Program PWSCF v.5.1.1 starts on 23Jul2015 at 11:33:45 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 15 13 4 237 177 31 Max 16 14 6 240 183 34 Sum 767 639 205 11501 8663 1535 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 6.6005 a.u. unit-cell volume = 205.6357 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.600548 celldm(2)= 1.000000 celldm(3)= 0.715173 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.015588 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.015588 0.999879 0.000000 ) a(3) = ( 0.000000 0.000000 0.715173 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.015590 -0.000000 ) b(2) = ( 0.000000 1.000122 -0.000000 ) b(3) = ( 0.000000 0.000000 1.398263 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) H 1.00 1.00790 H( 1.00) 4 Sym. Ops., with inversion, 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 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 150 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020408 k( 2) = ( 0.0000000 0.0000000 0.1398263), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.2796525), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.4194788), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.5593051), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 -0.6991313), wk = 0.0020408 k( 7) = ( 0.0000000 0.1428745 -0.0000000), wk = 0.0040816 k( 8) = ( 0.0000000 0.1428745 0.1398263), wk = 0.0081633 k( 9) = ( 0.0000000 0.1428745 0.2796525), wk = 0.0081633 k( 10) = ( 0.0000000 0.1428745 0.4194788), wk = 0.0081633 k( 11) = ( 0.0000000 0.1428745 0.5593051), wk = 0.0081633 k( 12) = ( 0.0000000 0.1428745 -0.6991313), wk = 0.0040816 k( 13) = ( 0.0000000 0.2857490 -0.0000000), wk = 0.0040816 k( 14) = ( 0.0000000 0.2857490 0.1398263), wk = 0.0081633 k( 15) = ( 0.0000000 0.2857490 0.2796525), wk = 0.0081633 k( 16) = ( 0.0000000 0.2857490 0.4194788), wk = 0.0081633 k( 17) = ( 0.0000000 0.2857490 0.5593051), wk = 0.0081633 k( 18) = ( 0.0000000 0.2857490 -0.6991313), wk = 0.0040816 k( 19) = ( 0.0000000 0.4286235 -0.0000000), wk = 0.0040816 k( 20) = ( 0.0000000 0.4286235 0.1398263), wk = 0.0081633 k( 21) = ( 0.0000000 0.4286235 0.2796525), wk = 0.0081633 k( 22) = ( 0.0000000 0.4286235 0.4194788), wk = 0.0081633 k( 23) = ( 0.0000000 0.4286235 0.5593051), wk = 0.0081633 k( 24) = ( 0.0000000 0.4286235 -0.6991313), wk = 0.0040816 k( 25) = ( 0.1428571 0.0022271 -0.0000000), wk = 0.0040816 k( 26) = ( 0.1428571 0.0022271 0.1398263), wk = 0.0081633 k( 27) = ( 0.1428571 0.0022271 0.2796525), wk = 0.0081633 k( 28) = ( 0.1428571 0.0022271 0.4194788), wk = 0.0081633 k( 29) = ( 0.1428571 0.0022271 0.5593051), wk = 0.0081633 k( 30) = ( 0.1428571 0.0022271 -0.6991313), wk = 0.0040816 k( 31) = ( 0.1428571 0.1451016 -0.0000000), wk = 0.0040816 k( 32) = ( 0.1428571 0.1451016 0.1398263), wk = 0.0081633 k( 33) = ( 0.1428571 0.1451016 0.2796525), wk = 0.0081633 k( 34) = ( 0.1428571 0.1451016 0.4194788), wk = 0.0081633 k( 35) = ( 0.1428571 0.1451016 0.5593051), wk = 0.0081633 k( 36) = ( 0.1428571 0.1451016 -0.6991313), wk = 0.0040816 k( 37) = ( 0.1428571 0.2879761 -0.0000000), wk = 0.0040816 k( 38) = ( 0.1428571 0.2879761 0.1398263), wk = 0.0081633 k( 39) = ( 0.1428571 0.2879761 0.2796525), wk = 0.0081633 k( 40) = ( 0.1428571 0.2879761 0.4194788), wk = 0.0081633 k( 41) = ( 0.1428571 0.2879761 0.5593051), wk = 0.0081633 k( 42) = ( 0.1428571 0.2879761 -0.6991313), wk = 0.0040816 k( 43) = ( 0.1428571 0.4308506 -0.0000000), wk = 0.0040816 k( 44) = ( 0.1428571 0.4308506 0.1398263), wk = 0.0081633 k( 45) = ( 0.1428571 0.4308506 0.2796525), wk = 0.0081633 k( 46) = ( 0.1428571 0.4308506 0.4194788), wk = 0.0081633 k( 47) = ( 0.1428571 0.4308506 0.5593051), wk = 0.0081633 k( 48) = ( 0.1428571 0.4308506 -0.6991313), wk = 0.0040816 k( 49) = ( 0.1428571 -0.4263964 0.0000000), wk = 0.0040816 k( 50) = ( 0.1428571 -0.4263964 0.1398263), wk = 0.0081633 k( 51) = ( 0.1428571 -0.4263964 0.2796525), wk = 0.0081633 k( 52) = ( 0.1428571 -0.4263964 0.4194788), wk = 0.0081633 k( 53) = ( 0.1428571 -0.4263964 0.5593051), wk = 0.0081633 k( 54) = ( 0.1428571 -0.4263964 -0.6991313), wk = 0.0040816 k( 55) = ( 0.1428571 -0.2835219 0.0000000), wk = 0.0040816 k( 56) = ( 0.1428571 -0.2835219 0.1398263), wk = 0.0081633 k( 57) = ( 0.1428571 -0.2835219 0.2796525), wk = 0.0081633 k( 58) = ( 0.1428571 -0.2835219 0.4194788), wk = 0.0081633 k( 59) = ( 0.1428571 -0.2835219 0.5593051), wk = 0.0081633 k( 60) = ( 0.1428571 -0.2835219 -0.6991313), wk = 0.0040816 k( 61) = ( 0.1428571 -0.1406474 0.0000000), wk = 0.0040816 k( 62) = ( 0.1428571 -0.1406474 0.1398263), wk = 0.0081633 k( 63) = ( 0.1428571 -0.1406474 0.2796525), wk = 0.0081633 k( 64) = ( 0.1428571 -0.1406474 0.4194788), wk = 0.0081633 k( 65) = ( 0.1428571 -0.1406474 0.5593051), wk = 0.0081633 k( 66) = ( 0.1428571 -0.1406474 -0.6991313), wk = 0.0040816 k( 67) = ( 0.2857143 0.0044542 -0.0000000), wk = 0.0040816 k( 68) = ( 0.2857143 0.0044542 0.1398263), wk = 0.0081633 k( 69) = ( 0.2857143 0.0044542 0.2796525), wk = 0.0081633 k( 70) = ( 0.2857143 0.0044542 0.4194788), wk = 0.0081633 k( 71) = ( 0.2857143 0.0044542 0.5593051), wk = 0.0081633 k( 72) = ( 0.2857143 0.0044542 -0.6991313), wk = 0.0040816 k( 73) = ( 0.2857143 0.1473287 -0.0000000), wk = 0.0040816 k( 74) = ( 0.2857143 0.1473287 0.1398263), wk = 0.0081633 k( 75) = ( 0.2857143 0.1473287 0.2796525), wk = 0.0081633 k( 76) = ( 0.2857143 0.1473287 0.4194788), wk = 0.0081633 k( 77) = ( 0.2857143 0.1473287 0.5593051), wk = 0.0081633 k( 78) = ( 0.2857143 0.1473287 -0.6991313), wk = 0.0040816 k( 79) = ( 0.2857143 0.2902032 -0.0000000), wk = 0.0040816 k( 80) = ( 0.2857143 0.2902032 0.1398263), wk = 0.0081633 k( 81) = ( 0.2857143 0.2902032 0.2796525), wk = 0.0081633 k( 82) = ( 0.2857143 0.2902032 0.4194788), wk = 0.0081633 k( 83) = ( 0.2857143 0.2902032 0.5593051), wk = 0.0081633 k( 84) = ( 0.2857143 0.2902032 -0.6991313), wk = 0.0040816 k( 85) = ( 0.2857143 0.4330777 -0.0000000), wk = 0.0040816 k( 86) = ( 0.2857143 0.4330777 0.1398263), wk = 0.0081633 k( 87) = ( 0.2857143 0.4330777 0.2796525), wk = 0.0081633 k( 88) = ( 0.2857143 0.4330777 0.4194788), wk = 0.0081633 k( 89) = ( 0.2857143 0.4330777 0.5593051), wk = 0.0081633 k( 90) = ( 0.2857143 0.4330777 -0.6991313), wk = 0.0040816 k( 91) = ( 0.2857143 -0.4241693 0.0000000), wk = 0.0040816 k( 92) = ( 0.2857143 -0.4241693 0.1398263), wk = 0.0081633 k( 93) = ( 0.2857143 -0.4241693 0.2796525), wk = 0.0081633 k( 94) = ( 0.2857143 -0.4241693 0.4194788), wk = 0.0081633 k( 95) = ( 0.2857143 -0.4241693 0.5593051), wk = 0.0081633 k( 96) = ( 0.2857143 -0.4241693 -0.6991313), wk = 0.0040816 k( 97) = ( 0.2857143 -0.2812948 0.0000000), wk = 0.0040816 k( 98) = ( 0.2857143 -0.2812948 0.1398263), wk = 0.0081633 k( 99) = ( 0.2857143 -0.2812948 0.2796525), wk = 0.0081633 k( 100) = ( 0.2857143 -0.2812948 0.4194788), wk = 0.0081633 k( 101) = ( 0.2857143 -0.2812948 0.5593051), wk = 