Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:19:15 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 32 11 940 428 87 Max 56 33 12 942 443 88 Sum 3963 2371 811 67743 31365 6297 bravais-lattice index = 14 lattice parameter (alat) = 16.5292 a.u. unit-cell volume = 554.2932 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 56.0000 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)= 16.529199 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.936587 celldm(5)= -0.936587 celldm(6)= 0.873173 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.873173 0.487410 0.000000 ) a(3) = ( -0.936587 -0.243705 0.251820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.791457 1.985546 ) b(2) = ( 0.000000 2.051662 1.985546 ) b(3) = ( 0.000000 0.000000 3.971092 ) PseudoPot. # 1 for W read from file: /users/gautes/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. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 W 14.00 183.84000 W( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0634133 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2437048 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.4365867 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2437048 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205 k( 2) = ( 0.0000000 0.0000000 0.3610083), wk = 0.0028409 k( 3) = ( 0.0000000 0.0000000 0.7220167), wk = 0.0028409 k( 4) = ( 0.0000000 0.0000000 1.0830250), wk = 0.0028409 k( 5) = ( 0.0000000 0.0000000 1.4440333), wk = 0.0028409 k( 6) = ( 0.0000000 0.0000000 1.8050417), wk = 0.0028409 k( 7) = ( 0.0000000 0.2564578 0.2481932), wk = 0.0028409 k( 8) = ( 0.0000000 0.2564578 0.6092016), wk = 0.0028409 k( 9) = ( 0.0000000 0.2564578 0.9702099), wk = 0.0028409 k( 10) = ( 0.0000000 0.2564578 1.3312182), wk = 0.0028409 k( 11) = ( 0.0000000 0.2564578 1.6922266), wk = 0.0028409 k( 12) = ( 0.0000000 0.2564578 2.0532349), wk = 0.0028409 k( 13) = ( 0.0000000 0.2564578 -1.5568484), wk = 0.0028409 k( 14) = ( 0.0000000 0.2564578 -1.1958401), wk = 0.0028409 k( 15) = ( 0.0000000 0.2564578 -0.8348318), wk = 0.0028409 k( 16) = ( 0.0000000 0.2564578 -0.4738234), wk = 0.0028409 k( 17) = ( 0.0000000 0.2564578 -0.1128151), wk = 0.0028409 k( 18) = ( 0.0000000 0.5129156 0.4963865), wk = 0.0028409 k( 19) = ( 0.0000000 0.5129156 0.8573948), wk = 0.0028409 k( 20) = ( 0.0000000 0.5129156 1.2184031), wk = 0.0028409 k( 21) = ( 0.0000000 0.5129156 1.5794115), wk = 0.0028409 k( 22) = ( 0.0000000 0.5129156 1.9404198), wk = 0.0028409 k( 23) = ( 0.0000000 0.5129156 2.3014281), wk = 0.0028409 k( 24) = ( 0.0000000 0.5129156 -1.3086552), wk = 0.0028409 k( 25) = ( 0.0000000 0.5129156 -0.9476469), wk = 0.0028409 k( 26) = ( 0.0000000 0.5129156 -0.5866385), wk = 0.0028409 k( 27) = ( 0.0000000 0.5129156 -0.2256302), wk = 0.0028409 k( 28) = ( 0.0000000 0.5129156 0.1353781), wk = 0.0028409 k( 29) = ( 0.0000000 0.7693734 0.7445797), wk = 0.0028409 k( 30) = ( 0.0000000 0.7693734 1.1055880), wk = 0.0028409 k( 31) = ( 0.0000000 0.7693734 1.4665963), wk = 0.0028409 k( 32) = ( 0.0000000 0.7693734 1.8276047), wk = 0.0028409 k( 33) = ( 0.0000000 0.7693734 2.1886130), wk = 0.0028409 k( 34) = ( 0.0000000 0.7693734 2.5496213), wk = 0.0028409 k( 35) = ( 0.0000000 0.7693734 -1.0604620), wk = 0.0028409 k( 36) = ( 0.0000000 0.7693734 -0.6994536), wk = 0.0028409 k( 37) = ( 0.0000000 0.7693734 -0.3384453), wk = 0.0028409 k( 38) = ( 0.0000000 0.7693734 0.0225630), wk = 0.0028409 k( 39) = ( 0.0000000 0.7693734 0.3835714), wk = 0.0028409 k( 40) = ( 0.0000000 -1.0258312 -0.9927729), wk = 0.0014205 k( 41) = ( 0.0000000 -1.0258312 -0.6317646), wk = 0.0028409 k( 42) = ( 0.0000000 -1.0258312 -0.2707562), wk = 0.0028409 k( 43) = ( 0.0000000 -1.0258312 0.0902521), wk = 0.0028409 k( 44) = ( 0.0000000 -1.0258312 0.4512604), wk = 0.0028409 k( 45) = ( 0.0000000 -1.0258312 0.8122687), wk = 0.0028409 k( 46) = ( 0.1250000 -0.2239322 0.2481932), wk = 0.0028409 k( 47) = ( 0.1250000 -0.2239322 0.6092016), wk = 0.0028409 k( 48) = ( 0.1250000 -0.2239322 0.9702099), wk = 0.0028409 k( 49) = ( 0.1250000 -0.2239322 1.3312182), wk = 0.0028409 k( 50) = ( 0.1250000 -0.2239322 1.6922266), wk = 0.0028409 k( 51) = ( 0.1250000 -0.2239322 2.0532349), wk = 0.0028409 k( 52) = ( 0.1250000 -0.2239322 -1.5568484), wk = 0.0028409 k( 53) = ( 0.1250000 -0.2239322 -1.1958401), wk = 0.0028409 k( 54) = ( 0.1250000 -0.2239322 -0.8348318), wk = 0.0028409 k( 55) = ( 0.1250000 -0.2239322 -0.4738234), wk = 0.0028409 k( 56) = ( 0.1250000 -0.2239322 -0.1128151), wk = 0.0028409 k( 57) = ( 0.1250000 0.0325257 0.4963865), wk = 0.0028409 k( 58) = ( 0.1250000 0.0325257 0.8573948), wk = 0.0028409 k( 59) = ( 0.1250000 0.0325257 1.2184031), wk = 0.0028409 k( 60) = ( 0.1250000 0.0325257 1.5794115), wk = 0.0028409 k( 61) = ( 0.1250000 0.0325257 1.9404198), wk = 0.0028409 k( 62) = ( 0.1250000 0.0325257 2.3014281), wk = 0.0028409 k( 63) = ( 0.1250000 0.0325257 -1.3086552), wk = 0.0028409 k( 64) = ( 0.1250000 0.0325257 -0.9476469), wk = 0.0028409 k( 65) = ( 0.1250000 0.0325257 -0.5866385), wk = 0.0028409 k( 66) = ( 0.1250000 0.0325257 -0.2256302), wk = 0.0028409 k( 67) = ( 0.1250000 0.0325257 0.1353781), wk = 0.0028409 k( 68) = ( 0.1250000 0.2889835 0.7445797), wk = 0.0028409 k( 69) = ( 0.1250000 0.2889835 1.1055880), wk = 0.0028409 k( 70) = ( 0.1250000 0.2889835 1.4665963), wk = 0.0028409 k( 71) = ( 0.1250000 0.2889835 1.8276047), wk = 0.0028409 k( 72) = ( 0.1250000 0.2889835 2.1886130), wk = 0.0028409 k( 73) = ( 0.1250000 0.2889835 2.5496213), wk = 0.0028409 k( 74) = ( 0.1250000 0.2889835 -1.0604620), wk = 0.0028409 k( 75) = ( 0.1250000 0.2889835 -0.6994536), wk = 0.0028409 k( 76) = ( 0.1250000 0.2889835 -0.3384453), wk = 0.0028409 k( 77) = ( 0.1250000 0.2889835 0.0225630), wk = 0.0028409 k( 78) = ( 0.1250000 0.2889835 0.3835714), wk = 0.0028409 k( 79) = ( 0.1250000 0.5454413 0.9927729), wk = 0.0028409 k( 80) = ( 0.1250000 0.5454413 1.3537812), wk = 0.0028409 k( 81) = ( 0.1250000 0.5454413 1.7147896), wk = 0.0028409 k( 82) = ( 0.1250000 0.5454413 2.0757979), wk = 0.0028409 k( 83) = ( 0.1250000 0.5454413 2.4368062), wk = 0.0028409 k( 84) = ( 0.1250000 0.5454413 2.7978146), wk = 0.0028409 k( 85) = ( 0.1250000 0.5454413 -0.8122687), wk = 0.0028409 k( 86) = ( 0.1250000 0.5454413 -0.4512604), wk = 0.0028409 k( 87) = ( 0.1250000 0.5454413 -0.0902521), wk = 0.0028409 k( 88) = ( 0.1250000 0.5454413 0.2707562), wk = 0.0028409 k( 89) = ( 0.1250000 0.5454413 0.6317646), wk = 0.0028409 k( 90) = ( 0.1250000 -1.2497634 -0.7445797), wk = 0.0028409 k( 91) = ( 0.1250000 -1.2497634 -0.3835714), wk = 0.0028409 k( 92) = ( 0.1250000 -1.2497634 -0.0225630), wk = 0.0028409 k( 93) = ( 0.1250000 -1.2497634 0.3384453), wk = 0.0028409 k( 94) = ( 0.1250000 -1.2497634 0.6994536), wk = 0.0028409 k( 95) = ( 0.1250000 -1.2497634 1.0604620), wk = 0.0028409 k( 96) = ( 0.1250000 -1.2497634 -2.5496213), wk = 0.0028409 k( 97) = ( 0.1250000 -1.2497634 -2.1886130), wk = 0.0028409 k( 98) = ( 0.1250000 -1.2497634 -1.8276047), wk = 0.0028409 k( 99) = ( 0.1250000 -1.2497634 -1.4665963), wk = 0.0028409 k( 100) = ( 0.1250000 -1.2497634 -1.1055880), wk = 0.0028409 k( 101) = ( 0.1250000 -0.9933056 -0.4963865), wk = 0.0028409 k( 102) = ( 0.1250000 -0.9933056 -0.1353781), wk = 0.0028409 k( 103) = ( 0.1250000 -0.9933056 0.2256302), wk = 0.0028409 k( 104) = ( 0.1250000 -0.9933056 0.5866385), wk = 0.0028409 k( 105) = ( 0.1250000 -0.9933056 0.9476469), wk = 0.0028409 k( 106) = ( 0.1250000 -0.9933056 1.3086552), wk = 0.0028409 k( 107) = ( 0.1250000 -0.9933056 -2.3014281), wk = 0.0028409 k( 108) = ( 0.1250000 -0.9933056 -1.9404198), wk = 0.0028409 k( 109) = ( 0.1250000 -0.9933056 -1.5794115), wk = 0.0028409 k( 110) = ( 0.1250000 -0.9933056 -1.2184031), wk = 0.0028409 k( 111) = ( 0.1250000 -0.9933056 -0.8573948), wk = 0.0028409 k( 112) = ( 0.1250000 -0.7368478 -0.2481932), wk = 0.0028409 k( 113) = ( 0.1250000 -0.7368478 0.1128151), wk = 0.0028409 k( 114) = ( 0.1250000 -0.7368478 0.4738234), wk = 0.0028409 k( 115) = ( 0.1250000 -0.7368478 0.8348318), wk = 0.0028409 k( 116) = ( 0.1250000 -0.7368478 1.1958401), wk = 0.0028409 k( 117) = ( 0.1250000 -0.7368478 1.5568484), wk = 0.0028409 k( 118) = ( 0.1250000 -0.7368478 -2.0532349), wk = 0.0028409 k( 119) = ( 0.1250000 -0.7368478 -1.6922266), wk = 0.0028409 k( 120) = ( 0.1250000 -0.7368478 -1.3312182), wk = 0.0028409 k( 121) = ( 0.1250000 -0.7368478 -0.9702099), wk = 0.0028409 k( 122) = ( 0.1250000 -0.7368478 -0.6092016), wk = 0.0028409 k( 123) = ( 0.1250000 -0.4803900 0.0000000), wk = 0.0028409 k( 124) = ( 0.1250000 -0.4803900 0.3610083), wk = 0.0056818 k( 125) = ( 0.1250000 -0.4803900 0.7220167), wk = 0.0056818 k( 126) = ( 0.1250000 -0.4803900 1.0830250), wk = 0.0056818 k( 127) = ( 0.1250000 -0.4803900 1.4440333), wk = 0.0056818 k( 128) = ( 0.1250000 -0.4803900 1.8050417), wk = 0.0056818 k( 129) = ( 0.2500000 -0.4478643 0.4963865), wk = 0.0028409 k( 130) = ( 0.2500000 -0.4478643 0.8573948), wk = 0.0028409 k( 131) = ( 0.2500000 -0.4478643 1.2184031), wk = 0.0028409 k( 132) = ( 0.2500000 -0.4478643 1.5794115), wk = 0.0028409 k( 133) = ( 0.2500000 -0.4478643 1.9404198), wk = 0.0028409 k( 134) = ( 0.2500000 -0.4478643 2.3014281), wk = 0.0028409 k( 135) = ( 0.2500000 -0.4478643 -1.3086552), wk = 0.0028409 k( 136) = ( 0.2500000 -0.4478643 -0.9476469), wk = 0.0028409 k( 137) = ( 0.2500000 -0.4478643 -0.5866385), wk = 0.0028409 k( 138) = ( 0.2500000 -0.4478643 -0.2256302), wk = 0.0028409 k( 139) = ( 0.2500000 -0.4478643 0.1353781), wk = 0.0028409 k( 140) = ( 0.2500000 -0.1914065 0.7445797), wk = 0.0028409 k( 141) = ( 0.2500000 -0.1914065 1.1055880), wk = 0.0028409 k( 142) = ( 0.2500000 -0.1914065 1.4665963), wk = 0.0028409 k( 143) = ( 0.2500000 -0.1914065 1.8276047), wk = 0.0028409 k( 144) = ( 0.2500000 -0.1914065 2.1886130), wk = 0.0028409 k( 145) = ( 0.2500000 -0.1914065 2.5496213), wk = 0.0028409 k( 146) = ( 0.2500000 -0.1914065 -1.0604620), wk = 0.0028409 k( 147) = ( 0.2500000 -0.1914065 -0.6994536), wk = 0.0028409 k( 148) = ( 0.2500000 -0.1914065 -0.3384453), wk = 0.0028409 k( 149) = ( 0.2500000 -0.1914065 0.0225630), wk = 0.0028409 k( 150) = ( 0.2500000 -0.1914065 0.3835714), wk = 0.0028409 k( 151) = ( 0.2500000 0.0650513 0.9927729), wk = 0.0028409 k( 152) = ( 0.2500000 0.0650513 1.3537812), wk = 0.0028409 k( 153) = ( 0.2500000 0.0650513 1.7147896), wk = 0.0028409 k( 154) = ( 0.2500000 0.0650513 2.0757979), wk = 0.0028409 k( 155) = ( 0.2500000 0.0650513 2.4368062), wk = 0.0028409 k( 156) = ( 0.2500000 0.0650513 2.7978146), wk = 0.0028409 k( 157) = ( 0.2500000 0.0650513 -0.8122687), wk = 0.0028409 k( 158) = ( 0.2500000 0.0650513 -0.4512604), wk = 0.0028409 k( 159) = ( 0.2500000 0.0650513 -0.0902521), wk = 0.0028409 k( 160) = ( 0.2500000 0.0650513 0.2707562), wk = 0.0028409 k( 161) = ( 0.2500000 0.0650513 0.6317646), wk = 0.0028409 k( 162) = ( 0.2500000 0.3215091 1.2409661), wk = 0.0028409 k( 163) = ( 0.2500000 0.3215091 1.6019745), wk = 0.0028409 k( 164) = ( 0.2500000 0.3215091 1.9629828), wk = 0.0028409 k( 165) = ( 0.2500000 0.3215091 2.3239911), wk = 0.0028409 k( 166) = ( 0.2500000 0.3215091 2.6849995), wk = 0.0028409 k( 167) = ( 0.2500000 0.3215091 3.0460078), wk = 0.0028409 k( 168) = ( 0.2500000 0.3215091 -0.5640755), wk = 0.0028409 k( 169) = ( 0.2500000 0.3215091 -0.2030672), wk = 0.0028409 k( 170) = ( 0.2500000 0.3215091 0.1579411), wk = 0.0028409 k( 171) = ( 0.2500000 0.3215091 0.5189495), wk = 0.0028409 k( 172) = ( 0.2500000 0.3215091 0.8799578), wk = 0.0028409 k( 173) = ( 0.2500000 -1.4736955 -0.4963865), wk = 0.0028409 k( 174) = ( 0.2500000 -1.4736955 -0.1353781), wk = 0.0028409 k( 175) = ( 0.2500000 -1.4736955 0.2256302), wk = 0.0028409 k( 176) = ( 0.2500000 -1.4736955 0.5866385), wk = 0.0028409 k( 177) = ( 0.2500000 -1.4736955 0.9476469), wk = 0.0028409 k( 178) = ( 0.2500000 -1.4736955 1.3086552), wk = 0.0028409 k( 179) = ( 0.2500000 -1.4736955 -2.3014281), wk = 0.0028409 k( 180) = ( 0.2500000 -1.4736955 -1.9404198), wk = 0.0028409 k( 181) = ( 0.2500000 -1.4736955 -1.5794115), wk = 0.0028409 k( 182) = ( 0.2500000 -1.4736955 -1.2184031), wk = 0.0028409 k( 183) = ( 0.2500000 -1.4736955 -0.8573948), wk = 0.0028409 k( 184) = ( 0.2500000 -1.2172377 -0.2481932), wk = 0.0028409 k( 185) = ( 0.2500000 -1.2172377 0.1128151), wk = 0.0028409 k( 186) = ( 0.2500000 -1.2172377 0.4738234), wk = 0.0028409 k( 187) = ( 0.2500000 -1.2172377 0.8348318), wk = 0.0028409 k( 188) = ( 0.2500000 -1.2172377 1.1958401), wk = 0.0028409 k( 189) = ( 0.2500000 -1.2172377 1.5568484), wk = 0.0028409 k( 190) = ( 0.2500000 -1.2172377 -2.0532349), wk = 0.0028409 k( 191) = ( 0.2500000 -1.2172377 -1.6922266), wk = 0.0028409 k( 192) = ( 0.2500000 -1.2172377 -1.3312182), wk = 0.0028409 k( 193) = ( 0.2500000 -1.2172377 -0.9702099), wk = 0.0028409 k( 194) = ( 0.2500000 -1.2172377 -0.6092016), wk = 0.0028409 k( 195) = ( 0.2500000 -0.9607799 0.0000000), wk = 0.0028409 k( 196) = ( 0.2500000 -0.9607799 0.3610083), wk = 0.0056818 k( 197) = ( 0.2500000 -0.9607799 0.7220167), wk = 0.0056818 k( 198) = ( 0.2500000 -0.9607799 1.0830250), wk = 0.0056818 k( 199) = ( 0.2500000 -0.9607799 1.4440333), wk = 0.0056818 k( 200) = ( 0.2500000 -0.9607799 1.8050417), wk = 0.0056818 k( 201) = ( 0.2500000 -0.7043221 0.2481932), wk = 0.0028409 k( 202) = ( 0.2500000 -0.7043221 0.6092016), wk = 0.0028409 k( 203) = ( 0.2500000 -0.7043221 0.9702099), wk = 0.0028409 k( 204) = ( 0.2500000 -0.7043221 1.3312182), wk = 0.0028409 k( 205) = ( 0.2500000 -0.7043221 1.6922266), wk = 0.0028409 k( 206) = ( 0.2500000 -0.7043221 2.0532349), wk = 0.0028409 k( 207) = ( 0.2500000 -0.7043221 -1.5568484), wk = 0.0028409 k( 208) = ( 0.2500000 -0.7043221 -1.1958401), wk = 0.0028409 k( 209) = ( 0.2500000 -0.7043221 -0.8348318), wk = 0.0028409 k( 210) = ( 0.2500000 -0.7043221 -0.4738234), wk = 0.0028409 k( 211) = ( 0.2500000 -0.7043221 -0.1128151), wk = 0.0028409 k( 212) = ( 0.3750000 -0.6717965 0.7445797), wk = 0.0028409 k( 213) = ( 0.3750000 -0.6717965 1.1055880), wk = 0.0028409 k( 214) = ( 0.3750000 -0.6717965 1.4665963), wk = 0.0028409 k( 215) = ( 0.3750000 -0.6717965 1.8276047), wk = 0.0028409 k( 216) = ( 0.3750000 -0.6717965 2.1886130), wk = 0.0028409 k( 217) = ( 0.3750000 -0.6717965 2.5496213), wk = 0.0028409 k( 218) = ( 0.3750000 -0.6717965 -1.0604620), wk = 0.0028409 k( 219) = ( 0.3750000 -0.6717965 -0.6994536), wk = 0.0028409 k( 220) = ( 0.3750000 -0.6717965 -0.3384453), wk = 0.0028409 k( 221) = ( 0.3750000 -0.6717965 0.0225630), wk = 0.0028409 k( 222) = ( 0.3750000 -0.6717965 0.3835714), wk = 0.0028409 k( 223) = ( 0.3750000 -0.4153386 0.9927729), wk = 0.0028409 k( 224) = ( 0.3750000 -0.4153386 1.3537812), wk = 0.0028409 k( 225) = ( 0.3750000 -0.4153386 1.7147896), wk = 0.0028409 k( 226) = ( 0.3750000 -0.4153386 2.0757979), wk = 0.0028409 k( 227) = ( 0.3750000 -0.4153386 2.4368062), wk = 0.0028409 k( 228) = ( 0.3750000 -0.4153386 2.7978146), wk = 0.0028409 k( 229) = ( 0.3750000 -0.4153386 -0.8122687), wk = 0.0028409 k( 230) = ( 0.3750000 -0.4153386 -0.4512604), wk = 0.0028409 k( 231) = ( 0.3750000 -0.4153386 -0.0902521), wk = 0.0028409 k( 232) = ( 0.3750000 -0.4153386 0.2707562), wk = 0.0028409 k( 233) = ( 0.3750000 -0.4153386 0.6317646), wk = 0.0028409 k( 234) = ( 0.3750000 -0.1588808 1.2409661), wk = 0.0028409 k( 235) = ( 0.3750000 -0.1588808 1.6019745), wk = 0.0028409 k( 236) = ( 0.3750000 -0.1588808 1.9629828), wk = 0.0028409 k( 237) = ( 0.3750000 -0.1588808 2.3239911), wk = 0.0028409 k( 238) = ( 0.3750000 -0.1588808 2.6849995), wk = 0.0028409 k( 239) = ( 0.3750000 -0.1588808 3.0460078), wk = 0.0028409 k( 240) = ( 0.3750000 -0.1588808 -0.5640755), wk = 0.0028409 k( 241) = ( 0.3750000 -0.1588808 -0.2030672), wk = 0.0028409 k( 242) = ( 0.3750000 -0.1588808 0.1579411), wk = 0.0028409 k( 243) = ( 0.3750000 -0.1588808 0.5189495), wk = 0.0028409 k( 244) = ( 0.3750000 -0.1588808 0.8799578), wk = 0.0028409 k( 245) = ( 0.3750000 0.0975770 1.4891594), wk = 0.0028409 k( 246) = ( 0.3750000 0.0975770 1.8501677), wk = 0.0028409 k( 247) = ( 0.3750000 0.0975770 2.2111760), wk = 0.0028409 k( 248) = ( 0.3750000 0.0975770 2.5721844), wk = 0.0028409 k( 249) = ( 0.3750000 0.0975770 2.9331927), wk = 0.0028409 k( 250) = ( 0.3750000 0.0975770 3.2942010), wk = 0.0028409 k( 251) = ( 0.3750000 0.0975770 -0.3158823), wk = 0.0028409 k( 252) = ( 0.3750000 0.0975770 0.0451260), wk = 0.0028409 k( 253) = ( 0.3750000 0.0975770 0.4061344), wk = 0.0028409 k( 254) = ( 0.3750000 0.0975770 0.7671427), wk = 0.0028409 k( 255) = ( 0.3750000 0.0975770 1.1281510), wk = 0.0028409 k( 256) = ( 0.3750000 -1.6976277 -0.2481932), wk = 0.0028409 k( 257) = ( 0.3750000 -1.6976277 0.1128151), wk = 0.0028409 k( 258) = ( 0.3750000 -1.6976277 0.4738234), wk = 0.0028409 k( 259) = ( 0.3750000 -1.6976277 0.8348318), wk = 0.0028409 k( 260) = ( 0.3750000 -1.6976277 1.1958401), wk = 0.0028409 k( 261) = ( 0.3750000 -1.6976277 1.5568484), wk = 0.0028409 k( 262) = ( 0.3750000 -1.6976277 -2.0532349), wk = 0.0028409 k( 263) = ( 0.3750000 -1.6976277 -1.6922266), wk = 0.0028409 k( 264) = ( 0.3750000 -1.6976277 -1.3312182), wk = 0.0028409 k( 265) = ( 0.3750000 -1.6976277 -0.9702099), wk = 0.0028409 k( 266) = ( 0.3750000 -1.6976277 -0.6092016), wk = 0.0028409 k( 267) = ( 0.3750000 -1.4411699 0.0000000), wk = 0.0028409 k( 268) = ( 0.3750000 -1.4411699 0.3610083), wk = 0.0056818 k( 269) = ( 0.3750000 -1.4411699 0.7220167), wk = 0.0056818 k( 270) = ( 0.3750000 -1.4411699 1.0830250), wk = 0.0056818 k( 271) = ( 0.3750000 -1.4411699 1.4440333), wk = 0.0056818 k( 272) = ( 0.3750000 -1.4411699 1.8050417), wk = 0.0056818 k( 273) = ( 0.3750000 -1.1847121 0.2481932), wk = 0.0028409 k( 274) = ( 0.3750000 -1.1847121 0.6092016), wk = 0.0028409 k( 275) = ( 0.3750000 -1.1847121 0.9702099), wk = 0.0028409 k( 276) = ( 