estimate = -26004.33470099 Ry estimated scf accuracy < 577545.06562635 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 5.018E+01 0.000E+00 total cpu time spent up to now is 34880.6 secs total energy = 2994.24528081 Ry Harris-Foulkes estimate = -13874.30187450 Ry estimated scf accuracy < 542657.09121976 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 2.211E+01 0.000E+00 total cpu time spent up to now is 35081.6 secs total energy = -2010.90073445 Ry Harris-Foulkes estimate = -3975.54812492 Ry estimated scf accuracy < 580323.71641248 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 4.081E+01 0.000E+00 total cpu time spent up to now is 35288.7 secs total energy = -2064.64207467 Ry Harris-Foulkes estimate = -2738.62410662 Ry estimated scf accuracy < 471948.19674563 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 negative rho (up, down): 6.488E+01 0.000E+00 total cpu time spent up to now is 35453.2 secs total energy = 20304.41935918 Ry Harris-Foulkes estimate = -6120.26176500 Ry estimated scf accuracy < 513123.15840808 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 2.502E+01 0.000E+00 total cpu time spent up to now is 35981.7 secs total energy = -2695.86791998 Ry Harris-Foulkes estimate = -27509.05763557 Ry estimated scf accuracy < 575560.78169257 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 negative rho (up, down): 4.400E+01 0.000E+00 total cpu time spent up to now is 36196.1 secs total energy = -2813.40583945 Ry Harris-Foulkes estimate = -2840.31963120 Ry estimated scf accuracy < 532976.53779184 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.071E+02 0.000E+00 total cpu time spent up to now is 36302.5 secs total energy = 64911.34105429 Ry Harris-Foulkes estimate = -2827.06335388 Ry estimated scf accuracy < 551915.74623859 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 30.8 negative rho (up, down): 4.533E+01 0.000E+00 total cpu time spent up to now is 37073.4 secs total energy = -29767.92422931 Ry Harris-Foulkes estimate = -71260.12632295 Ry estimated scf accuracy < 629947.86135703 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file CrWN2.save init_run : 44.26s CPU 46.76s WALL ( 1 calls) electrons : 35272.42s CPU 37025.48s WALL ( 1 calls) Called by init_run: wfcinit : 42.84s CPU 45.24s WALL ( 1 calls) potinit : 0.07s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 33706.10s CPU 35366.19s WALL ( 100 calls) sum_band : 1558.66s CPU 1650.61s WALL ( 100 calls) v_of_rho : 0.77s CPU 0.84s WALL ( 101 calls) v_h : 0.04s CPU 0.04s WALL ( 101 calls) v_xc : 0.73s CPU 0.80s WALL ( 101 calls) newd : 4.04s CPU 4.17s WALL ( 101 calls) mix_rho : 0.63s CPU 0.65s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.80s CPU 6.19s WALL ( 101304 calls) cegterg : 33582.60s CPU 35226.14s WALL ( 61074 calls) Called by sum_band: sum_band:bec : 61.89s CPU 68.48s WALL ( 50400 calls) addusdens : 1.11s CPU 1.14s WALL ( 100 calls) Called by *egterg: h_psi : 25149.74s CPU 26640.05s WALL ( 714488 calls) s_psi : 299.44s CPU 312.99s WALL ( 714488 calls) g_psi : 7.69s CPU 13.55s WALL ( 652910 calls) cdiaghg : 5585.72s CPU 5578.74s WALL ( 713984 calls) cegterg:over : 1026.21s CPU 1048.91s WALL ( 652910 calls) cegterg:upda : 69.09s CPU 204.87s WALL ( 652910 calls) cegterg:last : 91.74s CPU 154.12s WALL ( 168682 calls) Called by h_psi: h_psi:vloc : 24349.60s CPU 25627.69s WALL ( 714488 calls) h_psi:vnl : 798.92s CPU 1004.17s WALL ( 714488 calls) add_vuspsi : 335.14s CPU 415.23s WALL ( 714488 calls) General routines calbec : 504.08s CPU 638.21s WALL ( 764888 calls) fft : 2.63s CPU 2.62s WALL ( 3123 calls) ffts : 0.55s CPU 0.54s WALL ( 804 calls) fftw : 25663.02s CPU 26724.41s WALL (89018424 calls) interpolate : 1.18s CPU 1.18s WALL ( 804 calls) davcio : 0.01s CPU 2.73s WALL ( 522 calls) Parallel routines fft_scatter : 23679.20s CPU 20372.96s WALL (89022351 calls) PWSCF : 9h48m CPU 10h17m WALL This run was terminated on: 6:46: 9 30Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=