0.0081633 k( 102) = ( 0.2857143 -0.2812948 -0.6991313), wk = 0.0040816 k( 103) = ( 0.2857143 -0.1384203 -0.0000000), wk = 0.0040816 k( 104) = ( 0.2857143 -0.1384203 0.1398263), wk = 0.0081633 k( 105) = ( 0.2857143 -0.1384203 0.2796525), wk = 0.0081633 k( 106) = ( 0.2857143 -0.1384203 0.4194788), wk = 0.0081633 k( 107) = ( 0.2857143 -0.1384203 0.5593051), wk = 0.0081633 k( 108) = ( 0.2857143 -0.1384203 -0.6991313), wk = 0.0040816 k( 109) = ( 0.4285714 0.0066812 -0.0000000), wk = 0.0040816 k( 110) = ( 0.4285714 0.0066812 0.1398263), wk = 0.0081633 k( 111) = ( 0.4285714 0.0066812 0.2796525), wk = 0.0081633 k( 112) = ( 0.4285714 0.0066812 0.4194788), wk = 0.0081633 k( 113) = ( 0.4285714 0.0066812 0.5593051), wk = 0.0081633 k( 114) = ( 0.4285714 0.0066812 -0.6991313), wk = 0.0040816 k( 115) = ( 0.4285714 0.1495557 -0.0000000), wk = 0.0040816 k( 116) = ( 0.4285714 0.1495557 0.1398263), wk = 0.0081633 k( 117) = ( 0.4285714 0.1495557 0.2796525), wk = 0.0081633 k( 118) = ( 0.4285714 0.1495557 0.4194788), wk = 0.0081633 k( 119) = ( 0.4285714 0.1495557 0.5593051), wk = 0.0081633 k( 120) = ( 0.4285714 0.1495557 -0.6991313), wk = 0.0040816 k( 121) = ( 0.4285714 0.2924302 -0.0000000), wk = 0.0040816 k( 122) = ( 0.4285714 0.2924302 0.1398263), wk = 0.0081633 k( 123) = ( 0.4285714 0.2924302 0.2796525), wk = 0.0081633 k( 124) = ( 0.4285714 0.2924302 0.4194788), wk = 0.0081633 k( 125) = ( 0.4285714 0.2924302 0.5593051), wk = 0.0081633 k( 126) = ( 0.4285714 0.2924302 -0.6991313), wk = 0.0040816 k( 127) = ( 0.4285714 0.4353047 -0.0000000), wk = 0.0040816 k( 128) = ( 0.4285714 0.4353047 0.1398263), wk = 0.0081633 k( 129) = ( 0.4285714 0.4353047 0.2796525), wk = 0.0081633 k( 130) = ( 0.4285714 0.4353047 0.4194788), wk = 0.0081633 k( 131) = ( 0.4285714 0.4353047 0.5593051), wk = 0.0081633 k( 132) = ( 0.4285714 0.4353047 -0.6991313), wk = 0.0040816 k( 133) = ( 0.4285714 -0.4219423 0.0000000), wk = 0.0040816 k( 134) = ( 0.4285714 -0.4219423 0.1398263), wk = 0.0081633 k( 135) = ( 0.4285714 -0.4219423 0.2796525), wk = 0.0081633 k( 136) = ( 0.4285714 -0.4219423 0.4194788), wk = 0.0081633 k( 137) = ( 0.4285714 -0.4219423 0.5593051), wk = 0.0081633 k( 138) = ( 0.4285714 -0.4219423 -0.6991313), wk = 0.0040816 k( 139) = ( 0.4285714 -0.2790678 -0.0000000), wk = 0.0040816 k( 140) = ( 0.4285714 -0.2790678 0.1398263), wk = 0.0081633 k( 141) = ( 0.4285714 -0.2790678 0.2796525), wk = 0.0081633 k( 142) = ( 0.4285714 -0.2790678 0.4194788), wk = 0.0081633 k( 143) = ( 0.4285714 -0.2790678 0.5593051), wk = 0.0081633 k( 144) = ( 0.4285714 -0.2790678 -0.6991313), wk = 0.0040816 k( 145) = ( 0.4285714 -0.1361933 -0.0000000), wk = 0.0040816 k( 146) = ( 0.4285714 -0.1361933 0.1398263), wk = 0.0081633 k( 147) = ( 0.4285714 -0.1361933 0.2796525), wk = 0.0081633 k( 148) = ( 0.4285714 -0.1361933 0.4194788), wk = 0.0081633 k( 149) = ( 0.4285714 -0.1361933 0.5593051), wk = 0.0081633 k( 150) = ( 0.4285714 -0.1361933 -0.6991313), wk = 0.0040816 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020408 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020408 k( 7) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0040816 k( 8) = ( 0.0000000 0.1428571 0.1000000), wk = 0.0081633 k( 9) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0081633 k( 10) = ( 0.0000000 0.1428571 0.3000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0081633 k( 12) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0040816 k( 13) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0040816 k( 14) = ( 0.0000000 0.2857143 0.1000000), wk = 0.0081633 k( 15) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0081633 k( 16) = ( 0.0000000 0.2857143 0.3000000), wk = 0.0081633 k( 17) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0081633 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0040816 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0040816 k( 20) = ( 0.0000000 0.4285714 0.1000000), wk = 0.0081633 k( 21) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0081633 k( 22) = ( 0.0000000 0.4285714 0.3000000), wk = 0.0081633 k( 23) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0081633 k( 24) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0040816 k( 25) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0040816 k( 26) = ( 0.1428571 0.0000000 0.1000000), wk = 0.0081633 k( 27) = ( 0.1428571 0.0000000 0.2000000), wk = 0.0081633 k( 28) = ( 0.1428571 0.0000000 0.3000000), wk = 0.0081633 k( 29) = ( 0.1428571 0.0000000 0.4000000), wk = 0.0081633 k( 30) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0040816 k( 31) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0040816 k( 32) = ( 0.1428571 0.1428571 0.1000000), wk = 0.0081633 k( 33) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0081633 k( 34) = ( 0.1428571 0.1428571 0.3000000), wk = 0.0081633 k( 35) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0081633 k( 36) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0040816 k( 37) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0040816 k( 38) = ( 0.1428571 0.2857143 0.1000000), wk = 0.0081633 k( 39) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0081633 k( 40) = ( 0.1428571 0.2857143 0.3000000), wk = 0.0081633 k( 41) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0081633 k( 42) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0040816 k( 43) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0040816 k( 44) = ( 0.1428571 0.4285714 0.1000000), wk = 0.0081633 k( 45) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0081633 k( 46) = ( 0.1428571 0.4285714 0.3000000), wk = 0.0081633 k( 47) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0081633 k( 48) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0040816 k( 49) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0040816 k( 50) = ( 0.1428571 -0.4285714 0.1000000), wk = 0.0081633 k( 51) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0081633 k( 52) = ( 0.1428571 -0.4285714 0.3000000), wk = 0.0081633 k( 53) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0081633 k( 54) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0040816 k( 55) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0040816 k( 56) = ( 0.1428571 -0.2857143 0.1000000), wk = 0.0081633 k( 57) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0081633 k( 58) = ( 0.1428571 -0.2857143 0.3000000), wk = 0.0081633 k( 59) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0081633 k( 60) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0040816 k( 61) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0040816 k( 62) = ( 0.1428571 -0.1428571 0.1000000), wk = 0.0081633 k( 63) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0081633 k( 64) = ( 0.1428571 -0.1428571 0.3000000), wk = 0.0081633 k( 65) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0081633 k( 66) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0040816 k( 67) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0040816 k( 68) = ( 0.2857143 0.0000000 0.1000000), wk = 0.0081633 k( 69) = ( 0.2857143 0.0000000 0.2000000), wk = 0.0081633 k( 70) = ( 0.2857143 0.0000000 0.3000000), wk = 0.0081633 k( 71) = ( 0.2857143 0.0000000 0.4000000), wk = 0.0081633 k( 72) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0040816 k( 73) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0040816 k( 74) = ( 0.2857143 0.1428571 0.1000000), wk = 0.0081633 k( 75) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0081633 k( 76) = ( 0.2857143 0.1428571 0.3000000), wk = 0.0081633 k( 77) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0081633 k( 78) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0040816 k( 79) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0040816 k( 80) = ( 0.2857143 0.2857143 0.1000000), wk = 0.0081633 k( 81) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0081633 k( 82) = ( 0.2857143 0.2857143 0.3000000), wk = 0.0081633 k( 83) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0081633 k( 84) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0040816 k( 85) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0040816 k( 86) = ( 0.2857143 0.4285714 0.1000000), wk = 0.0081633 k( 87) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0081633 k( 88) = ( 0.2857143 0.4285714 0.3000000), wk = 0.0081633 k( 89) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0081633 k( 90) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0040816 k( 91) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0040816 k( 92) = ( 0.2857143 -0.4285714 0.1000000), wk = 0.0081633 k( 93) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0081633 k( 94) = ( 0.2857143 -0.4285714 0.3000000), wk = 0.0081633 k( 95) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0081633 k( 96) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0040816 k( 97) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0040816 k( 98) = ( 0.2857143 -0.2857143 0.1000000), wk = 0.0081633 k( 99) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0081633 k( 100) = ( 0.2857143 -0.2857143 0.3000000), wk = 0.0081633 k( 101) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0081633 k( 102) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0040816 k( 103) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0040816 k( 104) = ( 0.2857143 -0.1428571 0.1000000), wk = 0.0081633 k( 105) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0081633 k( 106) = ( 0.2857143 -0.1428571 0.3000000), wk = 0.0081633 k( 107) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0081633 k( 108) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0040816 k( 109) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0040816 k( 110) = ( 0.4285714 0.0000000 0.1000000), wk = 0.0081633 k( 111) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0081633 k( 112) = ( 0.4285714 0.0000000 0.3000000), wk = 0.0081633 k( 113) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0081633 k( 114) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0040816 k( 115) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0040816 k( 116) = ( 0.4285714 0.1428571 0.1000000), wk = 0.0081633 k( 117) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0081633 k( 118) = ( 0.4285714 0.1428571 0.3000000), wk = 0.0081633 k( 119) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0081633 k( 120) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0040816 k( 121) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0040816 k( 122) = ( 0.4285714 0.2857143 0.1000000), wk = 0.0081633 k( 123) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0081633 k( 124) = ( 0.4285714 0.2857143 0.3000000), wk = 0.0081633 k( 125) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0081633 k( 126) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0040816 k( 127) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0040816 k( 128) = ( 0.4285714 0.4285714 0.1000000), wk = 0.0081633 k( 129) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0081633 k( 130) = ( 0.4285714 0.4285714 0.3000000), wk = 0.0081633 k( 131) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0081633 k( 132) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0040816 k( 133) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0040816 k( 134) = ( 0.4285714 -0.4285714 0.1000000), wk = 0.0081633 k( 135) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0081633 k( 136) = ( 0.4285714 -0.4285714 0.3000000), wk = 0.0081633 k( 137) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0081633 k( 138) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0040816 k( 139) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0040816 k( 140) = ( 0.4285714 -0.2857143 0.1000000), wk = 0.0081633 k( 141) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0081633 k( 142) = ( 0.4285714 -0.2857143 0.3000000), wk = 0.0081633 k( 143) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0081633 k( 144) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0040816 k( 145) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0040816 k( 146) = ( 0.4285714 -0.1428571 0.1000000), wk = 0.0081633 k( 147) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0081633 k( 148) = ( 0.4285714 -0.1428571 0.3000000), wk = 0.0081633 k( 149) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0081633 k( 150) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0040816 Dense grid: 11501 G-vectors FFT dimensions: ( 32, 32, 24) Smooth grid: 8663 G-vectors FFT dimensions: ( 30, 30, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 54, 16) NL pseudopotentials 0.01 Mb ( 27, 22) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 240) G-vector shells 0.00 Mb ( 128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 54, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 22, 2, 16) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 7.99926, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 35.2 secs per-process dynamical memory: 17.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 43.9 secs total energy = -15.48621298 Ry Harris-Foulkes estimate = -15.52923143 Ry estimated scf accuracy < 0.16481054 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 1.1 total cpu time spent up to now is 47.4 secs total energy = -15.46453381 Ry Harris-Foulkes estimate = -15.49004538 Ry estimated scf accuracy < 0.06113559 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 1.5 total cpu time spent up to now is 50.8 secs total energy = -15.46926862 Ry Harris-Foulkes estimate = -15.46982585 Ry estimated scf accuracy < 0.00217149 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 2.8 total cpu time spent up to now is 54.7 secs total energy = -15.46951633 Ry Harris-Foulkes estimate = -15.46951558 Ry estimated scf accuracy < 0.00011910 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 2.4 total cpu time spent up to now is 58.4 secs total energy = -15.46952483 Ry Harris-Foulkes estimate = -15.46952405 Ry estimated scf accuracy < 0.00003255 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 61.4 secs total energy = -15.46952743 Ry Harris-Foulkes estimate = -15.46952747 Ry estimated scf accuracy < 0.00000081 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.9 total cpu time spent up to now is 64.9 secs total energy = -15.46952757 Ry Harris-Foulkes estimate = -15.46952757 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 1.7 total cpu time spent up to now is 68.