Program PWSCF v.5.1.1 starts on 17Nov2015 at 16:35:53 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 60 49 14 1466 1074 166 Max 61 50 15 1469 1086 169 Sum 2905 2383 673 70429 51843 8009 bravais-lattice index = 14 lattice parameter (alat) = 12.4986 a.u. unit-cell volume = 940.3018 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 12.498648 celldm(2)= 1.000000 celldm(3)= 0.556093 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.556093 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.798260 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Os 16.00 190.23000 Os( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2997100), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5994200), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8991300), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2997100), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5994200), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8991300), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2997100), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5994200), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8991300), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2997100), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5994200), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8991300), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 70429 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 51843 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 276, 116) NL pseudopotentials 0.64 Mb ( 138, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1468) G-vector shells 0.01 Mb ( 697) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 276, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 95.99215, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 44.1 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 2.7 total cpu time spent up to now is 79.7 secs total energy = -1009.78229371 Ry Harris-Foulkes estimate = -1009.89788868 Ry estimated scf accuracy < 0.32157246 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.9 secs total energy = -1009.77547467 Ry Harris-Foulkes estimate = -1009.80767875 Ry estimated scf accuracy < 0.08695678 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 3.5 total cpu time spent up to now is 115.3 secs total energy = -1009.78410385 Ry Harris-Foulkes estimate = -1009.79240520 Ry estimated scf accuracy < 0.03274169 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.0 total cpu time spent up to now is 134.1 secs total energy = -1009.78658402 Ry Harris-Foulkes estimate = -1009.78821697 Ry estimated scf accuracy < 0.00556225 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 3.8 total cpu time spent up to now is 155.3 secs total energy = -1009.78721734 Ry Harris-Foulkes estimate = -1009.78756029 Ry estimated scf accuracy < 0.00111326 