0.3750000 -1.1847121 1.3312182), wk = 0.0028409 k( 277) = ( 0.3750000 -1.1847121 1.6922266), wk = 0.0028409 k( 278) = ( 0.3750000 -1.1847121 2.0532349), wk = 0.0028409 k( 279) = ( 0.3750000 -1.1847121 -1.5568484), wk = 0.0028409 k( 280) = ( 0.3750000 -1.1847121 -1.1958401), wk = 0.0028409 k( 281) = ( 0.3750000 -1.1847121 -0.8348318), wk = 0.0028409 k( 282) = ( 0.3750000 -1.1847121 -0.4738234), wk = 0.0028409 k( 283) = ( 0.3750000 -1.1847121 -0.1128151), wk = 0.0028409 k( 284) = ( 0.3750000 -0.9282543 0.4963865), wk = 0.0028409 k( 285) = ( 0.3750000 -0.9282543 0.8573948), wk = 0.0028409 k( 286) = ( 0.3750000 -0.9282543 1.2184031), wk = 0.0028409 k( 287) = ( 0.3750000 -0.9282543 1.5794115), wk = 0.0028409 k( 288) = ( 0.3750000 -0.9282543 1.9404198), wk = 0.0028409 k( 289) = ( 0.3750000 -0.9282543 2.3014281), wk = 0.0028409 k( 290) = ( 0.3750000 -0.9282543 -1.3086552), wk = 0.0028409 k( 291) = ( 0.3750000 -0.9282543 -0.9476469), wk = 0.0028409 k( 292) = ( 0.3750000 -0.9282543 -0.5866385), wk = 0.0028409 k( 293) = ( 0.3750000 -0.9282543 -0.2256302), wk = 0.0028409 k( 294) = ( 0.3750000 -0.9282543 0.1353781), wk = 0.0028409 k( 295) = ( -0.5000000 0.8957286 -0.9927729), wk = 0.0014205 k( 296) = ( -0.5000000 0.8957286 -0.6317646), wk = 0.0028409 k( 297) = ( -0.5000000 0.8957286 -0.2707562), wk = 0.0028409 k( 298) = ( -0.5000000 0.8957286 0.0902521), wk = 0.0028409 k( 299) = ( -0.5000000 0.8957286 0.4512604), wk = 0.0028409 k( 300) = ( -0.5000000 0.8957286 0.8122687), wk = 0.0028409 k( 301) = ( -0.5000000 1.1521864 -0.7445797), wk = 0.0028409 k( 302) = ( -0.5000000 1.1521864 -0.3835714), wk = 0.0028409 k( 303) = ( -0.5000000 1.1521864 -0.0225630), wk = 0.0028409 k( 304) = ( -0.5000000 1.1521864 0.3384453), wk = 0.0028409 k( 305) = ( -0.5000000 1.1521864 0.6994536), wk = 0.0028409 k( 306) = ( -0.5000000 1.1521864 1.0604620), wk = 0.0028409 k( 307) = ( -0.5000000 1.1521864 -2.5496213), wk = 0.0028409 k( 308) = ( -0.5000000 1.1521864 -2.1886130), wk = 0.0028409 k( 309) = ( -0.5000000 1.1521864 -1.8276047), wk = 0.0028409 k( 310) = ( -0.5000000 1.1521864 -1.4665963), wk = 0.0028409 k( 311) = ( -0.5000000 1.1521864 -1.1055880), wk = 0.0028409 k( 312) = ( -0.5000000 1.4086442 -0.4963865), wk = 0.0028409 k( 313) = ( -0.5000000 1.4086442 -0.1353781), wk = 0.0028409 k( 314) = ( -0.5000000 1.4086442 0.2256302), wk = 0.0028409 k( 315) = ( -0.5000000 1.4086442 0.5866385), wk = 0.0028409 k( 316) = ( -0.5000000 1.4086442 0.9476469), wk = 0.0028409 k( 317) = ( -0.5000000 1.4086442 1.3086552), wk = 0.0028409 k( 318) = ( -0.5000000 1.4086442 -2.3014281), wk = 0.0028409 k( 319) = ( -0.5000000 1.4086442 -1.9404198), wk = 0.0028409 k( 320) = ( -0.5000000 1.4086442 -1.5794115), wk = 0.0028409 k( 321) = ( -0.5000000 1.4086442 -1.2184031), wk = 0.0028409 k( 322) = ( -0.5000000 1.4086442 -0.8573948), wk = 0.0028409 k( 323) = ( -0.5000000 1.6651020 -0.2481932), wk = 0.0028409 k( 324) = ( -0.5000000 1.6651020 0.1128151), wk = 0.0028409 k( 325) = ( -0.5000000 1.6651020 0.4738234), wk = 0.0028409 k( 326) = ( -0.5000000 1.6651020 0.8348318), wk = 0.0028409 k( 327) = ( -0.5000000 1.6651020 1.1958401), wk = 0.0028409 k( 328) = ( -0.5000000 1.6651020 1.5568484), wk = 0.0028409 k( 329) = ( -0.5000000 1.6651020 -2.0532349), wk = 0.0028409 k( 330) = ( -0.5000000 1.6651020 -1.6922266), wk = 0.0028409 k( 331) = ( -0.5000000 1.6651020 -1.3312182), wk = 0.0028409 k( 332) = ( -0.5000000 1.6651020 -0.9702099), wk = 0.0028409 k( 333) = ( -0.5000000 1.6651020 -0.6092016), wk = 0.0028409 k( 334) = ( -0.5000000 -0.1301026 -1.9855458), wk = 0.0014205 k( 335) = ( -0.5000000 -0.1301026 -1.6245375), wk = 0.0028409 k( 336) = ( -0.5000000 -0.1301026 -1.2635292), wk = 0.0028409 k( 337) = ( -0.5000000 -0.1301026 -0.9025208), wk = 0.0028409 k( 338) = ( -0.5000000 -0.1301026 -0.5415125), wk = 0.0028409 k( 339) = ( -0.5000000 -0.1301026 -0.1805042), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0028409 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0028409 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0028409 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0028409 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0028409 k( 7) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0028409 k( 8) = ( 0.0000000 0.1250000 0.0909091), wk = 0.0028409 k( 9) = ( 0.0000000 0.1250000 0.1818182), wk = 0.0028409 k( 10) = ( 0.0000000 0.1250000 0.2727273), wk = 0.0028409 k( 11) = ( 0.0000000 0.1250000 0.3636364), wk = 0.0028409 k( 12) = ( 0.0000000 0.1250000 0.4545455), wk = 0.0028409 k( 13) = ( 0.0000000 0.1250000 -0.4545455), wk = 0.0028409 k( 14) = ( 0.0000000 0.1250000 -0.3636364), wk = 0.0028409 k( 15) = ( 0.0000000 0.1250000 -0.2727273), wk = 0.0028409 k( 16) = ( 0.0000000 0.1250000 -0.1818182), wk = 0.0028409 k( 17) = ( 0.0000000 0.1250000 -0.0909091), wk = 0.0028409 k( 18) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0028409 k( 19) = ( 0.0000000 0.2500000 0.0909091), wk = 0.0028409 k( 20) = ( 0.0000000 0.2500000 0.1818182), wk = 0.0028409 k( 21) = ( 0.0000000 0.2500000 0.2727273), wk = 0.0028409 k( 22) = ( 0.0000000 0.2500000 0.3636364), wk = 0.0028409 k( 23) = ( 0.0000000 0.2500000 0.4545455), wk = 0.0028409 k( 24) = ( 0.0000000 0.2500000 -0.4545455), wk = 0.0028409 k( 25) = ( 0.0000000 0.2500000 -0.3636364), wk = 0.0028409 k( 26) = ( 0.0000000 0.2500000 -0.2727273), wk = 0.0028409 k( 27) = ( 0.0000000 0.2500000 -0.1818182), wk = 0.0028409 k( 28) = ( 0.0000000 0.2500000 -0.0909091), wk = 0.0028409 k( 29) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0028409 k( 30) = ( 0.0000000 0.3750000 0.0909091), wk = 0.0028409 k( 31) = ( 0.0000000 0.3750000 0.1818182), wk = 0.0028409 k( 32) = ( 0.0000000 0.3750000 0.2727273), wk = 0.0028409 k( 33) = ( 0.0000000 0.3750000 0.3636364), wk = 0.0028409 k( 34) = ( 0.0000000 0.3750000 0.4545455), wk = 0.0028409 k( 35) = ( 0.0000000 0.3750000 -0.4545455), wk = 0.0028409 k( 36) = ( 0.0000000 0.3750000 -0.3636364), wk = 0.0028409 k( 37) = ( 0.0000000 0.3750000 -0.2727273), wk = 0.0028409 k( 38) = ( 0.0000000 0.3750000 -0.1818182), wk = 0.0028409 k( 39) = ( 0.0000000 0.3750000 -0.0909091), wk = 0.0028409 k( 40) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014205 k( 41) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0028409 k( 42) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0028409 k( 43) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0028409 k( 44) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0028409 k( 45) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0028409 k( 46) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0028409 k( 47) = ( 0.1250000 -0.0000000 0.0909091), wk = 0.0028409 k( 48) = ( 0.1250000 -0.0000000 0.1818182), wk = 0.0028409 k( 49) = ( 0.1250000 -0.0000000 0.2727273), wk = 0.0028409 k( 50) = ( 0.1250000 -0.0000000 0.3636364), wk = 0.0028409 k( 51) = ( 0.1250000 -0.0000000 0.4545455), wk = 0.0028409 k( 52) = ( 0.1250000 -0.0000000 -0.4545455), wk = 0.0028409 k( 53) = ( 0.1250000 -0.0000000 -0.3636364), wk = 0.0028409 k( 54) = ( 0.1250000 -0.0000000 -0.2727273), wk = 0.0028409 k( 55) = ( 0.1250000 -0.0000000 -0.1818182), wk = 0.0028409 k( 56) = ( 0.1250000 -0.0000000 -0.0909091), wk = 0.0028409 k( 57) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0028409 k( 58) = ( 0.1250000 0.1250000 0.0909091), wk = 0.0028409 k( 59) = ( 0.1250000 0.1250000 0.1818182), wk = 0.0028409 k( 60) = ( 0.1250000 0.1250000 0.2727273), wk = 0.0028409 k( 61) = ( 0.1250000 0.1250000 0.3636364), wk = 0.0028409 k( 62) = ( 0.1250000 0.1250000 0.4545455), wk = 0.0028409 k( 63) = ( 0.1250000 0.1250000 -0.4545455), wk = 0.0028409 k( 64) = ( 0.1250000 0.1250000 -0.3636364), wk = 0.0028409 k( 65) = ( 0.1250000 0.1250000 -0.2727273), wk = 0.0028409 k( 66) = ( 0.1250000 0.1250000 -0.1818182), wk = 0.0028409 k( 67) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.0028409 k( 68) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0028409 k( 69) = ( 0.1250000 0.2500000 0.0909091), wk = 0.0028409 k( 70) = ( 0.1250000 0.2500000 0.1818182), wk = 0.0028409 k( 71) = ( 0.1250000 0.2500000 0.2727273), wk = 0.0028409 k( 72) = ( 0.1250000 0.2500000 0.3636364), wk = 0.0028409 k( 73) = ( 0.1250000 0.2500000 0.4545455), wk = 0.0028409 k( 74) = ( 0.1250000 0.2500000 -0.4545455), wk = 0.0028409 k( 75) = ( 0.1250000 0.2500000 -0.3636364), wk = 0.0028409 k( 76) = ( 0.1250000 0.2500000 -0.2727273), wk = 0.0028409 k( 77) = ( 0.1250000 0.2500000 -0.1818182), wk = 0.0028409 k( 78) = ( 0.1250000 0.2500000 -0.0909091), wk = 0.0028409 k( 79) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0028409 k( 80) = ( 0.1250000 0.3750000 0.0909091), wk = 0.0028409 k( 81) = ( 0.1250000 0.3750000 0.1818182), wk = 0.0028409 k( 82) = ( 0.1250000 0.3750000 0.2727273), wk = 0.0028409 k( 83) = ( 0.1250000 0.3750000 0.3636364), wk = 0.0028409 k( 