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1057 PWs) bands (ev): -13.9586 -13.9586 0.7136 0.7136 2.1193 2.1193 2.7678 2.7678 4.4879 4.4879 12.7854 12.7854 15.1761 15.1761 19.5301 19.5301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1398 ( 1068 PWs) bands (ev): -13.7951 -13.7951 0.4105 0.4105 2.3844 2.3844 2.9297 2.9297 4.7369 4.7369 10.8950 10.8950 17.0006 17.0006 19.5799 19.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2797 ( 1070 PWs) bands (ev): -13.3212 -13.3212 -0.6036 -0.6036 3.1761 3.1761 3.3893 3.3893 5.4745 5.4745 9.2411 9.2411 17.8726 17.8726 17.9900 17.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4195 ( 1078 PWs) bands (ev): -12.6051 -12.6051 -2.2144 -2.2144 4.0509 4.0509 4.4840 4.4840 6.6614 6.6614 8.9533 8.9533 14.5012 14.5012 16.1632 16.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0574 0.0574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5593 ( 1086 PWs) bands (ev): -11.8428 -11.8428 -3.7676 -3.7676 4.7001 4.7001 6.2917 6.2917 8.1494 8.1494 9.7568 9.7568 11.3528 11.3528 13.6649 13.6649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6991 ( 1102 PWs) bands (ev): -11.4740 -11.4740 -4.4403 -4.4403 4.9884 4.9884 8.3992 8.3992 8.7549 8.7549 9.1607 9.1607 10.9264 10.9264 11.9271 11.9271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 1080 PWs) bands (ev): -13.8760 -13.8760 -0.5197 -0.5197 1.7241 1.7241 3.2785 3.2785 6.2422 6.2422 12.8823 12.8823 14.9206 14.9206 17.0440 17.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1398 ( 1074 PWs) bands (ev): -13.7146 -13.7146 -0.4997 -0.4997 1.6700 1.6700 3.5135 3.5135 6.2829 6.2829 11.2292 11.2292 16.0957 16.0957 17.3426 17.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2797 ( 1078 PWs) bands (ev): -13.2475 -13.2475 -0.8595 -0.8595 1.7314 1.7314 4.2019 4.2019 6.4143 6.4143 10.0541 10.0541 16.3558 16.3558 17.2287 17.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4195 ( 1076 PWs) bands (ev): -12.5444 -12.5444 -2.1368 -2.1368 2.4013 2.4013 5.2763 5.2763 6.9134 6.9134 10.2811 10.2811 13.3330 13.3330 16.1347 16.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.5593 ( 1082 PWs) bands (ev): -11.8015 -11.8015 -3.5899 -3.5899 3.4021 3.4021 6.5826 6.5826 8.0096 8.0096 10.5112 10.5112 11.2281 11.2281 13.5857 13.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.6991 ( 1088 PWs) bands (ev): -11.4452 -11.4452 -4.2350 -4.2350 3.9430 3.9430 7.7285 7.7285 8.7489 8.7489 9.1256 9.1256 11.0648 11.0648 13.3334 13.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 1079 PWs) bands (ev): -13.6781 -13.6781 -2.2600 -2.2600 1.7898 1.7898 3.5893 3.5893 9.3722 9.3722 13.1149 13.1149 14.1937 14.1937 15.0469 15.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1398 ( 1076 PWs) bands (ev): -13.5222 -13.5222 -2.0875 -2.0875 1.6126 1.6126 3.8375 3.8375 8.7694 8.7694 12.3432 12.3432 14.5469 14.5469 15.3153 15.3153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2797 ( 1083 PWs) bands (ev): -13.0727 -13.0727 -1.6986 -1.6986 0.9878 0.9878 4.5664 4.5664 7.6737 7.6737 12.1410 12.1410 14.5934 14.5934 15.8045 15.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4195 ( 1091 PWs) bands (ev): -12.4023 -12.4023 -1.9218 -1.9218 0.6501 0.6501 5.6912 5.6912 7.4433 7.4433 11.1912 11.1912 13.5069 13.5069 16.0502 16.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.5593 ( 1092 PWs) bands (ev): -11.7065 -11.7065 -3.0721 -3.0721 1.4374 1.4374 6.6686 6.6686 8.1711 8.1711 9.3814 9.3814 12.8901 12.8901 14.1800 14.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0347 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.6991 ( 1090 PWs) bands (ev): -11.3796 -11.3796 -3.6560 -3.6560 2.0225 2.0225 6.6121 6.6121 8.8712 8.8712 9.3847 9.3847 11.3427 11.3427 13.6190 13.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6956 0.6956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 1076 PWs) bands (ev): -13.5049 -13.5049 -3.2736 -3.2736 1.8927 1.8927 3.8168 3.8168 12.2708 12.2708 13.3144 13.3144 13.5802 13.5802 14.2236 14.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1398 ( 1076 PWs) bands (ev): -13.3543 -13.3543 -3.0583 -3.0583 1.6812 1.6812 4.0676 4.0676 10.4536 10.4536 12.9489 12.9489 14.0200 14.0200 14.6479 14.6479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2797 ( 1084 PWs) bands (ev): -12.9216 -12.9216 -2.4374 -2.4374 0.8536 0.8536 4.8043 4.8043 8.5940 8.5940 12.1022 12.1022 14.6536 14.6536 14.9143 14.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4195 ( 1088 PWs) bands (ev): -12.2817 -12.2817 -1.6228 -1.6228 -0.4838 -0.4838 5.9302 5.9302 8.0961 8.0961 9.9561 9.9561 15.3608 15.3608 15.9311 15.9311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.5593 ( 1096 PWs) bands (ev): -11.6277 -11.6277 -2.3458 -2.3458 -0.0962 -0.0962 6.5134 6.5134 8.4968 8.4968 8.8264 8.8264 13.4036 13.4036 14.7726 14.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.6991 ( 1092 PWs) bands (ev): -11.3261 -11.3261 -2.9345 -2.9345 0.4994 0.4994 5.9140 5.9140 9.0413 9.0413 9.6551 9.6551 11.5748 11.5748 13.9126 13.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0022-0.0000 ( 1080 PWs) bands (ev): -13.8760 -13.8760 -0.5197 -0.5197 1.7241 1.7241 3.2785 3.2785 6.2422 6.2422 12.8823 12.8823 14.9206 14.9206 17.0440 17.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0022 0.1398 ( 1074 PWs) bands (ev): -13.7146 -13.7146 -0.4997 -0.4997 1.6700 1.6700 3.5135 3.5135 6.2829 6.2829 11.2292 11.2292 16.0957 16.0957 17.3426 17.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0022 0.2797 ( 1078 PWs) bands (ev): -13.2475 -13.2475 -0.8595 -0.8595 1.7314 1.7314 4.2019 4.2019 6.4143 6.4143 10.0541 10.0541 16.3558 16.3558 17.2287 17.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0022 0.4195 ( 1076 PWs) bands (ev): -12.5444 -12.5444 -2.1368 -2.1368 2.4013 2.4013 5.2763 5.2763 6.9134 6.9134 10.2811 10.2811 13.3330 13.3330 16.1347 16.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0022 0.5593 ( 1082 PWs) bands (ev): -11.8015 -11.8015 -3.5899 -3.5899 3.4021 3.4021 6.5826 6.5826 8.0096 8.0096 10.5112 10.5112 11.2281 11.2281 13.5857 13.