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 4.9 total cpu time spent up to now is 178.2 secs total energy = -1009.78737448 Ry Harris-Foulkes estimate = -1009.78739608 Ry estimated scf accuracy < 0.00009413 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 2.1 total cpu time spent up to now is 194.0 secs total energy = -1009.78737390 Ry Harris-Foulkes estimate = -1009.78738276 Ry estimated scf accuracy < 0.00001745 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.9 total cpu time spent up to now is 213.8 secs total energy = -1009.78737824 Ry Harris-Foulkes estimate = -1009.78737920 Ry estimated scf accuracy < 0.00000234 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.7 total cpu time spent up to now is 232.9 secs total energy = -1009.78737871 Ry Harris-Foulkes estimate = -1009.78737868 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 3.9 total cpu time spent up to now is 255.2 secs total energy = -1009.78737873 Ry Harris-Foulkes estimate = -1009.78737873 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 2.2 total cpu time spent up to now is 272.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6467 PWs) bands (ev): -67.5228 -67.5228 -67.5106 -67.5106 -67.5106 -67.5106 -43.5289 -43.5289 -43.5196 -43.5196 -43.5195 -43.5195 -35.9487 -35.9487 -35.9462 -35.9462 -35.9101 -35.9101 -23.9469 -23.9469 -23.8888 -23.8888 -23.7502 -23.7502 -23.7403 -23.7403 -23.7232 -23.7232 -23.6982 -23.6982 -17.8881 -17.8881 -17.8879 -17.8879 -17.8450 -17.8450 -10.3066 -10.3066 -10.2686 -10.2686 -10.1959 -10.1959 -10.1514 -10.1514 -10.1407 -10.1407 -10.0753 -10.0753 6.5645 6.5645 8.9129 8.9129 9.9573 9.9573 12.0944 12.0944 12.2820 12.2820 12.4819 12.4819 12.6889 12.6889 13.0138 13.0138 13.4189 13.4189 14.0928 14.0928 14.1613 14.1613 14.5411 14.5411 14.8504 14.8504 15.0022 15.0022 15.2378 15.2378 15.5906 15.5906 15.6684 15.6684 16.2148 16.2148 16.2153 16.2153 16.3297 16.3297 16.4542 16.4542 17.9812 17.9812 18.0803 18.0803 18.5468 18.5468 18.7822 18.7822 19.2723 19.2723 19.3021 19.3021 19.5669 19.5669 19.6079 19.6079 20.4016 20.4016 20.5715 20.5715 20.6268 20.6268 21.0299 21.0299 21.5583 21.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2997 ( 6467 PWs) bands (ev): -67.5227 -67.5227 -67.5106 -67.5106 -67.5106 -67.5106 -43.5283 -43.5283 -43.5189 -43.5188 -43.5188 -43.5188 -35.9492 -35.9492 -35.9470 -35.9468 -35.9106 -35.9106 -23.9468 -23.9468 -23.8892 -23.8892 -23.7545 -23.7519 -23.7431 -23.7415 -23.7277 -23.7277 -23.7020 -23.7020 -17.8919 -17.8919 -17.8901 -17.8888 -17.8495 -17.8495 -10.3084 -10.3084 -10.2649 -10.2649 -10.2187 -10.2149 -10.1670 -10.1670 -10.1667 -10.1667 -10.0755 -10.0735 6.9328 6.9328 9.0670 9.0670 9.8625 9.8625 12.3183 12.4032 12.4976 12.4976 12.7243 12.7542 12.7542 12.7626 13.0125 13.0125 13.3461 13.3461 14.0673 14.0906 14.2653 14.2653 14.4709 14.4709 14.6585 14.7282 14.7282 14.7382 15.0343 15.0493 15.0493 15.3287 15.3412 15.3412 15.9488 15.9488 16.0992 16.3084 16.8185 16.8185 16.8296 16.9094 17.0120 17.0120 18.2652 18.2652 18.8608 18.8608 18.9593 18.9621 19.0838 19.0838 19.4431 19.4550 19.4669 19.4669 19.5696 19.5696 20.4077 20.4077 20.4512 20.6207 20.8170 20.8170 21.2494 21.2494 21.3093 21.