Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 7:55 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 142 104 28 7632 4831 700 Max 143 105 29 7635 4851 705 Sum 5129 3769 1041 274793 174173 25341 bravais-lattice index = 14 lattice parameter (alat) = 12.1774 a.u. unit-cell volume = 1805.7728 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 12.177394 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Cr 14.00 51.99610 Cr( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 274793 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 174173 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.62 Mb ( 1228, 140) NL pseudopotentials 3.82 Mb ( 614, 408) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7635) G-vector shells 0.01 Mb ( 1156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.49 Mb ( 1228, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 115.99130, renormalised to 116.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 25.6 secs total energy = -1017.24838089 Ry Harris-Foulkes estimate = -1025.41059926 Ry estimated scf accuracy < 9.67811585 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 4.5 total cpu time spent up to now is 50.7 secs total energy = -1012.39246252 Ry Harris-Foulkes estimate = -1057.74547382 Ry estimated scf accuracy < 223.10082124 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 5.0 total cpu time spent up to now is 75.6 secs total energy = -1023.07228400 Ry Harris-Foulkes estimate = -1025.85630782 Ry estimated scf accuracy < 9.51096372 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.9 secs total energy = -1024.16102526 Ry Harris-Foulkes estimate = -1024.19648769 Ry estimated scf accuracy < 0.54102774 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 3.1 total cpu time spent up to now is 105.2 secs total energy = -1024.19544701 Ry Harris-Foulkes estimate = -1024.29511823 Ry estimated scf accuracy < 1.58766302 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 1.1 total cpu time spent up to now is 117.9 secs total energy = -1024.24586059 Ry Harris-Foulkes estimate = -1024.25501329 Ry estimated scf accuracy < 0.12659283 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.6 total cpu time spent up to now is 130.8 secs total energy = -1024.25099349 Ry Harris-Foulkes estimate = -1024.25391431 Ry estimated scf accuracy < 0.00970403 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-06, avg # of iterations = 5.6 total cpu time spent up to now is 157.0 secs total energy = -1024.25345492 Ry Harris-Foulkes estimate = -1024.25907994 Ry estimated scf accuracy < 0.03365822 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-06, avg # of iterations = 2.0 total cpu time spent up to now is 170.8 secs total energy = -1024.25589541 Ry Harris-Foulkes estimate = -1024.25609717 Ry estimated scf accuracy < 0.00125283 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.4 total cpu time spent up to now is 185.3 secs total energy = -1024.25600423 