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0022-0.6991 ( 1088 PWs) bands (ev): -11.4452 -11.4452 -4.2350 -4.2350 3.9430 3.9430 7.7285 7.7285 8.7489 8.7489 9.1256 9.1256 11.0648 11.0648 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1451-0.0000 ( 1080 PWs) bands (ev): -13.7932 -13.7932 -0.3507 -0.3507 -0.2925 -0.2925 5.8901 5.8901 6.0110 6.0110 12.9776 12.9776 13.7764 13.7764 17.7302 17.7302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1451 0.1398 ( 1078 PWs) bands (ev): -13.6340 -13.6340 -0.3852 -0.3852 -0.0997 -0.0997 5.7182 5.7182 6.0967 6.0967 11.6314 11.6314 14.3645 14.3645 18.7429 18.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1451 0.2797 ( 1078 PWs) bands (ev): -13.1741 -13.1741 -0.8370 -0.8370 0.5578 0.5578 5.1300 5.1300 6.6043 6.6043 10.8779 10.8779 15.0231 15.0231 16.9654 16.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8022 0.8022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1451 0.4195 ( 1069 PWs) bands (ev): -12.4842 -12.4842 -2.0223 -2.0223 1.5849 1.5849 5.1617 5.1617 7.2996 7.2996 11.2827 11.2827 13.8874 13.8874 14.1069 14.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1451 0.5593 ( 1086 PWs) bands (ev): -11.7608 -11.7608 -3.4016 -3.4016 2.7678 2.7678 6.0825 6.0825 7.7507 7.7507 10.9231 10.9231 11.8210 11.8210 13.2232 13.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1451-0.6991 ( 1080 PWs) bands (ev): -11.4168 -11.4168 -4.0219 -4.0219 3.4184 3.4184 6.9499 6.9499 7.6750 7.6750 9.6785 9.6785 11.2407 11.2407 14.5132 14.5132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2880-0.0000 ( 1084 PWs) bands (ev): -13.5963 -13.5963 -2.1577 -2.1577 -0.0664 -0.0664 5.9556 5.9556 9.1138 9.1138 12.1647 12.1647 13.2173 13.2173 17.6252 17.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2880 0.1398 ( 1079 PWs) bands (ev): -13.4427 -13.4427 -1.9728 -1.9728 -0.0126 -0.0126 5.7637 5.7637 8.6288 8.6288 12.3777 12.3777 12.7280 12.7280 17.7877 17.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2880 0.2797 ( 1077 PWs) bands (ev): -13.0005 -13.0005 -1.5459 -1.5459 0.0161 0.0161 5.0108 5.0108 8.2017 8.2017 12.6325 12.6325 13.0366 13.0366 15.5486 15.5486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2880 0.4195 ( 1087 PWs) bands (ev): -12.3440 -12.3440 -1.7685 -1.7685 0.3181 0.3181 4.7368 4.7368 8.2224 8.2224 12.2195 12.2195 13.1339 13.1339 14.3362 14.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2880 0.5593 ( 1081 PWs) bands (ev): -11.6672 -11.6672 -2.8712 -2.8712 1.3246 1.3246 5.5006 5.5006 7.4806 7.4806 10.7334 10.7334 12.2879 12.2879 15.3900 15.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2880-0.6991 ( 1090 PWs) bands (ev): -11.3522 -11.3522 -3.4300 -3.4300 1.9646 1.9646 6.2209 6.2209 6.7393 6.7393 9.6340 9.6340 12.4831 12.4831 16.2401 16.3199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4309-0.0000 ( 1079 PWs) bands (ev): -13.4244 -13.4244 -3.1890 -3.1890 0.1623 0.1623 5.9684 5.9684 10.5762 10.5762 12.8892 12.8892 13.4254 13.4254 16.1818 16.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4309 0.1398 ( 1081 PWs) bands (ev): -13.2763 -13.2763 -2.9714 -2.9714 0.2130 0.2130 5.7415 5.7415 10.3635 10.3635 11.2639 11.2639 14.0915 14.0915 16.8208 16.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4309 0.2797 ( 1089 PWs) bands (ev): -12.8513 -12.8513 -2.3400 -2.3400 0.1222 0.1222 4.9660 4.9660 9.3666 9.3666 11.4980 11.4980 13.1867 13.1867 16.4760 16.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4309 0.4195 ( 1088 PWs) bands (ev): -12.2252 -12.2252 -1.4675 -1.4675 -0.6184 -0.6184 4.6731 4.6731 8.7063 8.7063 11.1776 11.1776 13.0739 13.0739 14.2898 14.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4309 0.5593 ( 1087 PWs) bands (ev): -11.5900 -11.5900 -2.1335 -2.1335 -0.0635 -0.0635 5.4013 5.4013 7.0534 7.0534 10.8965 10.8965 12.6186 12.6186 14.4808 14.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4309-0.6991 ( 1090 PWs) bands (ev): -11.2992 -11.2992 -2.6910 -2.6910 0.5512 0.5512 5.9906 5.9906 6.1651 6.1651 10.0801 10.0801 12.9706 12.9706 15.5220 15.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4264 0.0000 ( 1067 PWs) bands (ev): -13.4250 -13.4250 -3.2066 -3.2066 0.2459 0.2459 5.7908 5.7908 10.6295 10.6295 13.2697 13.2697 13.4499 13.4499 15.7032 15.7032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4264 0.1398 ( 1080 PWs) bands (ev): -13.2769 -13.2769 -2.9944 -2.9944 0.3126 0.3126 5.5198 5.5198 10.7915 10.7915 11.1616 11.1616 13.8673 13.8673 17.0870 17.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4264 0.2797 ( 1083 PWs) bands (ev): -12.8517 -12.8517 -2.3870 -2.3870 0.2737 0.2737 4.6826 4.6826 9.9778 9.9778 11.3078 11.3078 12.7643 12.7643 16.7755 16.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4264 0.4195 ( 1091 PWs) bands (ev): -12.2255 -12.2255 -1.6260 -1.6260 -0.3661 -0.3661 4.3895 4.3895 9.4789 9.4789 10.5877 10.5877 12.9206 12.9206 14.5969 14.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4264 0.5593 ( 1084 PWs) bands (ev): -11.5900 -11.5900 -2.1764 -2.1764 0.0307 0.0307 5.1138 5.1138 7.3713 7.3713 10.9804 10.9804 12.7222 12.7222 14.3284 14.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4264-0.6991 ( 1088 PWs) bands (ev): -11.2990 -11.2990 -2.7090 -2.7090 0.5949 0.5949 5.8958 5.8958 6.1396 6.1396 10.4729 10.4729 12.9804 12.9804 15.5362 15.5366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2835 0.0000 ( 1079 PWs) bands (ev): -13.5976 -13.5976 -2.2580 -2.2580 0.2304 0.2304 5.3191 5.3191 10.0450 10.0450 11.7131 11.7131 13.2131 13.2131 17.0919 17.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2835 0.1398 ( 1079 PWs) bands (ev): -13.4440 -13.4440 -2.0988 -2.0988 0.3461 0.3461 5.0035 5.0035 9.7739 9.7739 11.8989 11.8989 12.4484 12.4484 17.6507 17.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2835 0.2797 ( 1085 PWs) bands (ev): -13.0018 -13.0018 -1.7544 -1.7544 0.5563 0.5563 4.1365 4.1365 9.5163 9.5163 12.0689 12.0689 12.6322 12.6322 14.9668 14.9668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2835 0.4195 ( 1084 PWs) bands (ev): -12.3445 -12.3445 -1.9178 -1.9178 0.7929 0.7929 3.9136 3.9136 10.0399 10.0399 10.7726 10.7726 13.3847 13.3847 14.0007 14.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2835 0.5593 ( 1087 PWs) bands (ev): -11.6674 -11.6674 -2.9113 -2.9113 1.5544 1.5544 4.7991 4.7991 8.2969 8.2969 10.8567 10.8567 12.6339 12.6339 14.4713 14.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2835-0.6991 ( 1088 PWs) bands (ev): -11.3520 -11.3520 -3.4516 -3.4516 2.0718 2.0718 6.1168 6.1168 6.4105 6.4105 10.7997 10.7997 12.5569 12.5569 14.5143 14.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1406 0.0000 ( 1080 PWs) bands (ev): -13.7943 -13.7943 -0.9582 -0.9582 0.6641 0.6641 4.3313 4.3313 7.4200 7.4200 12.9768 12.9768 13.4850 13.4850 16.8780 16.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1406 0.1398 ( 1073 PWs) bands (ev): -13.6351 -13.6351 -0.9274 -0.9274 0.8597 0.8597 4.0990 4.0990 7.6288 7.6288 11.3932 11.3932 13.9996 13.9996 18.2645 18.