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5994 ( 6484 PWs) bands (ev): -67.5225 -67.5225 -67.5104 -67.5104 -67.5104 -67.5104 -43.5270 -43.5270 -43.5174 -43.5173 -43.5173 -43.5173 -35.9503 -35.9503 -35.9485 -35.9483 -35.9116 -35.9116 -23.9468 -23.9468 -23.8900 -23.8900 -23.7643 -23.7623 -23.7425 -23.7416 -23.7369 -23.7369 -23.7093 -23.7093 -17.8995 -17.8995 -17.8932 -17.8919 -17.8587 -17.8587 -10.3174 -10.3174 -10.2708 -10.2708 -10.2607 -10.2572 -10.2046 -10.2046 -10.1920 -10.1920 -10.0728 -10.0711 7.9083 7.9083 9.3332 9.3332 9.6781 9.6781 12.2624 12.2624 12.7271 12.7271 12.7889 12.8926 12.9031 12.9031 13.0308 13.0548 13.2387 13.2387 13.8820 13.9491 14.1322 14.1322 14.5157 14.5157 14.9048 14.9048 14.9493 15.0464 15.0464 15.0651 15.2389 15.2811 15.2811 15.3001 15.7509 15.7509 15.9172 16.1257 16.5174 16.5174 17.0649 17.0649 17.1154 17.1781 17.4750 17.4750 18.2941 18.2941 18.6044 18.6905 18.8622 18.8622 19.4136 19.4136 19.9746 19.9885 20.0309 20.0309 20.4717 20.5652 20.5652 20.5989 20.7657 20.8003 20.8003 20.8028 20.8688 20.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8991 ( 6496 PWs) bands (ev): -67.5224 -67.5224 -67.5103 -67.5103 -67.5103 -67.5103 -43.5264 -43.5264 -43.5166 -43.5166 -43.5166 -43.5166 -35.9508 -35.9508 -35.9491 -35.9491 -35.9121 -35.9121 -23.9468 -23.9468 -23.8905 -23.8905 -23.7689 -23.7689 -23.7415 -23.7415 -23.7414 -23.7414 -23.7129 -23.7129 -17.9034 -17.9034 -17.8942 -17.8942 -17.8632 -17.8632 -10.3251 -10.3251 -10.2861 -10.2861 -10.2799 -10.2799 -10.2105 -10.2105 -10.2011 -10.2011 -10.0705 -10.0705 8.8886 8.8886 9.1397 9.1397 9.5883 9.5883 11.9398 11.9398 12.1856 12.1856 12.9600 12.9600 12.9617 12.9617 13.0564 13.0564 13.1561 13.1561 13.9234 13.9234 14.2075 14.2075 14.5765 14.5765 14.9204 14.9204 15.2988 15.2988 15.3613 15.3613 15.3645 15.3645 15.6419 15.6419 16.2093 16.2093 16.4076 16.4076 16.7762 16.7762 17.0711 17.0711 17.1926 17.1926 17.1954 17.1954 17.4202 17.4202 17.8675 17.8675 17.9039 17.9039 19.4188 19.4188 19.9590 19.9590 19.9755 19.9755 20.3537 20.3537 20.5674 20.5674 21.1911 21.1911 21.2510 21.2510 21.4156 21.4156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6468 PWs) bands (ev): -67.5228 -67.5228 -67.5106 -67.5106 -67.5106 -67.5106 -43.5277 -43.5277 -43.5207 -43.5207 -43.5195 -43.5195 -35.9485 -35.9485 -35.9464 -35.9464 -35.9100 -35.9100 -23.9457 -23.9457 -23.8900 -23.8900 -23.7506 -23.7505 -23.7407 -23.7407 -23.7228 -23.7228 -23.6977 -23.6977 -17.8875 -17.8868 -17.8831 -17.8824 -17.8512 -17.8511 -10.2989 -10.2945 -10.2579 -10.2502 -10.1882 -10.1877 -10.1645 -10.1638 -10.1435 -10.1376 -10.0991 -10.0954 6.9004 6.9007 8.7465 8.7503 9.5208 9.5266 11.5949 11.6106 11.8220 11.8551 12.5968 12.6675 13.0355 13.0802 13.1524 13.1620 13.5364 13.5756 14.1504 14.1582 14.2256 14.2299 14.5341 14.5670 14.9352 14.9572 15.1182 15.1564 15.3801 15.3871 15.5134 15.6379 16.0007 16.0632 16.1158 16.2541 16.3676 16.4463 16.4985 16.5392 16.6249 16.6868 17.5075 17.5251 17.7899 17.7963 18.4889 18.5487 18.5604 18.7323 18.8626 18.9210 19.0547 19.2076 19.2836 19.3765 19.9322 19.9450 20.4063 20.4315 20.7248 20.7793 21.2608 21.2992 21.4609 21.5606 21.5983 21.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2997 ( 6481 PWs) bands (ev): -67.5227 -67.5227 -67.5106 -67.5106 -67.5106 -67.5106 -43.5271 -43.5271 -43.5200 -43.5200 -43.5188 -43.5188 -35.9491 -35.9490 -35.9471 -35.9470 -35.9106 -35.9106 -23.9460 -23.9456 -23.8898 -23.8898 -23.7539 -23.7528 -23.7431 -23.7424 -23.7282 -23.7280 -23.7014 -23.7014 -17.8911 -17.8902 -17.8857 -17.8846 -17.8552 -17.8549 -10.3005 -10.2965 -10.2556 -10.2479 -10.2101 -10.2065 -10.1870 -10.1853 -10.1629 -10.1545 -10.0985 -10.0951 7.2370 7.2388 8.9147 8.9233 9.5387 9.5497 11.7677 11.8545 12.0799 12.1135 12.6781 12.7031 12.8424 12.9358 13.3582 13.4437 13.5869 13.5924 14.1511 14.1900 14.3138 14.3646 14.4399 14.4630 14.6541 14.7434 14.8521 14.9262 15.0622 15.2138 15.3864 15.4952 15.6032 15.6937 15.9841 16.0699 16.2316 16.3270 16.5813 16.6365 16.6941 16.8376 17.0997 17.1914 17.7074 17.8288 18.3835 18.5379 18.8431 19.0268 19.1449 19.1525 19.2980 19.4232 19.5442 19.6489 19.7660 19.7867 20.3040 20.4272 20.5883 20.6750 21.1406 21.1627 21.3442 21.3987 21.7626 21.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5994 ( 6472 PWs) bands (ev): -67.5225 -67.5225 -67.5104 -67.5104 -67.5104 -67.5104 -43.5258 -43.5258 -43.5186 -43.5186 -43.5174 -43.5174 -35.9501 -35.9501 -35.9484 -35.9482 -35.9118 -35.9118 -23.9463 -23.9459 -23.8894 -23.8894 -23.7628 -23.7619 -23.7440 -23.7433 -23.7386 -23.7384 -23.7085 -23.7084 -17.8982 -17.8977 -17.8904 -17.8893 -17.8629 -17.8626 -10.3100 -10.3069 -10.2655 -10.2628 -10.2505 -10.2487 -10.2230 -10.2123 -10.1901 -10.1770 -10.0948 -10.0920 8.1098 8.1152 9.2653 9.2710 9.5360 9.5461 11.6295 11.6783 12.4629 12.5151 12.7075 12.8119 13.0178 13.0775 13.2477 13.3560 13.5635 13.6902 13.9293 13.9509 14.1543 14.1879 14.6694 14.7484 14.8887 14.9408 14.9624 15.0529 15.2019 15.2698 15.2976 15.4036 15.4386 15.5092 15.7007 15.8312 15.8959 16.0741 16.4364 16.5526 16.7603 16.8555 16.9524 17.0171 17.1951 17.3306 18.1064 18.1798 18.5148 18.5833 18.7123 18.7830 19.2331 19.2743 20.0323 20.0860 20.2672 20.2959 20.4120 20.5387 20.7675 20.8989 21.0277 21.0821 21.1389 21.2854 21.6242 21.