84) = ( 0.1250000 0.3750000 0.4545455), wk = 0.0028409 k( 85) = ( 0.1250000 0.3750000 -0.4545455), wk = 0.0028409 k( 86) = ( 0.1250000 0.3750000 -0.3636364), wk = 0.0028409 k( 87) = ( 0.1250000 0.3750000 -0.2727273), wk = 0.0028409 k( 88) = ( 0.1250000 0.3750000 -0.1818182), wk = 0.0028409 k( 89) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.0028409 k( 90) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0028409 k( 91) = ( 0.1250000 -0.5000000 0.0909091), wk = 0.0028409 k( 92) = ( 0.1250000 -0.5000000 0.1818182), wk = 0.0028409 k( 93) = ( 0.1250000 -0.5000000 0.2727273), wk = 0.0028409 k( 94) = ( 0.1250000 -0.5000000 0.3636364), wk = 0.0028409 k( 95) = ( 0.1250000 -0.5000000 0.4545455), wk = 0.0028409 k( 96) = ( 0.1250000 -0.5000000 -0.4545455), wk = 0.0028409 k( 97) = ( 0.1250000 -0.5000000 -0.3636364), wk = 0.0028409 k( 98) = ( 0.1250000 -0.5000000 -0.2727273), wk = 0.0028409 k( 99) = ( 0.1250000 -0.5000000 -0.1818182), wk = 0.0028409 k( 100) = ( 0.1250000 -0.5000000 -0.0909091), wk = 0.0028409 k( 101) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0028409 k( 102) = ( 0.1250000 -0.3750000 0.0909091), wk = 0.0028409 k( 103) = ( 0.1250000 -0.3750000 0.1818182), wk = 0.0028409 k( 104) = ( 0.1250000 -0.3750000 0.2727273), wk = 0.0028409 k( 105) = ( 0.1250000 -0.3750000 0.3636364), wk = 0.0028409 k( 106) = ( 0.1250000 -0.3750000 0.4545455), wk = 0.0028409 k( 107) = ( 0.1250000 -0.3750000 -0.4545455), wk = 0.0028409 k( 108) = ( 0.1250000 -0.3750000 -0.3636364), wk = 0.0028409 k( 109) = ( 0.1250000 -0.3750000 -0.2727273), wk = 0.0028409 k( 110) = ( 0.1250000 -0.3750000 -0.1818182), wk = 0.0028409 k( 111) = ( 0.1250000 -0.3750000 -0.0909091), wk = 0.0028409 k( 112) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0028409 k( 113) = ( 0.1250000 -0.2500000 0.0909091), wk = 0.0028409 k( 114) = ( 0.1250000 -0.2500000 0.1818182), wk = 0.0028409 k( 115) = ( 0.1250000 -0.2500000 0.2727273), wk = 0.0028409 k( 116) = ( 0.1250000 -0.2500000 0.3636364), wk = 0.0028409 k( 117) = ( 0.1250000 -0.2500000 0.4545455), wk = 0.0028409 k( 118) = ( 0.1250000 -0.2500000 -0.4545455), wk = 0.0028409 k( 119) = ( 0.1250000 -0.2500000 -0.3636364), wk = 0.0028409 k( 120) = ( 0.1250000 -0.2500000 -0.2727273), wk = 0.0028409 k( 121) = ( 0.1250000 -0.2500000 -0.1818182), wk = 0.0028409 k( 122) = ( 0.1250000 -0.2500000 -0.0909091), wk = 0.0028409 k( 123) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0028409 k( 124) = ( 0.1250000 -0.1250000 0.0909091), wk = 0.0056818 k( 125) = ( 0.1250000 -0.1250000 0.1818182), wk = 0.0056818 k( 126) = ( 0.1250000 -0.1250000 0.2727273), wk = 0.0056818 k( 127) = ( 0.1250000 -0.1250000 0.3636364), wk = 0.0056818 k( 128) = ( 0.1250000 -0.1250000 0.4545455), wk = 0.0056818 k( 129) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0028409 k( 130) = ( 0.2500000 -0.0000000 0.0909091), wk = 0.0028409 k( 131) = ( 0.2500000 -0.0000000 0.1818182), wk = 0.0028409 k( 132) = ( 0.2500000 -0.0000000 0.2727273), wk = 0.0028409 k( 133) = ( 0.2500000 -0.0000000 0.3636364), wk = 0.0028409 k( 134) = ( 0.2500000 -0.0000000 0.4545455), wk = 0.0028409 k( 135) = ( 0.2500000 -0.0000000 -0.4545455), wk = 0.0028409 k( 136) = ( 0.2500000 -0.0000000 -0.3636364), wk = 0.0028409 k( 137) = ( 0.2500000 -0.0000000 -0.2727273), wk = 0.0028409 k( 138) = ( 0.2500000 -0.0000000 -0.1818182), wk = 0.0028409 k( 139) = ( 0.2500000 -0.0000000 -0.0909091), wk = 0.0028409 k( 140) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0028409 k( 141) = ( 0.2500000 0.1250000 0.0909091), wk = 0.0028409 k( 142) = ( 0.2500000 0.1250000 0.1818182), wk = 0.0028409 k( 143) = ( 0.2500000 0.1250000 0.2727273), wk = 0.0028409 k( 144) = ( 0.2500000 0.1250000 0.3636364), wk = 0.0028409 k( 145) = ( 0.2500000 0.1250000 0.4545455), wk = 0.0028409 k( 146) = ( 0.2500000 0.1250000 -0.4545455), wk = 0.0028409 k( 147) = ( 0.2500000 0.1250000 -0.3636364), wk = 0.0028409 k( 148) = ( 0.2500000 0.1250000 -0.2727273), wk = 0.0028409 k( 149) = ( 0.2500000 0.1250000 -0.1818182), wk = 0.0028409 k( 150) = ( 0.2500000 0.1250000 -0.0909091), wk = 0.0028409 k( 151) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0028409 k( 152) = ( 0.2500000 0.2500000 0.0909091), wk = 0.0028409 k( 153) = ( 0.2500000 0.2500000 0.1818182), wk = 0.0028409 k( 154) = ( 0.2500000 0.2500000 0.2727273), wk = 0.0028409 k( 155) = ( 0.2500000 0.2500000 0.3636364), wk = 0.0028409 k( 156) = ( 0.2500000 0.2500000 0.4545455), wk = 0.0028409 k( 157) = ( 0.2500000 0.2500000 -0.4545455), wk = 0.0028409 k( 158) = ( 0.2500000 0.2500000 -0.3636364), wk = 0.0028409 k( 159) = ( 0.2500000 0.2500000 -0.2727273), wk = 0.0028409 k( 160) = ( 0.2500000 0.2500000 -0.1818182), wk = 0.0028409 k( 161) = ( 0.2500000 0.2500000 -0.0909091), wk = 0.0028409 k( 162) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0028409 k( 163) = ( 0.2500000 0.3750000 0.0909091), wk = 0.0028409 k( 164) = ( 0.2500000 0.3750000 0.1818182), wk = 0.0028409 k( 165) = ( 0.2500000 0.3750000 0.2727273), wk = 0.0028409 k( 166) = ( 0.2500000 0.3750000 0.3636364), wk = 0.0028409 k( 167) = ( 0.2500000 0.3750000 0.4545455), wk = 0.0028409 k( 168) = ( 0.2500000 0.3750000 -0.4545455), wk = 0.0028409 k( 169) = ( 0.2500000 0.3750000 -0.3636364), wk = 0.0028409 k( 170) = ( 0.2500000 0.3750000 -0.2727273), wk = 0.0028409 k( 171) = ( 0.2500000 0.3750000 -0.1818182), wk = 0.0028409 k( 172) = ( 0.2500000 0.3750000 -0.0909091), wk = 0.0028409 k( 173) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0028409 k( 174) = ( 0.2500000 -0.5000000 0.0909091), wk = 0.0028409 k( 175) = ( 0.2500000 -0.5000000 0.1818182), wk = 0.0028409 k( 176) = ( 0.2500000 -0.5000000 0.2727273), wk = 0.0028409 k( 177) = ( 0.2500000 -0.5000000 0.3636364), wk = 0.0028409 k( 178) = ( 0.2500000 -0.5000000 0.4545455), wk = 0.0028409 k( 179) = ( 0.2500000 -0.5000000 -0.4545455), wk = 0.0028409 k( 180) = ( 0.2500000 -0.5000000 -0.3636364), wk = 0.0028409 k( 181) = ( 0.2500000 -0.5000000 -0.2727273), wk = 0.0028409 k( 182) = ( 0.2500000 -0.5000000 -0.1818182), wk = 0.0028409 k( 183) = ( 0.2500000 -0.5000000 -0.0909091), wk = 0.0028409 k( 184) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0028409 k( 185) = ( 0.2500000 -0.3750000 0.0909091), wk = 0.0028409 k( 186) = ( 0.2500000 -0.3750000 0.1818182), wk = 0.0028409 k( 187) = ( 0.2500000 -0.3750000 0.2727273), wk = 0.0028409 k( 188) = ( 0.2500000 -0.3750000 0.3636364), wk = 0.0028409 k( 189) = ( 0.2500000 -0.3750000 0.4545455), wk = 0.0028409 k( 190) = ( 0.2500000 -0.3750000 -0.4545455), wk = 0.0028409 k( 191) = ( 0.2500000 -0.3750000 -0.3636364), wk = 0.0028409 k( 192) = ( 0.2500000 -0.3750000 -0.2727273), wk = 0.0028409 k( 193) = ( 0.2500000 -0.3750000 -0.1818182), wk = 0.0028409 k( 194) = ( 0.2500000 -0.3750000 -0.0909091), wk = 0.0028409 k( 195) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0028409 k( 196) = ( 0.2500000 -0.2500000 0.0909091), wk = 0.0056818 k( 197) = ( 0.2500000 -0.2500000 0.1818182), wk = 0.0056818 k( 198) = ( 0.2500000 -0.2500000 0.2727273), wk = 0.0056818 k( 199) = ( 0.2500000 -0.2500000 0.3636364), wk = 0.0056818 k( 200) = ( 0.2500000 -0.2500000 0.4545455), wk = 0.0056818 k( 201) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0028409 k( 202) = ( 0.2500000 -0.1250000 0.0909091), wk = 0.0028409 k( 203) = ( 0.2500000 -0.1250000 0.1818182), wk = 0.0028409 k( 204) = ( 0.2500000 -0.1250000 0.2727273), wk = 0.0028409 k( 205) = ( 0.2500000 -0.1250000 0.3636364), wk = 0.0028409 k( 206) = ( 0.2500000 -0.1250000 0.4545455), wk = 0.0028409 k( 207) = ( 0.2500000 -0.1250000 -0.4545455), wk = 0.0028409 k( 208) = ( 0.2500000 -0.1250000 -0.3636364), wk = 0.0028409 k( 209) = ( 0.2500000 -0.1250000 -0.2727273), wk = 0.0028409 k( 210) = ( 0.2500000 -0.1250000 -0.1818182), wk = 0.0028409 k( 211) = ( 0.2500000 -0.1250000 -0.0909091), wk = 0.0028409 k( 212) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0028409 k( 213) = ( 0.3750000 -0.0000000 0.0909091), wk = 0.0028409 k( 214) = ( 0.3750000 -0.0000000 0.1818182), wk = 0.0028409 k( 215) = ( 0.3750000 -0.0000000 0.2727273), wk = 0.0028409 k( 216) = ( 0.3750000 -0.0000000 0.3636364), wk = 0.0028409 k( 217) = ( 0.3750000 -0.0000000 0.4545455), wk = 0.0028409 k( 218) = ( 0.3750000 -0.0000000 -0.4545455), wk = 0.0028409 k( 219) = ( 0.3750000 -0.0000000 -0.3636364), wk = 0.0028409 k( 220) = ( 0.3750000 -0.0000000 -0.2727273), wk = 0.0028409 k( 221) = ( 0.3750000 -0.0000000 -0.1818182), wk = 0.0028409 k( 222) = ( 0.3750000 -0.0000000 -0.0909091), wk = 0.0028409 k( 223) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0028409 k( 224) = ( 0.3750000 0.1250000 0.0909091), wk = 0.0028409 k( 225) = ( 0.3750000 0.1250000 0.1818182), wk = 0.0028409 k( 226) = ( 0.3750000 0.1250000 0.2727273), wk = 0.0028409 k( 227) = ( 0.3750000 0.1250000 0.3636364), wk = 0.0028409 k( 228) = ( 0.3750000 0.1250000 