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1406 0.2797 ( 1073 PWs) bands (ev): -13.1749 -13.1749 -1.1145 -1.1145 1.4225 1.4225 3.5870 3.5870 8.2381 8.2381 10.3067 10.3067 14.6602 14.6602 15.8552 15.8552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1406 0.4195 ( 1075 PWs) bands (ev): -12.4847 -12.4847 -2.0956 -2.0956 2.2606 2.2606 3.7553 3.7553 9.1843 9.1843 10.5397 10.5397 12.5219 12.5219 15.4822 15.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1406 0.5593 ( 1077 PWs) bands (ev): -11.7608 -11.7608 -3.4215 -3.4215 3.1340 3.1340 4.9866 4.9866 9.4703 9.4703 10.3195 10.3195 11.8053 11.8053 13.0435 13.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1406-0.6991 ( 1084 PWs) bands (ev): -11.4167 -11.4167 -4.0335 -4.0335 3.5473 3.5473 6.7546 6.7546 7.1808 7.1808 11.4360 11.4360 11.5173 11.5173 13.0700 13.0700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0045-0.0000 ( 1079 PWs) bands (ev): -13.6781 -13.6781 -2.2600 -2.2600 1.7898 1.7898 3.5893 3.5893 9.3722 9.3722 13.1149 13.1149 14.1937 14.1937 15.0469 15.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0045 0.1398 ( 1076 PWs) bands (ev): -13.5222 -13.5222 -2.0875 -2.0875 1.6126 1.6126 3.8375 3.8375 8.7694 8.7694 12.3432 12.3432 14.5469 14.5469 15.3153 15.3153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0045 0.2797 ( 1083 PWs) bands (ev): -13.0727 -13.0727 -1.6986 -1.6986 0.9878 0.9878 4.5664 4.5664 7.6737 7.6737 12.1410 12.1410 14.5934 14.5934 15.8045 15.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0045 0.4195 ( 1091 PWs) bands (ev): -12.4023 -12.4023 -1.9218 -1.9218 0.6501 0.6501 5.6912 5.6912 7.4433 7.4433 11.1912 11.1912 13.5069 13.5069 16.0502 16.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0045 0.5593 ( 1092 PWs) bands (ev): -11.7065 -11.7065 -3.0721 -3.0721 1.4374 1.4374 6.6686 6.6686 8.1711 8.1711 9.3814 9.3814 12.8901 12.8901 14.1800 14.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0347 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0045-0.6991 ( 1090 PWs) bands (ev): -11.3796 -11.3796 -3.6560 -3.6560 2.0225 2.0225 6.6121 6.6121 8.8712 8.8712 9.3847 9.3847 11.3427 11.3427 13.6190 13.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6956 0.6956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473-0.0000 ( 1084 PWs) bands (ev): -13.5963 -13.5963 -2.1577 -2.1577 -0.0664 -0.0664 5.9556 5.9556 9.1138 9.1138 12.1647 12.1647 13.2173 13.2173 17.6252 17.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473 0.1398 ( 1079 PWs) bands (ev): -13.4427 -13.4427 -1.9728 -1.9728 -0.0126 -0.0126 5.7637 5.7637 8.6288 8.6288 12.3777 12.3777 12.7280 12.7280 17.7877 17.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473 0.2797 ( 1077 PWs) bands (ev): -13.0005 -13.0005 -1.5459 -1.5459 0.0161 0.0161 5.0108 5.0108 8.2017 8.2017 12.6325 12.6325 13.0366 13.0366 15.5486 15.5486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473 0.4195 ( 1087 PWs) bands (ev): -12.3440 -12.3440 -1.7685 -1.7685 0.3181 0.3181 4.7368 4.7368 8.2224 8.2224 12.2195 12.2195 13.1339 13.1339 14.3362 14.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473 0.5593 ( 1081 PWs) bands (ev): -11.6672 -11.6672 -2.8712 -2.8712 1.3246 1.3246 5.5006 5.5006 7.4806 7.4806 10.7334 10.7334 12.2879 12.2879 15.3900 15.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473-0.6991 ( 1090 PWs) bands (ev): -11.3522 -11.3522 -3.4300 -3.4300 1.9646 1.9646 6.2209 6.2209 6.7393 6.7393 9.6340 9.6340 12.4831 12.4831 16.2401 16.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2902-0.0000 ( 1086 PWs) bands (ev): -13.4020 -13.4020 -2.2190 -2.2190 -1.5858 -1.5858 8.3046 8.3046 9.6270 9.6270 10.3341 10.3341 13.4443 13.4443 18.8460 18.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2902 0.1398 ( 1083 PWs) bands (ev): -13.2543 -13.2543 -1.9941 -1.9941 -1.4717 -1.4717 7.2502 7.2502 9.7020 9.7020 10.3247 10.3247 13.5783 13.5783 18.6446 18.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2902 0.2797 ( 1088 PWs) bands (ev): -12.8310 -12.8310 -1.3465 -1.3465 -1.2500 -1.2500 5.0741 5.0741 9.7267 9.7267 10.8496 10.8496 14.1997 14.1997 15.6664 15.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2902 0.4195 ( 1084 PWs) bands (ev): -12.2081 -12.2081 -1.4734 -1.4734 -0.2906 -0.2906 3.6669 3.6669 8.9997 8.9997 11.5810 11.5810 12.9272 12.9272 14.9492 14.9492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2902 0.5593 ( 1092 PWs) bands (ev): -11.5776 -11.5776 -2.3198 -2.3198 0.9283 0.9283 3.7698 3.7698 7.4256 7.4256 9.8540 9.8540 13.6179 13.6179 15.1334 15.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2902-0.6991 ( 1086 PWs) bands (ev): -11.2895 -11.2895 -2.8026 -2.8026 1.6227 1.6227 4.1999 4.1999 6.5034 6.5034 8.7628 8.7628 14.6781 14.6781 15.5781 15.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4331-0.0000 ( 1082 PWs) bands (ev): -13.2328 -13.2328 -3.0465 -3.0465 -1.5553 -1.5553 8.2867 8.2867 9.2353 9.2353 12.5091 12.5091 13.6452 13.6452 17.0924 17.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4331 0.1398 ( 1086 PWs) bands (ev): -13.0909 -13.0909 -2.8250 -2.8250 -1.3994 -1.3994 7.5267 7.5267 9.0284 9.0284 11.4285 11.4285 14.6313 14.6313 17.5665 17.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4331 0.2797 ( 1086 PWs) bands (ev): -12.6851 -12.6851 -2.1773 -2.1773 -1.0210 -1.0210 5.1245 5.1245 9.5699 9.5699 10.7263 10.7263 14.2615 14.2615 16.0848 16.0848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4331 0.4195 ( 1087 PWs) bands (ev): -12.0935 -12.0935 -1.2061 -1.2061 -0.8271 -0.8271 3.2940 3.2940 9.0362 9.0362 10.6778 10.6778 12.3775 12.3775 15.1790 15.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4331 0.5593 ( 1083 PWs) bands (ev): -11.5034 -11.5034 -1.5387 -1.5387 0.0439 0.0439 3.1417 3.1417 7.0253 7.0253 9.8775 9.8775 12.4310 12.4310 16.0207 16.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4331-0.6991 ( 1080 PWs) bands (ev): -11.2380 -11.2380 -1.9872 -1.9872 0.6864 0.6864 3.5209 3.5209 5.9865 5.9865 8.9196 8.9196 13.5874 13.5874 16.0356 16.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4242 0.0000 ( 1073 PWs) bands (ev): -13.2337 -13.2337 -3.0924 -3.0924 -1.4661 -1.4661 8.3657 8.3657 8.6729 8.6729 13.6285 13.6285 14.3307 14.3307 15.1248 15.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4242 0.1398 ( 1077 PWs) bands (ev): -13.0917 -13.0917 -2.8832 -2.8832 -1.2905 -1.2905 7.3162 7.3162 8.8245 8.8245 12.3747 12.3747 14.2740 14.2740 16.7927 16.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4242 0.2797 ( 1087 PWs) bands (ev): -12.6858 -12.6858 -2.2897 -2.2897 -0.8260 -0.8260 4.9048 4.9048 9.4925 9.4925 11.5140 11.5140 13.4616 13.4616 16.1848 16.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4242 0.4195 ( 1091 PWs) bands (ev): -12.0939 -12.0939 -1.5396 -1.5396 -0.3376 -0.3376 3.0277 3.0277 9.3539 9.3539 10.7397 10.7397 12.1955 12.1955 15.0770 15.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4242 0.5593 ( 1088 PWs) bands (ev): -11.5034 -11.5034 -1.6427 -1.6427 0.2832 0.2832 2.9221 2.9221 7.0839 7.0839 10.1693 10.1693 12.3007 12.3007 15.9047 15.