Ry Harris-Foulkes estimate = -1024.25605513 Ry estimated scf accuracy < 0.00015706 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 4.1 total cpu time spent up to now is 206.0 secs total energy = -1024.25606820 Ry Harris-Foulkes estimate = -1024.25608059 Ry estimated scf accuracy < 0.00006309 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 218.6 secs total energy = -1024.25607081 Ry Harris-Foulkes estimate = -1024.25607244 Ry estimated scf accuracy < 0.00000761 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 2.9 total cpu time spent up to now is 234.3 secs total energy = -1024.25607160 Ry Harris-Foulkes estimate = -1024.25607227 Ry estimated scf accuracy < 0.00000472 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 1.8 total cpu time spent up to now is 247.3 secs total energy = -1024.25607205 Ry Harris-Foulkes estimate = -1024.25607211 Ry estimated scf accuracy < 0.00000048 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 4.1 total cpu time spent up to now is 267.4 secs total energy = -1024.25607220 Ry Harris-Foulkes estimate = -1024.25607223 Ry estimated scf accuracy < 0.00000036 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 280.0 secs total energy = -1024.25607220 Ry Harris-Foulkes estimate = -1024.25607221 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 2.6 total cpu time spent up to now is 294.5 secs total energy = -1024.25607221 Ry Harris-Foulkes estimate = -1024.25607221 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 2.9 total cpu time spent up to now is 310.7 secs total energy = -1024.25607222 Ry Harris-Foulkes estimate = -1024.25607222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 323.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21879 PWs) bands (ev): -61.5881 -61.5881 -61.5880 -61.5880 -61.5879 -61.5879 -61.5874 -61.5874 -33.7176 -33.7176 -33.7158 -33.7158 -33.7156 -33.7156 -33.7074 -33.7074 -32.7522 -32.7522 -32.7509 -32.7509 -32.7498 -32.7498 -32.7496 -32.7496 -32.7436 -32.7436 -32.7432 -32.7432 -32.7357 -32.7357 -32.7356 -32.7356 -1.3103 -1.3103 0.1491 0.1491 0.1516 0.1516 0.1517 0.1517 4.8571 4.8571 4.8991 4.8991 4.8991 4.8991 5.6841 5.6841 5.6841 5.6841 5.7029 5.7029 6.1129 6.1129 6.1679 6.1679 6.1679 6.1679 6.2494 6.2494 6.3711 6.3711 6.3711 6.3711 6.6994 6.6994 6.6994 6.6994 6.9234 6.9234 7.0552 7.0552 7.0552 7.0552 7.1735 7.1735 7.4939 7.4939 7.4971 7.4971 7.4971 7.4971 7.8568 7.8568 7.9063 7.9063 7.9063 7.9063 8.0639 8.0639 8.1125 8.1125 8.1125 8.1125 8.2630 8.2630 8.2767 8.2767 8.2767 8.2767 8.5414 8.5414 8.5414 8.5414 8.7722 8.7722 8.7722 8.7722 8.7842 8.7842 9.1425 9.1425 9.1425 9.1425 9.3676 9.3676 9.4002 9.4002 9.4002 9.4002 9.5113 9.5113 9.5411 9.5411 9.5412 9.5412 10.4414 10.4414 10.4414 10.4414 10.5353 10.5353 10.5353 10.5353 10.5397 10.5397 10.6038 10.6038 10.9265 10.9265 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0002 0.0002 0.0002 0.0002 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 0.2500 ( 21835 