0.4545455), wk = 0.0028409 k( 229) = ( 0.3750000 0.1250000 -0.4545455), wk = 0.0028409 k( 230) = ( 0.3750000 0.1250000 -0.3636364), wk = 0.0028409 k( 231) = ( 0.3750000 0.1250000 -0.2727273), wk = 0.0028409 k( 232) = ( 0.3750000 0.1250000 -0.1818182), wk = 0.0028409 k( 233) = ( 0.3750000 0.1250000 -0.0909091), wk = 0.0028409 k( 234) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028409 k( 235) = ( 0.3750000 0.2500000 0.0909091), wk = 0.0028409 k( 236) = ( 0.3750000 0.2500000 0.1818182), wk = 0.0028409 k( 237) = ( 0.3750000 0.2500000 0.2727273), wk = 0.0028409 k( 238) = ( 0.3750000 0.2500000 0.3636364), wk = 0.0028409 k( 239) = ( 0.3750000 0.2500000 0.4545455), wk = 0.0028409 k( 240) = ( 0.3750000 0.2500000 -0.4545455), wk = 0.0028409 k( 241) = ( 0.3750000 0.2500000 -0.3636364), wk = 0.0028409 k( 242) = ( 0.3750000 0.2500000 -0.2727273), wk = 0.0028409 k( 243) = ( 0.3750000 0.2500000 -0.1818182), wk = 0.0028409 k( 244) = ( 0.3750000 0.2500000 -0.0909091), wk = 0.0028409 k( 245) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0028409 k( 246) = ( 0.3750000 0.3750000 0.0909091), wk = 0.0028409 k( 247) = ( 0.3750000 0.3750000 0.1818182), wk = 0.0028409 k( 248) = ( 0.3750000 0.3750000 0.2727273), wk = 0.0028409 k( 249) = ( 0.3750000 0.3750000 0.3636364), wk = 0.0028409 k( 250) = ( 0.3750000 0.3750000 0.4545455), wk = 0.0028409 k( 251) = ( 0.3750000 0.3750000 -0.4545455), wk = 0.0028409 k( 252) = ( 0.3750000 0.3750000 -0.3636364), wk = 0.0028409 k( 253) = ( 0.3750000 0.3750000 -0.2727273), wk = 0.0028409 k( 254) = ( 0.3750000 0.3750000 -0.1818182), wk = 0.0028409 k( 255) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.0028409 k( 256) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0028409 k( 257) = ( 0.3750000 -0.5000000 0.0909091), wk = 0.0028409 k( 258) = ( 0.3750000 -0.5000000 0.1818182), wk = 0.0028409 k( 259) = ( 0.3750000 -0.5000000 0.2727273), wk = 0.0028409 k( 260) = ( 0.3750000 -0.5000000 0.3636364), wk = 0.0028409 k( 261) = ( 0.3750000 -0.5000000 0.4545455), wk = 0.0028409 k( 262) = ( 0.3750000 -0.5000000 -0.4545455), wk = 0.0028409 k( 263) = ( 0.3750000 -0.5000000 -0.3636364), wk = 0.0028409 k( 264) = ( 0.3750000 -0.5000000 -0.2727273), wk = 0.0028409 k( 265) = ( 0.3750000 -0.5000000 -0.1818182), wk = 0.0028409 k( 266) = ( 0.3750000 -0.5000000 -0.0909091), wk = 0.0028409 k( 267) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0028409 k( 268) = ( 0.3750000 -0.3750000 0.0909091), wk = 0.0056818 k( 269) = ( 0.3750000 -0.3750000 0.1818182), wk = 0.0056818 k( 270) = ( 0.3750000 -0.3750000 0.2727273), wk = 0.0056818 k( 271) = ( 0.3750000 -0.3750000 0.3636364), wk = 0.0056818 k( 272) = ( 0.3750000 -0.3750000 0.4545455), wk = 0.0056818 k( 273) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0028409 k( 274) = ( 0.3750000 -0.2500000 0.0909091), wk = 0.0028409 k( 275) = ( 0.3750000 -0.2500000 0.1818182), wk = 0.0028409 k( 276) = ( 0.3750000 -0.2500000 0.2727273), wk = 0.0028409 k( 277) = ( 0.3750000 -0.2500000 0.3636364), wk = 0.0028409 k( 278) = ( 0.3750000 -0.2500000 0.4545455), wk = 0.0028409 k( 279) = ( 0.3750000 -0.2500000 -0.4545455), wk = 0.0028409 k( 280) = ( 0.3750000 -0.2500000 -0.3636364), wk = 0.0028409 k( 281) = ( 0.3750000 -0.2500000 -0.2727273), wk = 0.0028409 k( 282) = ( 0.3750000 -0.2500000 -0.1818182), wk = 0.0028409 k( 283) = ( 0.3750000 -0.2500000 -0.0909091), wk = 0.0028409 k( 284) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0028409 k( 285) = ( 0.3750000 -0.1250000 0.0909091), wk = 0.0028409 k( 286) = ( 0.3750000 -0.1250000 0.1818182), wk = 0.0028409 k( 287) = ( 0.3750000 -0.1250000 0.2727273), wk = 0.0028409 k( 288) = ( 0.3750000 -0.1250000 0.3636364), wk = 0.0028409 k( 289) = ( 0.3750000 -0.1250000 0.4545455), wk = 0.0028409 k( 290) = ( 0.3750000 -0.1250000 -0.4545455), wk = 0.0028409 k( 291) = ( 0.3750000 -0.1250000 -0.3636364), wk = 0.0028409 k( 292) = ( 0.3750000 -0.1250000 -0.2727273), wk = 0.0028409 k( 293) = ( 0.3750000 -0.1250000 -0.1818182), wk = 0.0028409 k( 294) = ( 0.3750000 -0.1250000 -0.0909091), wk = 0.0028409 k( 295) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014205 k( 296) = ( -0.5000000 0.0000000 0.0909091), wk = 0.0028409 k( 297) = ( -0.5000000 0.0000000 0.1818182), wk = 0.0028409 k( 298) = ( -0.5000000 0.0000000 0.2727273), wk = 0.0028409 k( 299) = ( -0.5000000 0.0000000 0.3636364), wk = 0.0028409 k( 300) = ( -0.5000000 0.0000000 0.4545455), wk = 0.0028409 k( 301) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0028409 k( 302) = ( -0.5000000 0.1250000 0.0909091), wk = 0.0028409 k( 303) = ( -0.5000000 0.1250000 0.1818182), wk = 0.0028409 k( 304) = ( -0.5000000 0.1250000 0.2727273), wk = 0.0028409 k( 305) = ( -0.5000000 0.1250000 0.3636364), wk = 0.0028409 k( 306) = ( -0.5000000 0.1250000 0.4545455), wk = 0.0028409 k( 307) = ( -0.5000000 0.1250000 -0.4545455), wk = 0.0028409 k( 308) = ( -0.5000000 0.1250000 -0.3636364), wk = 0.0028409 k( 309) = ( -0.5000000 0.1250000 -0.2727273), wk = 0.0028409 k( 310) = ( -0.5000000 0.1250000 -0.1818182), wk = 0.0028409 k( 311) = ( -0.5000000 0.1250000 -0.0909091), wk = 0.0028409 k( 312) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0028409 k( 313) = ( -0.5000000 0.2500000 0.0909091), wk = 0.0028409 k( 314) = ( -0.5000000 0.2500000 0.1818182), wk = 0.0028409 k( 315) = ( -0.5000000 0.2500000 0.2727273), wk = 0.0028409 k( 316) = ( -0.5000000 0.2500000 0.3636364), wk = 0.0028409 k( 317) = ( -0.5000000 0.2500000 0.4545455), wk = 0.0028409 k( 318) = ( -0.5000000 0.2500000 -0.4545455), wk = 0.0028409 k( 319) = ( -0.5000000 0.2500000 -0.3636364), wk = 0.0028409 k( 320) = ( -0.5000000 0.2500000 -0.2727273), wk = 0.0028409 k( 321) = ( -0.5000000 0.2500000 -0.1818182), wk = 0.0028409 k( 322) = ( -0.5000000 0.2500000 -0.0909091), wk = 0.0028409 k( 323) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0028409 k( 324) = ( -0.5000000 0.3750000 0.0909091), wk = 0.0028409 k( 325) = ( -0.5000000 0.3750000 0.1818182), wk = 0.0028409 k( 326) = ( -0.5000000 0.3750000 0.2727273), wk = 0.0028409 k( 327) = ( -0.5000000 0.3750000 0.3636364), wk = 0.0028409 k( 328) = ( -0.5000000 0.3750000 0.4545455), wk = 0.0028409 k( 329) = ( -0.5000000 0.3750000 -0.4545455), wk = 0.0028409 k( 330) = ( -0.5000000 0.3750000 -0.3636364), wk = 0.0028409 k( 331) = ( -0.5000000 0.3750000 -0.2727273), wk = 0.0028409 k( 332) = ( -0.5000000 0.3750000 -0.1818182), wk = 0.0028409 k( 333) = ( -0.5000000 0.3750000 -0.0909091), wk = 0.0028409 k( 334) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014205 k( 335) = ( -0.5000000 -0.5000000 0.0909091), wk = 0.0028409 k( 336) = ( -0.5000000 -0.5000000 0.1818182), wk = 0.0028409 k( 337) = ( -0.5000000 -0.5000000 0.2727273), wk = 0.0028409 k( 338) = ( -0.5000000 -0.5000000 0.3636364), wk = 0.0028409 k( 339) = ( -0.5000000 -0.5000000 0.4545455), wk = 0.0028409 Dense grid: 67743 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 31365 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 124, 82) NL pseudopotentials 0.18 Mb ( 62, 192) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.01 Mb ( 941) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 124, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 67.99659, renormalised to 68.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 118.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.410E-02 0.000E+00 total cpu time spent up to now is 330.3 secs total energy = -657.81836398 Ry Harris-Foulkes estimate = -658.88303620 Ry estimated scf accuracy < 1.37418292 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 3.6 negative rho (up, down): 4.894E-01 0.000E+00 total cpu time spent up to now is 622.5 secs total energy = -658.59587212 Ry Harris-Foulkes estimate = -659.23281086 Ry estimated scf accuracy < 14.10161005 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.0 negative rho (up, down): 6.636E+02 0.000E+00 total cpu time spent up to now is 930.7 secs total energy = 510.91526330 Ry Harris-Foulkes estimate = -789.91621204 Ry estimated scf accuracy < 830992.09437726 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.1 negative rho (up, down): 8.180E+02 0.000E+00 total cpu time spent up to now is 1327.8 secs total energy = 970.53217812 Ry Harris-Foulkes estimate = -1730.98728924 Ry estimated scf accuracy < 1671484.25023045 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 7.0 negative rho (up, down): 7.850E+02 0.000E+00 total cpu time spent up to now is 1750.6 secs total energy = 1431.11114525 Ry Harris-Foulkes estimate = -1992.21815086 Ry estimated scf accuracy < 1885813.43017239 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.010E+02 0.000E+00 total cpu time spent up to now is 2085.9 secs total energy = 1118.81342145 Ry Harris-Foulkes estimate = -2234.99701792 Ry estimated scf accuracy < 1912958.07494055 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.913E+02 