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4242-0.6991 ( 1086 PWs) bands (ev): -11.2380 -11.2380 -2.0274 -2.0274 0.7942 0.7942 3.4570 3.4570 5.8447 5.8447 9.2846 9.2846 13.5402 13.5402 15.7300 15.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2813 0.0000 ( 1082 PWs) bands (ev): -13.4038 -13.4038 -2.4645 -2.4645 -1.2174 -1.2174 7.3739 7.3739 9.6768 9.6768 11.6705 11.6705 13.4436 13.4436 16.9159 16.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2813 0.1398 ( 1069 PWs) bands (ev): -13.2560 -13.2560 -2.3040 -2.3040 -1.0161 -1.0161 6.4759 6.4759 9.9078 9.9078 11.8295 11.8295 12.6401 12.6401 17.1696 17.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2813 0.2797 ( 1083 PWs) bands (ev): -12.8324 -12.8324 -1.9222 -1.9222 -0.4343 -0.4343 4.4494 4.4494 10.5973 10.5973 12.0166 12.0166 12.2121 12.2121 14.8895 14.8895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2813 0.4195 ( 1091 PWs) bands (ev): -12.2089 -12.2089 -1.7847 -1.7847 0.4420 0.4420 2.9429 2.9429 10.1623 10.1623 11.7980 11.7980 12.0149 12.0149 14.3737 14.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2813 0.5593 ( 1084 PWs) bands (ev): -11.5776 -11.5776 -2.4036 -2.4036 1.3759 1.3759 3.1598 3.1598 7.6501 7.6501 10.5409 10.5409 13.3208 13.3208 15.2953 15.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2813-0.6991 ( 1086 PWs) bands (ev): -11.2892 -11.2892 -2.8448 -2.8448 1.8310 1.8310 4.0361 4.0361 6.1020 6.1020 9.7513 9.7513 14.5530 14.5530 15.6932 15.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1384-0.0000 ( 1079 PWs) bands (ev): -13.5976 -13.5976 -2.2580 -2.2580 0.2304 0.2304 5.3191 5.3191 10.0450 10.0450 11.7131 11.7131 13.2131 13.2131 17.0919 17.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1384 0.1398 ( 1079 PWs) bands (ev): -13.4440 -13.4440 -2.0988 -2.0988 0.3461 0.3461 5.0035 5.0035 9.7739 9.7739 11.8989 11.8989 12.4484 12.4484 17.6507 17.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1384 0.2797 ( 1085 PWs) bands (ev): -13.0018 -13.0018 -1.7544 -1.7544 0.5563 0.5563 4.1365 4.1365 9.5163 9.5163 12.0689 12.0689 12.6322 12.6322 14.9668 14.9668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1384 0.4195 ( 1084 PWs) bands (ev): -12.3445 -12.3445 -1.9178 -1.9178 0.7929 0.7929 3.9136 3.9136 10.0399 10.0399 10.7726 10.7726 13.3847 13.3847 14.0007 14.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1384 0.5593 ( 1087 PWs) bands (ev): -11.6674 -11.6674 -2.9113 -2.9113 1.5544 1.5544 4.7991 4.7991 8.2969 8.2969 10.8567 10.8567 12.6339 12.6339 14.4713 14.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1384-0.6991 ( 1088 PWs) bands (ev): -11.3520 -11.3520 -3.4516 -3.4516 2.0718 2.0718 6.1168 6.1168 6.4105 6.4105 10.7997 10.7997 12.5569 12.5569 14.5143 14.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0067-0.0000 ( 1076 PWs) bands (ev): -13.5049 -13.5049 -3.2736 -3.2736 1.8927 1.8927 3.8168 3.8168 12.2708 12.2708 13.3144 13.3144 13.5802 13.5802 14.2236 14.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0067 0.1398 ( 1076 PWs) bands (ev): -13.3543 -13.3543 -3.0583 -3.0583 1.6812 1.6812 4.0676 4.0676 10.4536 10.4536 12.9489 12.9489 14.0200 14.0200 14.6479 14.6479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0067 0.2797 ( 1084 PWs) bands (ev): -12.9216 -12.9216 -2.4374 -2.4374 0.8536 0.8536 4.8043 4.8043 8.5940 8.5940 12.1022 12.1022 14.6536 14.6536 14.9143 14.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0067 0.4195 ( 1088 PWs) bands (ev): -12.2817 -12.2817 -1.6228 -1.6228 -0.4838 -0.4838 5.9302 5.9302 8.0961 8.0961 9.9561 9.9561 15.3608 15.3608 15.9311 15.9311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0067 0.5593 ( 1096 PWs) bands (ev): -11.6277 -11.6277 -2.3458 -2.3458 -0.0962 -0.0962 6.5134 6.5134 8.4968 8.4968 8.8264 8.8264 13.4036 13.4036 14.7726 14.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0067-0.6991 ( 1092 PWs) bands (ev): -11.3261 -11.3261 -2.9345 -2.9345 0.4994 0.4994 5.9140 5.9140 9.0413 9.0413 9.6551 9.6551 11.5748 11.5748 13.9126 13.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1496-0.0000 ( 1079 PWs) bands (ev): -13.4244 -13.4244 -3.1890 -3.1890 0.1623 0.1623 5.9684 5.9684 10.5762 10.5762 12.8892 12.8892 13.4254 13.4254 16.1818 16.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1496 0.1398 ( 1081 PWs) bands (ev): -13.2763 -13.2763 -2.9714 -2.9714 0.2130 0.2130 5.7415 5.7415 10.3635 10.3635 11.2639 11.2639 14.0915 14.0915 16.8208 16.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1496 0.2797 ( 1089 PWs) bands (ev): -12.8513 -12.8513 -2.3400 -2.3400 0.1222 0.1222 4.9660 4.9660 9.3666 9.3666 11.4980 11.4980 13.1867 13.1867 16.4760 16.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1496 0.4195 ( 1088 PWs) bands (ev): -12.2252 -12.2252 -1.4675 -1.4675 -0.6184 -0.6184 4.6731 4.6731 8.7063 8.7063 11.1776 11.1776 13.0739 13.0739 14.2898 14.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1496 0.5593 ( 1087 PWs) bands (ev): -11.5900 -11.5900 -2.1335 -2.1335 -0.0635 -0.0635 5.4013 5.4013 7.0534 7.0534 10.8965 10.8965 12.6186 12.6186 14.4808 14.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1496-0.6991 ( 1090 PWs) bands (ev): -11.2992 -11.2992 -2.6910 -2.6910 0.5512 0.5512 5.9906 5.9906 6.1651 6.1651 10.0801 10.0801 12.9706 12.9706 15.5220 15.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2924-0.0000 ( 1082 PWs) bands (ev): -13.2328 -13.2328 -3.0465 -3.0465 -1.5553 -1.5553 8.2867 8.2867 9.2353 9.2353 12.5091 12.5091 13.6452 13.6452 17.0924 17.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2924 0.1398 ( 1086 PWs) bands (ev): -13.0909 -13.0909 -2.8250 -2.8250 -1.3994 -1.3994 7.5267 7.5267 9.0284 9.0284 11.4285 11.4285 14.6313 14.6313 17.5665 17.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2924 0.2797 ( 1086 PWs) bands (ev): -12.6851 -12.6851 -2.1773 -2.1773 -1.0210 -1.0210 5.1245 5.1245 9.5699 9.5699 10.7263 10.7263 14.2615 14.2615 16.0848 16.0848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2924 0.4195 ( 1087 PWs) bands (ev): -12.0935 -12.0935 -1.2061 -1.2061 -0.8271 -0.8271 3.2940 3.2940 9.0362 9.0362 10.6778 10.6778 12.3775 12.3775 15.1790 15.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2924 0.5593 ( 1083 PWs) bands (ev): -11.5034 -11.5034 -1.5387 -1.5387 0.0439 0.0439 3.1417 3.1417 7.0253 7.0253 9.8775 9.8775 12.4310 12.4310 16.0207 16.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2924-0.6991 ( 1080 PWs) bands (ev): -11.2380 -11.2380 -1.9872 -1.9872 0.6864 0.6864 3.5209 3.5209 5.9865 5.9865 8.9196 8.9196 13.5874 13.5874 16.0356 16.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4353-0.0000 ( 1078 PWs) bands (ev): -13.0659 -13.0659 -3.1797 -3.1797 -2.2247 -2.2247 7.4431 7.4431 11.0919 11.0919 12.5160 12.5160 13.8407 13.8407 17.1482 17.