PWs) bands (ev): -61.5884 -61.5884 -61.5873 -61.5873 -61.5865 -61.5865 -61.5861 -61.5861 -33.7184 -33.7168 -33.7164 -33.7163 -33.7138 -33.7134 -33.7085 -33.7084 -32.7523 -32.7516 -32.7513 -32.7508 -32.7506 -32.7502 -32.7497 -32.7466 -32.7458 -32.7425 -32.7413 -32.7401 -32.7373 -32.7367 -32.7362 -32.7360 -1.1549 -1.1549 -0.2418 -0.2405 0.2005 0.2009 0.3240 0.3252 4.5802 4.6160 5.0425 5.0453 5.1678 5.2219 5.2792 5.2822 5.4065 5.4607 5.8077 5.8164 6.1056 6.1168 6.1573 6.1804 6.2452 6.2452 6.2802 6.3177 6.3208 6.3752 6.4488 6.4893 6.6564 6.6806 6.7299 6.7761 6.7861 6.8957 6.9982 7.0424 7.0792 7.1118 7.2425 7.3650 7.4855 7.4916 7.5059 7.6417 7.6719 7.7109 7.7444 7.7957 7.7980 7.8758 7.9081 7.9451 7.9845 8.0535 8.0798 8.0886 8.1026 8.1287 8.1691 8.1940 8.2352 8.2696 8.3878 8.4092 8.4393 8.4732 8.5002 8.5190 8.5934 8.6613 8.6635 8.7595 8.8495 8.8908 9.0885 9.1200 9.1754 9.1872 9.2174 9.2269 9.3877 9.3954 9.4065 9.4356 9.4725 9.5154 9.5834 9.6557 9.9183 9.9213 10.0689 10.0902 10.1638 10.1915 10.2390 10.2552 10.2972 10.2974 10.5140 10.5378 10.6395 10.6818 10.9346 10.9411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9993 0.9932 0.9864 0.0005 0.0003 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 21794 PWs) bands (ev): -61.5872 -61.5872 -61.5870 -61.5870 -61.5858 -61.5858 -61.5855 -61.5855 -33.7178 -33.7178 -33.7162 -33.7162 -33.7109 -33.7109 -33.7107 -33.7107 -32.7518 -32.7518 -32.7509 -32.7509 -32.7506 -32.7506 -32.7483 -32.7483 -32.7429 -32.7429 -32.7385 -32.7385 -32.7380 -32.7380 -32.7374 -32.7374 -0.7443 -0.7443 -0.7439 -0.7439 0.3010 0.3010 0.3017 0.3017 4.7340 4.7340 4.7625 4.7625 5.1731 5.1731 5.2071 5.2071 5.6163 5.6163 5.6554 5.6554 6.1421 6.1421 6.1690 6.1690 6.2623 6.2623 6.2756 6.2756 6.3860 6.3860 6.4862 6.4862 6.6407 6.6407 6.7516 6.7516 6.8863 6.8863 6.9466 6.9466 7.0948 7.0948 7.2261 7.2261 7.5669 7.5669 7.5785 7.5785 7.6208 7.6208 7.7530 7.7530 7.8248 7.8248 7.9237 7.9237 8.0243 8.0243 8.0537 8.0537 8.1456 8.1456 8.1953 8.1953 8.3173 8.3173 8.3994 8.3994 8.5173 8.5173 8.6042 8.6042 8.6736 8.6736 8.6903 8.6903 8.9557 8.9557 8.9709 8.9709 9.2247 9.2247 9.2404 9.2404 9.2936 9.2936 9.3480 9.3480 9.4810 9.4810 9.5244 9.5244 9.9455 9.9455 9.9878 9.9878 10.0131 10.0131 10.0411 10.0411 10.5414 10.5414 10.5478 10.5478 10.9262 10.9262 10.9834 10.9834 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.9641 0.9641 0.3499 0.3499 0.0098 0.0098 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 0.2500 0.2500 ( 21813 PWs) bands (ev): -61.5880 -61.5880 -61.5869 -61.5869 -61.5863 -61.5862 -61.5857 -61.5857 -33.7181 -33.7169 -33.7162 -33.7160 -33.7135 -33.7126 -33.7093 -33.7092 -32.7522 -32.7517 -32.7516 -32.7511 -32.7502 -32.7500 -32.7482 -32.7466 -32.7455 -32.7435 -32.7399 -32.7394 -32.7379 -32.7377 -32.7362 -32.7359 -1.0121 -1.0120 -0.3048 -0.3038 0.1096 0.1114 0.3213 0.3231 4.5726 4.5950 4.8154 4.8865 5.0268 5.0538 5.2865 5.3211 5.5808 5.5971 5.8484 5.8926 6.0275 6.0651 6.1106 6.1599 6.1847 6.2029 