0.000E+00 total cpu time spent up to now is 2417.3 secs total energy = 1475.32292863 Ry Harris-Foulkes estimate = -1926.13913823 Ry estimated scf accuracy < 1886401.68083108 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.979E+02 0.000E+00 total cpu time spent up to now is 2756.9 secs total energy = 1110.89398260 Ry Harris-Foulkes estimate = -2289.58968385 Ry estimated scf accuracy < 1906342.44177833 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.920E+02 0.000E+00 total cpu time spent up to now is 3085.9 secs total energy = 1465.43717439 Ry Harris-Foulkes estimate = -1914.73791560 Ry estimated scf accuracy < 1880303.53765193 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.979E+02 0.000E+00 total cpu time spent up to now is 3433.0 secs total energy = 950.15006409 Ry Harris-Foulkes estimate = -2278.02982900 Ry estimated scf accuracy < 1902597.60809157 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.956E+02 0.000E+00 total cpu time spent up to now is 3816.0 secs total energy = 1605.18998312 Ry Harris-Foulkes estimate = -1787.14789719 Ry estimated scf accuracy < 1843497.41779695 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.2 negative rho (up, down): 7.973E+02 0.000E+00 total cpu time spent up to now is 4215.9 secs total energy = 1114.32354817 Ry Harris-Foulkes estimate = -2410.74247358 Ry estimated scf accuracy < 1878567.58410782 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.3 negative rho (up, down): 7.803E+02 0.000E+00 total cpu time spent up to now is 4600.1 secs total energy = 1533.70249178 Ry Harris-Foulkes estimate = -1892.90144334 Ry estimated scf accuracy < 1824684.08391052 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.057E+02 0.000E+00 total cpu time spent up to now is 4957.1 secs total energy = 1188.71158216 Ry Harris-Foulkes estimate = -2326.55111809 Ry estimated scf accuracy < 1902634.14012056 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.916E+02 0.000E+00 total cpu time spent up to now is 5330.7 secs total energy = 1537.62827116 Ry Harris-Foulkes estimate = -1982.77176747 Ry estimated scf accuracy < 1877295.91479596 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.1 negative rho (up, down): 8.091E+02 0.000E+00 total cpu time spent up to now is 5672.6 secs total energy = 1241.84486502 Ry Harris-Foulkes estimate = -2356.70931181 Ry estimated scf accuracy < 1913107.87467250 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 1.032E+03 0.000E+00 total cpu time spent up to now is 6056.5 secs total energy = 1871.04493530 Ry Harris-Foulkes estimate = -4555.16526540 Ry estimated scf accuracy < 1887763.68371924 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 7.360E+02 0.000E+00 total cpu time spent up to now is 6476.3 secs total energy = 1947.40154019 Ry Harris-Foulkes estimate = -2984.27137243 Ry estimated scf accuracy < 1913724.10288720 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.204E+02 0.000E+00 total cpu time spent up to now is 6831.6 secs total energy = 739.80171991 Ry Harris-Foulkes estimate = -2672.05092762 Ry estimated scf accuracy < 1916510.51906163 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.731E+02 0.000E+00 total cpu time spent up to now is 7178.4 secs total energy = 1953.91715103 Ry Harris-Foulkes estimate = -1558.55205049 Ry estimated scf accuracy < 1828290.45285732 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.147E+02 0.000E+00 total cpu time spent up to now is 7529.6 secs total energy = -1466.57373630 Ry Harris-Foulkes estimate = -2792.54484348 Ry estimated scf accuracy < 1919421.25697970 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.6 negative rho (up, down): 1.190E+03 0.000E+00 total cpu time spent up to now is 7877.7 secs total energy = 1716.79044070 Ry Harris-Foulkes estimate = -3168.30468760 Ry estimated scf accuracy < 1925526.18390568 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 7.342E+02 0.000E+00 total cpu time spent up to now is 8298.1 secs total energy = 1810.75017399 Ry Harris-Foulkes estimate = -3107.09709912 Ry estimated scf accuracy < 1919426.72627549 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.704E+02 0.000E+00 total cpu time spent up to now is 8653.4 secs total energy = 1218.90013402 Ry Harris-Foulkes estimate = -2709.51019471 Ry estimated scf accuracy < 1921116.56823586 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.3 negative rho (up, down): 8.009E+02 0.000E+00 total cpu time spent up to now is 9016.0 secs total energy = 1953.95001380 Ry Harris-Foulkes estimate = -2193.64581864 Ry estimated scf accuracy < 1894032.79677655 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 8.116E+02 0.000E+00 total cpu time spent up to now is 9381.7 secs total energy = 1113.40396953 Ry Harris-Foulkes estimate = -2843.97189854 Ry estimated scf accuracy < 1915139.78557612 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.122E+02 0.000E+00 total cpu time spent up to now is 9728.1 secs total energy = 2221.33394288 Ry Harris-Foulkes estimate = -2021.27422817 Ry estimated scf accuracy < 1889983.46502296 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.3 negative rho (up, down): 8.194E+02 0.000E+00 total cpu time spent up to now is 10093.2 secs total energy = 982.54867232 Ry Harris-Foulkes estimate = -3194.19936785 Ry estimated scf accuracy < 1914568.21971419 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.371E+02 0.000E+00 total cpu time spent up to now is 10451.8 secs total energy = 644.15537553 Ry Harris-Foulkes estimate = -1985.01247055 Ry estimated scf accuracy < 1875007.85885861 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 8.3 negative rho (up, down): 9.521E+02 0.000E+00 total cpu time spent up to now is 10894.1 secs total energy = 1614.84695068 Ry Harris-Foulkes estimate = -4284.03714561 Ry estimated scf accuracy < 1881773.81922538 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 9.428E+02 0.000E+00 total cpu time spent up to now is 11313.3 secs total energy = 1293.74098136 Ry Harris-Foulkes estimate = -3965.40783660 Ry estimated scf accuracy < 1804682.57007050 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.802E+02 0.000E+00 total cpu time spent up to now is 11682.2 secs total energy = 2564.65271169 Ry Harris-Foulkes estimate = -2387.99311217 Ry estimated scf accuracy < 1893128.41962523 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.1 negative rho (up, down): 8.265E+02 0.000E+00 total cpu time spent up to now is 12033.7 secs total energy = 1609.43030389 Ry Harris-Foulkes estimate = -3353.67341968 Ry estimated scf accuracy < 1903228.21159515 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.1 negative rho (up, down): 8.072E+02 0.000E+00 total cpu time spent up to now is 12363.7 secs total energy = 1964.56132100 Ry Harris-Foulkes estimate = -2443.84251750 Ry estimated scf accuracy < 1878624.39895294 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 8.123E+02 0.000E+00 total cpu time spent up to now is 12742.5 secs total energy = 1165.33766302 Ry Harris-Foulkes estimate = -2762.28702043 Ry estimated scf accuracy < 1898358.76719347 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.056E+02 0.000E+00 total cpu time spent up to now is 13097.4 secs total energy = 1596.18462586 Ry Harris-Foulkes estimate = -1983.37932239 Ry estimated scf accuracy < 1887378.97571602 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.117E+02 0.000E+00 total cpu time spent up to now is 13444.3 secs total energy = 1522.82364829 Ry Harris-Foulkes estimate = -2461.61460697 Ry estimated scf accuracy < 1909439.21352646 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.036E+02 0.000E+00 total cpu time spent up to now is 13793.8 secs total energy = 1627.67684882 Ry Harris-Foulkes estimate = -2400.31704487 Ry estimated scf accuracy < 1910101.15350961 Ry iteration # 39 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.016E+02 0.000E+00 total cpu time spent up to now is 14126.3 secs total energy = 1394.53217664 Ry Harris-Foulkes estimate = -2482.97825723 Ry estimated scf accuracy < 1906307.33084012 Ry iteration # 40 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.099E+02 0.000E+00 total cpu time spent up to now is 14479.4 secs total energy = 1680.43122970 Ry Harris-Foulkes estimate = -2272.32780909 Ry estimated scf accuracy < 1907938.19476141 Ry iteration # 41 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.041E+02 0.000E+00 total cpu time spent up to now is 14865.3 secs total energy = 1479.17127708 Ry Harris-Foulkes estimate = -2567.41593422 Ry estimated scf accuracy < 1903046.94141045 Ry iteration # 42 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.5 negative rho (up, down): 8.105E+02 0.000E+00 total cpu time spent up to now is 15253.5 secs total energy = 1865.61560407 Ry Harris-Foulkes estimate = -2355.94697679 