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4353 0.1398 ( 1087 PWs) bands (ev): -12.9299 -12.9299 -2.9543 -2.9543 -2.0318 -2.0318 7.5921 7.5921 8.6853 8.6853 12.2566 12.2566 15.6441 15.6441 17.2302 17.2302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4353 0.2797 ( 1079 PWs) bands (ev): -12.5423 -12.5423 -2.2926 -2.2926 -1.4880 -1.4880 5.2780 5.2780 8.4606 8.4606 11.1066 11.1066 14.5863 14.5863 18.0938 18.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4353 0.4195 ( 1090 PWs) bands (ev): -11.9824 -11.9824 -1.2539 -1.2539 -0.7690 -0.7690 2.6742 2.6742 8.9943 8.9943 9.5824 9.5824 11.9041 11.9041 18.3424 18.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4353 0.5593 ( 1094 PWs) bands (ev): -11.4320 -11.4320 -0.6055 -0.6055 -0.0272 -0.0272 1.5411 1.5411 6.8353 6.8353 9.5726 9.5726 11.2477 11.2477 16.4719 16.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4353-0.6991 ( 1092 PWs) bands (ev): -11.1882 -11.1882 -0.9361 -0.9361 0.6663 0.6663 1.6463 1.6463 5.7917 5.7917 8.6831 8.6831 12.5207 12.5207 14.6966 14.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4219 0.0000 ( 1074 PWs) bands (ev): -13.0664 -13.0664 -3.2094 -3.2094 -2.1791 -2.1791 7.4548 7.4548 10.4474 10.4474 13.8202 13.8202 14.0176 14.0176 15.8433 15.8433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4219 0.1398 ( 1078 PWs) bands (ev): -12.9303 -12.9303 -2.9917 -2.9917 -1.9764 -1.9764 7.6550 7.6550 8.4104 8.4104 12.7671 12.7671 15.6753 15.6753 16.5662 16.5662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4219 0.2797 ( 1080 PWs) bands (ev): -12.5427 -12.5427 -2.3615 -2.3615 -1.3895 -1.3895 5.2004 5.2004 8.4178 8.4178 11.3884 11.3884 14.3743 14.3743 17.7014 17.7014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4219 0.4195 ( 1082 PWs) bands (ev): -11.9824 -11.9824 -1.4380 -1.4380 -0.5035 -0.5035 2.5548 2.5548 9.0449 9.0449 9.6480 9.6480 11.8764 11.8764 18.1020 18.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4219 0.5593 ( 1096 PWs) bands (ev): -11.4321 -11.4321 -0.8249 -0.8249 0.4438 0.4438 1.2650 1.2650 6.8348 6.8348 9.7218 9.7218 11.1758 11.1758 16.3792 16.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4219-0.6991 ( 1084 PWs) bands (ev): -11.1880 -11.1880 -0.9991 -0.9991 0.9071 0.9071 1.4707 1.4707 5.7289 5.7289 8.8353 8.8353 12.5037 12.5037 14.5960 14.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2791-0.0000 ( 1073 PWs) bands (ev): -13.2337 -13.2337 -3.0924 -3.0924 -1.4661 -1.4661 8.3657 8.3657 8.6729 8.6729 13.6285 13.6285 14.3307 14.3307 15.1248 15.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2791 0.1398 ( 1077 PWs) bands (ev): -13.0917 -13.0917 -2.8832 -2.8832 -1.2905 -1.2905 7.3162 7.3162 8.8245 8.8245 12.3747 12.3747 14.2740 14.2740 16.7927 16.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2791 0.2797 ( 1087 PWs) bands (ev): -12.6858 -12.6858 -2.2897 -2.2897 -0.8260 -0.8260 4.9048 4.9048 9.4925 9.4925 11.5140 11.5140 13.4616 13.4616 16.1848 16.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2791 0.4195 ( 1091 PWs) bands (ev): -12.0939 -12.0939 -1.5396 -1.5396 -0.3376 -0.3376 3.0277 3.0277 9.3539 9.3539 10.7397 10.7397 12.1955 12.1955 15.0770 15.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2791 0.5593 ( 1088 PWs) bands (ev): -11.5034 -11.5034 -1.6427 -1.6427 0.2832 0.2832 2.9221 2.9221 7.0839 7.0839 10.1693 10.1693 12.3007 12.3007 15.9047 15.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2791-0.6991 ( 1086 PWs) bands (ev): -11.2380 -11.2380 -2.0274 -2.0274 0.7942 0.7942 3.4570 3.4570 5.8447 5.8447 9.2846 9.2846 13.5402 13.5402 15.7300 15.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1362-0.0000 ( 1067 PWs) bands (ev): -13.4250 -13.4250 -3.2066 -3.2066 0.2459 0.2459 5.7908 5.7908 10.6295 10.6295 13.2697 13.2697 13.4499 13.4499 15.7032 15.7032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1362 0.1398 ( 1080 PWs) bands (ev): -13.2769 -13.2769 -2.9944 -2.9944 0.3126 0.3126 5.5198 5.5198 10.7915 10.7915 11.1616 11.1616 13.8673 13.8673 17.0870 17.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1362 0.2797 ( 1083 PWs) bands (ev): -12.8517 -12.8517 -2.3870 -2.3870 0.2737 0.2737 4.6826 4.6826 9.9778 9.9778 11.3078 11.3078 12.7643 12.7643 16.7755 16.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1362 0.4195 ( 1091 PWs) bands (ev): -12.2255 -12.2255 -1.6260 -1.6260 -0.3661 -0.3661 4.3895 4.3895 9.4789 9.4789 10.5877 10.5877 12.9206 12.9206 14.5969 14.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1362 0.5593 ( 1084 PWs) bands (ev): -11.5900 -11.5900 -2.1764 -2.1764 0.0307 0.0307 5.1138 5.1138 7.3713 7.3713 10.9804 10.9804 12.7222 12.7222 14.3284 14.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1362-0.6991 ( 1088 PWs) bands (ev): -11.2990 -11.2990 -2.7090 -2.7090 0.5949 0.5949 5.8958 5.8958 6.1396 6.1396 10.4729 10.4729 12.9804 12.9804 15.5365 15.5369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6234 ev ! total energy = -15.46952760 Ry Harris-Foulkes estimate = -15.46952760 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 1.01112751 Ry hartree contribution = 2.72900394 Ry xc contribution = -10.08756020 Ry ewald contribution = -9.12206758 Ry smearing contrib. (-TS) = -0.00003128 Ry convergence has been achieved in 8 iterations Writing output data file GeH4.save init_run : 3.75s CPU 15.35s WALL ( 1 calls) electrons : 30.93s CPU 33.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 3.52s WALL ( 1 calls) potinit : 0.26s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 26.07s CPU 26.57s WALL ( 8 calls) sum_band : 4.17s CPU 4.64s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.75s WALL ( 9 calls) v_h : 0.02s CPU 0.03s WALL ( 9 calls) v_xc : 0.12s CPU 0.38s WALL ( 9 calls) newd : 0.13s CPU 0.48s WALL ( 9 calls) mix_rho : 0.44s CPU 1.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.12s WALL ( 2550 calls) cegterg : 24.74s CPU 25.15s WALL ( 1200 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.09s WALL ( 1200 calls) addusdens : 0.01s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 18.44s CPU 19.93s WALL ( 3847 calls) s_psi : 0.06s CPU 0.31s WALL ( 3847 calls) g_psi : 0.01s CPU 0.03s WALL ( 2497 calls) cdiaghg : 2.75s CPU 3.25s WALL ( 3697 calls) cegterg:over : 1.22s CPU 1.10s WALL ( 2497 calls) cegterg:upda : 0.05s CPU 0.11s WALL ( 2497 calls) cegterg:last : 0.05s CPU 0.06s WALL ( 1204 calls) Called by h_psi: h_psi:vloc : 16.51s CPU 17.94s WALL ( 3847 calls) h_psi:vnl : 1.93s CPU 1.95s WALL ( 3847 calls) add_vuspsi : 0.03s CPU 0.20s WALL ( 3847 calls) General routines calbec : 2.58s CPU 1.89s WALL ( 5047 calls) fft : 0.43s CPU 1.57s WALL ( 263 calls) ffts : 0.01s CPU 0.06s WALL ( 68 calls) fftw : 19.25s CPU 20.80s WALL ( 225880 calls) interpolate : 0.06s CPU 0.13s WALL ( 68 calls) Parallel routines fft_scatter : 14.44s CPU 15.26s WALL ( 226211 calls) PWSCF : 0m41.48s CPU 1m14.79s WALL This run was terminated on: 11:34:59 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=