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.8991 ( 6488 PWs) bands (ev): -67.5224 -67.5224 -67.5103 -67.5103 -67.5103 -67.5103 -43.5251 -43.5251 -43.5178 -43.5178 -43.5166 -43.5166 -35.9506 -35.9506 -35.9489 -35.9489 -35.9124 -35.9124 -23.9463 -23.9463 -23.8892 -23.8892 -23.7674 -23.7674 -23.7447 -23.7441 -23.7431 -23.7424 -23.7119 -23.7119 -17.9018 -17.9016 -17.8924 -17.8921 -17.8666 -17.8665 -10.3183 -10.3165 -10.2829 -10.2806 -10.2741 -10.2719 -10.2276 -10.2129 -10.1985 -10.1829 -10.0923 -10.0899 8.8806 8.8810 9.2836 9.2910 9.5235 9.5321 11.4163 11.4211 11.9671 11.9689 12.8347 12.8401 13.2684 13.3038 13.4532 13.4989 13.5332 13.5865 13.7349 13.7793 14.2303 14.3493 14.7031 14.7102 15.0829 15.1506 15.2926 15.2946 15.3322 15.4797 15.5286 15.6105 15.6472 15.7015 15.9367 16.0054 16.1359 16.1834 16.5217 16.6680 16.6973 16.7896 17.0004 17.1849 17.2428 17.2977 17.3131 17.3187 17.5964 17.6763 17.6929 17.7241 19.2391 19.2656 19.9990 20.0814 20.3265 20.4022 20.7870 20.8498 21.0842 21.1538 21.2874 21.3448 21.4419 21.5105 21.8945 21.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6504 PWs) bands (ev): -67.5228 -67.5228 -67.5107 -67.5107 -67.5106 -67.5106 -43.5258 -43.5258 -43.5227 -43.5227 -43.5195 -43.5195 -35.9484 -35.9484 -35.9466 -35.9466 -35.9100 -35.9100 -23.9445 -23.9445 -23.8913 -23.8913 -23.7509 -23.7509 -23.7411 -23.7411 -23.7226 -23.7226 -23.6973 -23.6973 -17.8863 -17.8863 -17.8735 -17.8735 -17.8613 -17.8613 -10.2866 -10.2866 -10.2226 -10.2226 -10.1987 -10.1987 -10.1646 -10.1646 -10.1528 -10.1528 -10.1179 -10.1179 7.5557 7.5557 8.1617 8.1617 9.1979 9.1979 11.3001 11.3001 11.8272 11.8272 12.3059 12.3059 13.2087 13.2087 13.2955 13.2955 13.8740 13.8740 14.1247 14.1247 14.4058 14.4058 14.5759 14.5759 14.8482 14.8482 15.0491 15.0491 15.6300 15.6300 16.0340 16.0340 16.1840 16.1840 16.2961 16.2961 16.3896 16.3896 16.7097 16.7097 17.0149 17.0149 17.1469 17.1469 17.4368 17.4368 18.1364 18.1364 18.5232 18.5232 18.8562 18.8562 19.0651 19.0651 19.7203 19.7203 19.8687 19.8687 20.2514 20.2514 20.7528 20.7528 21.2328 21.2328 21.5818 21.5818 21.7769 21.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2997 ( 6478 PWs) bands (ev): -67.5227 -67.5227 -67.5106 -67.5106 -67.5106 -67.5106 -43.5251 -43.5251 -43.5220 -43.5220 -43.5188 -43.5188 -35.9490 -35.9489 -35.9471 -35.9471 -35.9107 -35.9106 -23.9452 -23.9444 -23.8905 -23.8904 -23.7539 -23.7532 -23.7433 -23.7430 -23.7287 -23.7284 -23.7008 -23.7007 -17.8908 -17.8892 -17.8772 -17.8763 -17.8644 -17.8636 -10.2876 -10.2868 -10.2306 -10.2250 -10.2158 -10.2129 -10.1848 -10.1825 -10.1659 -10.1656 -10.1249 -10.1216 7.7981 7.8064 8.4372 8.4422 9.2731 9.2882 11.4585 11.5420 12.0896 12.1211 12.2995 12.3687 12.7817 12.9414 13.7318 13.8152 13.8778 13.8792 14.0801 14.1511 14.3276 14.3489 14.5345 14.6332 14.7244 14.7604 14.9546 14.9636 15.0121 15.0852 15.7900 15.8034 15.9188 16.0151 16.1375 16.1434 16.2986 16.3435 16.3885 16.4331 16.7185 16.8696 16.9441 17.2173 17.4329 17.6202 18.4463 18.5802 18.6286 18.6777 18.8437 18.8589 19.3855 19.5111 19.6794 19.8473 19.8530 20.0138 20.3151 20.4248 20.6658 20.6914 21.1831 21.1936 21.5988 21.6824 21.8634 21.