Ry estimated scf accuracy < 1912820.48893710 Ry iteration # 43 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.9 negative rho (up, down): 8.050E+02 0.000E+00 total cpu time spent up to now is 15658.6 secs total energy = 1499.74289861 Ry Harris-Foulkes estimate = -2744.43297201 Ry estimated scf accuracy < 1912519.61943229 Ry iteration # 44 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.7 negative rho (up, down): 8.038E+02 0.000E+00 total cpu time spent up to now is 16056.5 secs total energy = 1748.86894414 Ry Harris-Foulkes estimate = -2381.89448340 Ry estimated scf accuracy < 1894534.88676676 Ry iteration # 45 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 8.068E+02 0.000E+00 total cpu time spent up to now is 16470.2 secs total energy = 1525.73877542 Ry Harris-Foulkes estimate = -2677.87410874 Ry estimated scf accuracy < 1913266.21760992 Ry iteration # 46 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.024E+02 0.000E+00 total cpu time spent up to now is 16855.2 secs total energy = 1746.20135528 Ry Harris-Foulkes estimate = -2433.13517390 Ry estimated scf accuracy < 1909315.42049801 Ry iteration # 47 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 8.042E+02 0.000E+00 total cpu time spent up to now is 17260.5 secs total energy = 1516.12484511 Ry Harris-Foulkes estimate = -2653.01987080 Ry estimated scf accuracy < 1914651.57788692 Ry iteration # 48 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.008E+02 0.000E+00 total cpu time spent up to now is 17637.9 secs total energy = 1867.21547596 Ry Harris-Foulkes estimate = -2416.45036574 Ry estimated scf accuracy < 1902796.10928980 Ry iteration # 49 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 7.989E+02 0.000E+00 total cpu time spent up to now is 18008.7 secs total energy = 1519.96344779 Ry Harris-Foulkes estimate = -2784.37191122 Ry estimated scf accuracy < 1902973.49049119 Ry iteration # 50 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.9 negative rho (up, down): 8.013E+02 0.000E+00 total cpu time spent up to now is 18377.0 secs total energy = 1769.84321503 Ry Harris-Foulkes estimate = -2433.70315373 Ry estimated scf accuracy < 1909739.18875644 Ry iteration # 51 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.1 negative rho (up, down): 7.998E+02 0.000E+00 total cpu time spent up to now is 18714.6 secs total energy = 1597.23744702 Ry Harris-Foulkes estimate = -2699.11495857 Ry estimated scf accuracy < 1907783.18245411 Ry iteration # 52 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.021E+02 0.000E+00 total cpu time spent up to now is 19060.5 secs total energy = 1786.13278940 Ry Harris-Foulkes estimate = -2509.74834624 Ry estimated scf accuracy < 1913850.48347151 Ry iteration # 53 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.1 negative rho (up, down): 7.997E+02 0.000E+00 total cpu time spent up to now is 19396.5 secs total energy = 1617.72072478 Ry Harris-Foulkes estimate = -2708.44318749 Ry estimated scf accuracy < 1906235.68471176 Ry iteration # 54 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.023E+02 0.000E+00 total cpu time spent up to now is 19731.8 secs total energy = 1777.44377126 Ry Harris-Foulkes estimate = -2528.60654124 Ry estimated scf accuracy < 1915610.34534659 Ry iteration # 55 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.927E+02 0.000E+00 total cpu time spent up to now is 20090.8 secs total energy = 1534.57970038 Ry Harris-Foulkes estimate = -2717.98988883 Ry estimated scf accuracy < 1882700.99328681 Ry iteration # 56 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.021E+02 0.000E+00 total cpu time spent up to now is 20442.2 secs total energy = 1800.23473971 Ry Harris-Foulkes estimate = -2455.15803663 Ry estimated scf accuracy < 1910612.45543274 Ry iteration # 57 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.001E+02 0.000E+00 total cpu time spent up to now is 20780.5 secs total energy = 1584.95973431 Ry Harris-Foulkes estimate = -2724.24809417 Ry estimated scf accuracy < 1909023.43958197 Ry iteration # 58 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 7.996E+02 0.000E+00 total cpu time spent up to now is 21137.7 secs total energy = 1779.73118541 Ry Harris-Foulkes estimate = -2498.08184866 Ry estimated scf accuracy < 1905742.08153412 Ry iteration # 59 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.0 negative rho (up, down): 8.030E+02 0.000E+00 total cpu time spent up to now is 21507.3 secs total energy = 1561.62652732 Ry Harris-Foulkes estimate = -2685.65273298 Ry estimated scf accuracy < 1915024.21270214 Ry iteration # 60 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.021E+02 0.000E+00 total cpu time spent up to now is 21837.4 secs total energy = 1774.91445868 Ry Harris-Foulkes estimate = -2466.90939668 Ry estimated scf accuracy < 1913111.31347724 Ry iteration # 61 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.8 negative rho (up, down): 8.029E+02 0.000E+00 total cpu time spent up to now is 22209.1 secs total energy = 1593.12930662 Ry Harris-Foulkes estimate = -2696.17457347 Ry estimated scf accuracy < 1912674.13038289 Ry iteration # 62 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.1 negative rho (up, down): 8.019E+02 0.000E+00 total cpu time spent up to now is 22577.9 secs total energy = 1784.49979953 Ry Harris-Foulkes estimate = -2499.41050702 Ry estimated scf accuracy < 1913615.68377909 Ry iteration # 63 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.996E+02 0.000E+00 total cpu time spent up to now is 22934.1 secs total energy = 1602.04958929 Ry Harris-Foulkes estimate = -2692.64958139 Ry estimated scf accuracy < 1913918.51503989 Ry iteration # 64 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.994E+02 0.000E+00 total cpu time spent up to now is 23296.2 secs total energy = 1760.44401706 Ry Harris-Foulkes estimate = -2502.66625919 Ry estimated scf accuracy < 1908795.83307157 Ry iteration # 65 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.016E+02 0.000E+00 total cpu time spent up to now is 23636.3 secs total energy = 1633.42094916 Ry Harris-Foulkes estimate = -2668.47124485 Ry estimated scf accuracy < 1914950.50779479 Ry iteration # 66 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.3 negative rho (up, down): 7.987E+02 0.000E+00 total cpu time spent up to now is 24015.4 secs total energy = 1785.00934865 Ry Harris-Foulkes estimate = -2539.21038712 Ry estimated scf accuracy < 1912380.00653861 Ry iteration # 67 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.006E+02 0.000E+00 total cpu time spent up to now is 24416.1 secs total energy = 1582.40455209 Ry Harris-Foulkes estimate = -2692.61519745 Ry estimated scf accuracy < 1912808.07687787 Ry iteration # 68 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.021E+02 0.000E+00 total cpu time spent up to now is 24774.9 secs total energy = 1772.98758246 Ry Harris-Foulkes estimate = -2491.56430476 Ry estimated scf accuracy < 1912053.10900638 Ry iteration # 69 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.015E+02 0.000E+00 total cpu time spent up to now is 25143.2 secs total energy = 1617.93825245 Ry Harris-Foulkes estimate = -2688.15588712 Ry estimated scf accuracy < 1912058.06197739 Ry iteration # 70 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.978E+02 0.000E+00 total cpu time spent up to now is 25522.1 secs total energy = 1798.39898138 Ry Harris-Foulkes estimate = -2525.56258674 Ry estimated scf accuracy < 1910299.82896555 Ry iteration # 71 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.024E+02 0.000E+00 total cpu time spent up to now is 25889.9 secs total energy = 1611.71763003 Ry Harris-Foulkes estimate = -2713.84911446 Ry estimated scf accuracy < 1917880.30734347 Ry iteration # 72 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.992E+02 0.000E+00 total cpu time spent up to now is 26257.4 secs total energy = 1803.97787992 Ry Harris-Foulkes estimate = -2526.13469971 Ry estimated scf accuracy < 1911373.56640315 Ry iteration # 73 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.7 negative rho (up, down): 8.012E+02 0.000E+00 total cpu time spent up to now is 26610.1 secs total energy = 1630.60200132 Ry Harris-Foulkes estimate = -2712.90600648 Ry estimated scf accuracy < 1917643.67019997 Ry iteration # 74 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.7 negative rho (up, down): 7.982E+02 0.000E+00 total cpu time spent up to now is 26973.8 secs total energy = 1821.71992165 Ry Harris-Foulkes estimate = -2540.42504109 Ry estimated scf accuracy < 1908947.17750882 Ry iteration # 75 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.8 negative rho (up, down): 8.017E+02 0.000E+00 total cpu time spent up to now is 27332.0 secs total energy = 1630.02039696 Ry Harris-Foulkes estimate = -2731.33893605 Ry estimated scf accuracy < 1916725.68712762 Ry iteration # 76 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.9 negative rho (up, down): 7.983E+02 0.000E+00 total cpu time spent up to now is 27698.0 secs total energy = 1800.20143611 Ry Harris-Foulkes estimate = -2543.71588785 Ry estimated scf accuracy < 1907410.74046830 Ry iteration # 77 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.004E+02 0.000E+00 total cpu time spent up to now is 28096.5 secs total energy = 1650.35399543 Ry Harris-Foulkes estimate = -2705.98700122 Ry estimated scf accuracy < 1915636.75939449 Ry iteration # 78 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.997E+02 0.000E+00 total cpu time spent up to now is 28472.5 secs total energy = 1802.82560710 Ry Harris-Foulkes estimate = -2557.05933027 Ry estimated scf accuracy < 1914254.50075145 Ry iteration # 79 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.010E+02 0.000E+00 total cpu time spent up to now is 28851.5 secs total energy = 1628.04345816 Ry Harris-Foulkes estimate = -2709.78774193 Ry estimated scf accuracy < 1917455.00261413 Ry iteration # 80 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.9 negative rho (up, down): 7.990E+02 0.000E+00 total cpu time spent up to now is 29241.2 secs total energy = 1758.24496708 Ry Harris-Foulkes estimate = -2538.57335151 Ry estimated scf accuracy < 1909121.57896116 Ry iteration # 81 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.016E+02 0.000E+00 total cpu time spent up to now is 29616.4 secs total energy = 1612.50718598 Ry Harris-Foulkes estimate = -2671.68686321 Ry estimated scf accuracy < 1916048.51132249 Ry iteration # 82 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.8 negative rho (up, down): 7.985E+02 0.000E+00 total cpu time spent up to now is 29978.8 secs total energy = 1815.88936996 Ry Harris-Foulkes estimate = -2521.67590984 Ry estimated scf accuracy < 1912656.05029425 Ry iteration # 83 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.008E+02 0.000E+00 total cpu time spent up to now is 30343.3 secs total energy = 1610.58078381 Ry Harris-Foulkes estimate = -2726.79564316 Ry estimated scf accuracy < 1915540.93528456 Ry iteration # 84 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.992E+02 0.000E+00 total cpu time spent up to now is 30712.5 secs total energy = 1799.66772520 Ry Harris-Foulkes estimate = -2522.46275363 Ry estimated scf accuracy < 1910186.94107510 Ry iteration # 85 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.1 negative rho (up, down): 7.998E+02 0.000E+00 total cpu time spent up to now is 31081.9 secs total energy = 1652.86431105 Ry Harris-Foulkes estimate = -2706.62081936 Ry estimated scf accuracy < 1915281.48516089 Ry iteration # 86 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.054E+02 0.000E+00 total cpu time spent up to now is 31462.0 secs total energy = 1789.88061422 Ry Harris-Foulkes estimate = -2597.13340581 Ry estimated scf accuracy < 1905018.34488844 Ry iteration # 87 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.6 negative rho (up, down): 8.028E+02 0.000E+00 total cpu time spent up to now is 31872.8 secs total energy = 1587.76893696 Ry Harris-Foulkes estimate = -2704.93091557 Ry estimated scf accuracy < 1914658.75422250 Ry iteration # 88 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.006E+02 0.000E+00 total cpu time spent up to now is 32249.6 secs total energy = 1772.57899895 Ry Harris-Foulkes estimate = -2487.33311397 Ry estimated scf accuracy < 1910882.54351585 Ry iteration # 89 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.4 negative rho (up, down): 7.994E+02 0.000E+00 total cpu time spent up to now is 32603.7 secs total energy = 1637.82557625 Ry Harris-Foulkes estimate = -2695.04439296 Ry estimated scf accuracy < 1908957.27012805 Ry iteration # 90 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.992E+02 0.000E+00 total cpu time spent up to now is 32964.4 secs total energy = 1808.15282356 Ry Harris-Foulkes estimate = -2543.28067657 Ry estimated scf accuracy < 1910125.37158745 Ry iteration # 91 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.983E+02 0.000E+00 total cpu time spent up to now is 33337.1 secs total energy = 1611.12153030 Ry Harris-Foulkes estimate = -2719.59806981 Ry estimated scf accuracy < 1907545.33887829 Ry iteration # 92 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.9 negative rho (up, down): 8.005E+02 0.000E+00 total cpu time spent up to now is 33698.6 secs total energy = 1800.37641660 Ry Harris-Foulkes estimate = -2520.27241130 Ry estimated scf accuracy < 1908354.56863794 Ry iteration # 93 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.9 negative rho (up, down): 7.989E+02 0.000E+00 total cpu time spent up to now is 34068.8 secs total energy = 1606.60631672 Ry Harris-Foulkes estimate = -2711.76962132 Ry estimated scf accuracy < 1909238.31699435 Ry iteration # 94 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.7 negative rho (up, down): 8.003E+02 0.000E+00 total cpu time spent up to now is 34426.9 secs total energy = 1798.68604792 Ry Harris-Foulkes estimate = -2515.11259348 Ry estimated scf accuracy < 1909759.62950859 Ry iteration # 95 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.002E+02 0.000E+00 total cpu time spent up to now is 34774.1 secs total energy = 1614.27389031 Ry Harris-Foulkes estimate = -2714.38517426 Ry estimated scf accuracy < 1910650.68277551 Ry iteration # 96 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.985E+02 0.000E+00 total cpu time spent up to now is 35146.2 secs total energy = 1838.18901792 Ry Harris-Foulkes estimate = -2521.28953998 Ry estimated scf accuracy < 1909378.61830438 Ry iteration # 97 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.2 negative rho (up, down): 7.996E+02 0.000E+00 total cpu time spent up to now is 35533.4 secs total energy = 1611.77018586 Ry Harris-Foulkes estimate = -2749.57300713 Ry estimated scf accuracy < 1913061.31728533 Ry iteration # 98 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.985E+02 0.000E+00 total cpu time spent up to now is 35893.5 secs total energy = 1817.33900334 Ry Harris-Foulkes estimate = -2517.56635519 Ry estimated scf accuracy < 1909023.22610040 Ry iteration # 99 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.987E+02 0.000E+00 total cpu time spent up to now is 36259.1 secs total energy = 1611.98746194 Ry Harris-Foulkes estimate = -2725.85572361 Ry estimated scf accuracy < 1910428.57265342 Ry iteration #100 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 5.0 negative rho (up, down): 7.985E+02 0.000E+00 total cpu time spent up to now is 36612.0 secs total energy = 1790.26841334 Ry Harris-Foulkes estimate = -2517.93920195 Ry estimated scf accuracy < 1908463.57226674 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file BW.save init_run : 211.86s CPU 116.69s WALL ( 1 calls) electrons : 54157.50s CPU 36493.67s WALL ( 1 calls) Called by init_run: wfcinit : 210.89s CPU 116.12s WALL ( 1 calls) potinit : 0.20s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 45522.65s CPU 32063.70s WALL ( 100 calls) sum_band : 8602.25s CPU 4412.68s WALL ( 100 calls) v_of_rho : 5.35s CPU 2.78s WALL ( 101 calls) v_h : 0.86s CPU 0.45s WALL ( 101 calls) v_xc : 4.49s CPU 2.33s WALL ( 101 calls) newd : 21.54s CPU 11.44s WALL ( 101 calls) mix_rho : 2.79s CPU 1.44s WALL ( 100 calls) Called by c_bands: init_us_2 : 21.15s CPU 11.12s WALL ( 68139 calls) cegterg : 45322.38s CPU 31960.43s WALL ( 33900 calls) Called by sum_band: sum_band:bec : 561.50s CPU 284.85s WALL ( 33900 calls) addusdens : 4.09s CPU 2.67s WALL ( 100 calls) Called by *egterg: h_psi : 35292.64s CPU 22705.39s WALL ( 209593 calls) s_psi : 745.54s CPU 579.88s WALL ( 209593 calls) g_psi : 7.48s CPU 5.64s WALL ( 175354 calls) cdiaghg : 7926.37s CPU 7448.63s WALL ( 209254 calls) cegterg:over : 628.37s CPU 614.13s WALL ( 175354 calls) cegterg:upda : 360.42s CPU 292.25s WALL ( 175354 calls) cegterg:last : 112.65s CPU 115.48s WALL ( 42302 calls) cdiaghg:chol : 267.99s CPU 251.17s WALL ( 209254 calls) cdiaghg:inve : 190.76s CPU 186.55s WALL ( 209254 calls) cdiaghg:para : 494.03s CPU 471.03s WALL ( 418508 calls) Called by h_psi: h_psi:vloc : 34177.93s CPU 21863.11s WALL ( 209593 calls) h_psi:vnl : 1104.14s CPU 834.28s WALL ( 209593 calls) add_vuspsi : 595.52s CPU 435.14s WALL ( 209593 calls) General routines calbec : 716.03s CPU 505.52s WALL ( 243493 calls) fft : 11.10s CPU 5.79s WALL ( 3123 calls) ffts : 1.58s CPU 0.87s WALL ( 804 calls) fftw : 39992.01s CPU 24578.12s WALL (48316792 calls) interpolate : 4.27s CPU 2.27s WALL ( 804 calls) davcio : 0.04s CPU 1.21s WALL ( 357 calls) Parallel routines fft_scatter : 21994.49s CPU 15121.74s WALL (48320719 calls) PWSCF : 15h 6m CPU 10h10m WALL This run was terminated on: 8:29:33 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=