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5994 ( 6468 PWs) bands (ev): -67.5225 -67.5225 -67.5104 -67.5104 -67.5104 -67.5104 -43.5238 -43.5237 -43.5206 -43.5206 -43.5174 -43.5174 -35.9500 -35.9499 -35.9482 -35.9482 -35.9120 -35.9120 -23.9459 -23.9450 -23.8887 -23.8887 -23.7615 -23.7612 -23.7451 -23.7450 -23.7405 -23.7400 -23.7077 -23.7076 -17.8982 -17.8972 -17.8834 -17.8832 -17.8698 -17.8689 -10.2974 -10.2950 -10.2595 -10.2562 -10.2558 -10.2520 -10.2101 -10.2095 -10.1768 -10.1764 -10.1251 -10.1223 8.4027 8.4227 9.1179 9.1213 9.3904 9.4177 11.1867 11.2410 12.4788 12.4992 12.5373 12.6866 13.0428 13.0431 13.3159 13.3327 13.9125 14.0866 14.1207 14.2263 14.4982 14.5209 14.6030 14.6299 14.8218 14.8848 14.9944 15.0878 15.0881 15.1617 15.4640 15.4869 15.5065 15.6903 15.8649 15.8923 16.0791 16.2189 16.2633 16.3470 16.4396 16.4717 16.8245 16.9489 17.1691 17.3412 17.8011 17.9680 18.5021 18.6267 18.6897 18.8527 19.1304 19.1491 20.0352 20.0487 20.3075 20.5008 20.7744 20.8135 20.9311 20.9916 21.3660 21.3949 21.4826 21.6490 22.2478 22.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8991 ( 6456 PWs) bands (ev): -67.5224 -67.5224 -67.5103 -67.5103 -67.5103 -67.5103 -43.5231 -43.5231 -43.5199 -43.5199 -43.5167 -43.5167 -35.9505 -35.9505 -35.9487 -35.9487 -35.9127 -35.9127 -23.9458 -23.9458 -23.8878 -23.8878 -23.7657 -23.7657 -23.7475 -23.7475 -23.7441 -23.7441 -23.7110 -23.7110 -17.9016 -17.9016 -17.8866 -17.8866 -17.8721 -17.8721 -10.3058 -10.3058 -10.2799 -10.2799 -10.2744 -10.2744 -10.2171 -10.2171 -10.1765 -10.1765 -10.1213 -10.1213 8.8708 8.8708 9.3941 9.3941 9.5945 9.5945 10.8358 10.8358 12.1536 12.1536 12.5154 12.5154 13.4358 13.4358 13.5846 13.5846 14.0130 14.0130 14.1085 14.1085 14.5476 14.5476 14.7632 14.7632 15.1326 15.1326 15.2323 15.2323 15.3015 15.3015 15.3786 15.3786 15.7747 15.7747 15.9212 15.9212 16.1188 16.1188 16.2148 16.2148 16.5581 16.5581 16.7916 16.7916 17.1833 17.1833 17.3598 17.3598 17.6290 17.6290 17.6669 17.6669 19.1841 19.1841 20.2192 20.2192 20.9716 20.9716 21.2085 21.2085 21.3199 21.3199 21.3935 21.3935 21.6666 21.6666 22.3960 22.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6475 PWs) bands (ev): -67.5228 -67.5228 -67.5106 -67.5106 -67.5106 -67.5106 -43.5258 -43.5258 -43.5227 -43.5227 -43.5195 -43.5195 -35.9484 -35.9484 -35.9466 -35.9466 -35.9099 -35.9099 -23.9445 -23.9445 -23.8913 -23.8913 -23.7509 -23.7509 -23.7410 -23.7410 -23.7225 -23.7225 -23.6972 -23.6972 -17.8856 -17.8856 -17.8746 -17.8746 -17.8607 -17.8607 -10.2807 -10.2807 -10.2358 -10.2358 -10.1951 -10.1951 -10.1664 -10.1664 -10.1422 -10.1422 -10.1227 -10.1227 7.4635 7.4635 8.4772 8.4772 8.9152 8.9152 11.5124 11.5124 11.7356 11.7356 12.1296 12.1296 13.2327 13.2327 13.5796 13.5796 13.6493 13.6493 14.0713 14.0713 14.5030 14.5030 14.6135 14.6135 14.8416 14.8416 15.3339 15.3339 15.5771 15.5771 15.8145 15.8145 15.9831 15.9831 16.2508 16.2508 16.3648 16.3648 16.6574 16.6574 17.0336 17.0336 17.3622 17.3622 17.8642 17.8642 17.9199 17.9199 18.4414 18.4414 18.8720 18.8720 19.0121 19.0121 19.3941 19.3941 19.7456 19.7456 20.2556 20.2556 21.0271 21.0271 21.3267 21.3267 21.4643 21.4643 21.8623 21.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2997 ( 6460 PWs) bands (ev): -67.5227 -67.5227 -67.5106 -67.5106 -67.5106 -67.5106 -43.5251 -43.5251 -43.5220 -43.5220 -43.5188 -43.5188 -35.9490 -35.9489 -35.9471 -35.9471 -35.9106 -35.9106 -23.9450 -23.9446 -23.8904 -23.8904 -23.7539 -23.7532 -23.7433 -23.7429 -23.7286 -23.7284 -23.7008 -23.7007 -17.8900 -17.8896 -17.8772 -17.8772 -17.8640 -17.8634 -10.2822 -10.2820 -10.2413 -10.2391 -10.2126 -10.2094 -10.1863 -10.1843 -10.1565 -10.1565 -10.1274 -10.1262 7.7312 7.7345 8.6875 8.6936 9.0648 9.0728 11.6367 11.6842 11.9317 11.9331 12.2345 12.2568 12.9496 13.0253 13.7514 13.7775 13.8380 13.8553 14.1315 14.1732 14.3502 14.3925 14.5039 14.6089 14.6310 14.7198 15.1090 15.1581 15.3536 15.4441 15.5153 15.6032 15.6607 15.7424 16.0505 16.1227 16.1650 16.1746 16.4669 16.5790 16.7811 16.8694 17.2033 17.2543 17.4155 17.5830 18.3663 18.4429 18.8092 18.8547 19.0154 19.0199 19.3431 19.3559 19.5369 19.5394 19.8244 19.8837 20.1695 20.3015 20.7324 20.7514 21.4226 21.4257 21.5170 21.6445 21.9699 22.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7220 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5994 ( 6470 PWs) bands (ev): -67.5225 -67.5225 -67.5104 -67.5104 -67.5104 -67.5104 -43.5238 -43.5238 -43.5205 -43.5205 -43.5174 -43.5174 -35.9500 -35.9499 -35.9482 -35.9482 -35.9120 -35.9120 -23.9457 -23.9452 -23.8887 -23.8887 -23.7616 -23.7613 -23.7448 -23.7448 -23.7404 -23.7403 -23.7077 -23.7077 -17.8982 -17.8979 -17.8826 -17.8826 -17.8699 -17.8695 -10.2932 -10.2924 -10.2665 -10.2625 -10.2535 -10.2511 -10.2124 -10.2111 -10.1714 -10.1701 -10.1267 -10.1252 8.3889 8.3983 9.1901 9.1917 9.3550 9.3623 11.2555 11.2733 12.3215 12.3304 12.4168 12.4238 13.2770 13.3307 13.5335 13.6006 13.8451 13.8783 14.1629 14.2279 14.2705 14.3023 14.6601 14.7518 14.8605 14.8822 15.0009 15.2059 15.2268 15.3064 15.4232 15.5112 15.6129 15.7155 15.7407 15.7762 15.9213 15.9577 16.2128 16.2949 16.5795 16.6222 16.8598 16.9170 17.1101 17.2574 17.9186 17.9811 18.5319 18.5907 18.6884 18.7841 19.2075 19.2141 20.0790 20.1152 20.3811 20.4418 20.5116 20.6127 21.0125 21.0357 21.3172 21.3199 21.4279 21.6097 22.1735 22.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8991 ( 6478 PWs) bands (ev): -67.5224 -67.5224 -67.5103 -67.5103 -67.5103 -67.5103 -43.5231 -43.5231 -43.5198 -43.5198 -43.5167 -43.5167 -35.9505 -35.9505 -35.9488 -35.9488 -35.9127 -35.9127 -23.9458 -23.9458 -23.8879 -23.8879 -23.7659 -23.7659 -23.7469 -23.7469 -23.7445 -23.7445 -23.7110 -23.7110 -17.9022 -17.9022 -17.8854 -17.8854 -17.8727 -17.8727 -10.3036 -10.3036 -10.2828 -10.2828 -10.2745 -10.2745 -10.2190 -10.2190 -10.1718 -10.1718 -10.1235 -10.1235 8.8703 8.8703 9.4799 9.4799 9.4950 9.4950 10.8545 10.8545 12.1458 12.1458 12.5410 12.5410 13.5301 13.5301 13.6654 13.6654 13.7754 13.7754 14.0504 14.0504 14.5024 14.5024 14.6428 14.6428 15.2170 15.2170 15.3033 15.3033 15.5257 15.5257 15.5968 15.5968 15.7647 15.7647 15.8135 15.8135 15.9330 15.9330 16.1414 16.1414 16.5793 16.5793 16.7845 16.7845 17.2008 17.2008 17.4160 17.4160 17.6085 17.6085 17.6580 17.6580 19.1572 19.1572 20.3048 20.3048 20.8562 20.8562 21.1610 21.1610 21.3163 21.3163 21.5097 21.5098 21.6780 21.6780 22.1601 22.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.3792 ev ! total energy = -1009.78737875 Ry Harris-Foulkes estimate = -1009.78737874 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.78515449 Ry hartree contribution = 151.96741822 Ry xc contribution = -258.75615135 Ry ewald contribution = -698.21331471 Ry smearing contrib. (-TS) = -0.00017642 Ry convergence has been achieved in 11 iterations Writing output data file HfSiOs.save init_run : 11.61s CPU 22.44s WALL ( 1 calls) electrons : 222.74s CPU 228.25s WALL ( 1 calls) Called by init_run: wfcinit : 5.20s CPU 6.13s WALL ( 1 calls) potinit : 0.36s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 192.05s CPU 195.55s WALL ( 12 calls) sum_band : 23.91s CPU 24.38s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.80s WALL ( 12 calls) v_h : 0.01s CPU 0.05s WALL ( 12 calls) v_xc : 0.18s CPU 0.52s WALL ( 12 calls) newd : 6.85s CPU 7.01s WALL ( 12 calls) mix_rho : 0.23s CPU 1.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.32s WALL ( 400 calls) cegterg : 185.74s CPU 189.03s WALL ( 192 calls) Called by sum_band: sum_band:bec : 3.90s CPU 3.96s WALL ( 192 calls) addusdens : 2.07s CPU 2.08s WALL ( 12 calls) Called by *egterg: h_psi : 79.96s CPU 81.56s WALL ( 806 calls) s_psi : 15.46s CPU 15.58s WALL ( 806 calls) g_psi : 0.12s CPU 0.13s WALL ( 598 calls) cdiaghg : 62.45s CPU 62.51s WALL ( 774 calls) cegterg:over : 13.84s CPU 13.72s WALL ( 598 calls) cegterg:upda : 3.66s CPU 3.71s WALL ( 598 calls) cegterg:last : 2.14s CPU 2.15s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 53.21s CPU 53.74s WALL ( 806 calls) h_psi:vnl : 26.62s CPU 27.63s WALL ( 806 calls) add_vuspsi : 11.41s CPU 11.83s WALL ( 806 calls) General routines calbec : 21.25s CPU 21.80s WALL ( 998 calls) fft : 0.58s CPU 1.68s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 61.34s CPU 61.60s WALL ( 267160 calls) interpolate : 0.30s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 38.15s CPU 38.67s WALL ( 267622 calls) PWSCF : 4m 6.24s CPU 4m44.68s WALL This run was terminated on: 16:40:37 17Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=