6.2822 6.3512 6.3964 6.4185 6.5141 6.5571 6.6505 6.6585 6.6691 6.7264 6.7660 6.8335 6.9797 7.0077 7.0783 7.1657 7.2218 7.2934 7.4242 7.5076 7.5981 7.6156 7.6533 7.7297 7.7469 7.7843 7.8057 7.8827 7.9258 7.9637 7.9864 8.0229 8.0472 8.0915 8.1244 8.1764 8.1969 8.2146 8.3159 8.3356 8.3792 8.4053 8.4134 8.4635 8.5001 8.5696 8.6123 8.6451 8.7006 8.7919 8.8398 8.9477 9.0549 9.1033 9.1738 9.2062 9.2434 9.2503 9.3060 9.3397 9.3713 9.3925 9.5608 9.5913 9.6353 9.6494 9.8830 9.8886 10.0223 10.0427 10.1088 10.1397 10.2280 10.2923 10.3363 10.3612 10.4911 10.5238 10.6169 10.6751 10.9182 10.9441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9970 0.9558 0.9288 0.1781 0.0179 0.0018 0.0004 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 0.2500-0.5000 ( 21828 PWs) bands (ev): -61.5878 -61.5878 -61.5876 -61.5876 -61.5865 -61.5865 -61.5862 -61.5862 -33.7174 -33.7173 -33.7161 -33.7160 -33.7116 -33.7114 -33.7111 -33.7109 -32.7521 -32.7520 -32.7516 -32.7514 -32.7496 -32.7495 -32.7478 -32.7477 -32.7438 -32.7436 -32.7405 -32.7404 -32.7374 -32.7373 -32.7369 -32.7367 -0.6501 -0.6501 -0.6498 -0.6498 0.1999 0.1999 0.2011 0.2011 4.7248 4.7248 4.7366 4.7366 4.9333 4.9333 4.9889 4.9889 5.8308 5.8308 5.9425 5.9425 6.0347 6.0348 6.0492 6.0492 6.1888 6.1888 6.2531 6.2531 6.4171 6.4171 6.5379 6.5379 6.6527 6.6527 6.7190 6.7190 6.8358 6.8358 6.9722 6.9722 7.0897 7.0897 7.2737 7.2737 7.4294 7.4294 7.5250 7.5250 7.6575 7.6575 7.7864 7.7864 7.8580 7.8580 7.9211 7.9211 8.0199 8.0199 8.1013 8.1014 8.1422 8.1422 8.2249 8.2249 8.2879 8.2879 8.4325 8.4325 8.5196 8.5196 8.5855 8.5855 8.7661 8.7661 8.8466 8.8467 8.9510 8.9511 9.0173 9.0174 9.1898 9.1899 9.2312 9.2313 9.3049 9.3049 9.3521 9.3521 9.4540 9.4540 9.4856 9.4856 9.8571 9.8571 9.8825 9.8825 10.1973 10.1974 10.2917 10.2917 10.3552 10.3552 10.4086 10.4086 10.8861 10.8861 10.9310 10.9311 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9814 0.9813 0.1899 0.1897 0.0073 0.0073 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 = 0.0000-0.5000-0.5000 ( 21712 PWs) bands (ev): -61.5852 -61.5852 -61.5852 -61.5852 -61.5851 -61.5851 -61.5846 -61.5846 -33.7161 -33.7161 -33.7159 -33.7159 -33.7115 -33.7115 -33.7113 -33.7113 -32.7517 -32.7517 -32.7515 -32.7515 -32.7477 -32.7477 -32.7474 -32.7474 -32.7428 -32.7428 -32.7426 -32.7426 -32.7365 -32.7365 -32.7363 -32.7363 -0.5228 -0.5228 -0.5227 -0.5227 0.0658 0.0658 0.0658 0.0658 4.5113 4.5113 4.5113 4.5113 5.3647 5.3647 5.3647 5.3647 5.4791 5.4791 5.4791 5.4791 6.0886 6.0886 6.0886 6.0886 6.2196 6.2196 6.2197 6.2197 6.4422 6.4422 6.4422 6.4422 6.6903 6.6903 6.6903 6.6903 6.9771 6.9771 6.9771 6.9771 7.1247 7.1247 7.1247 7.1247 7.5015 7.5015 7.5015 7.5015 7.7137 7.7137 7.7138 7.7138 7.9397 7.9397 7.9397 7.9397 8.0407 8.0407 8.0408 8.0408 8.1483 8.1483 8.1483 8.1483 8.4340 8.4340 8.4340 8.4340 8.5870 8.5870 8.5870 8.5870 8.8374 8.8374 8.8374 8.8374 8.9794 8.9794 8.9794 8.9794 9.2240 9.2240 9.2241 9.2241 9.3153 9.3153 9.3154 9.3154 9.5192 9.5192 9.5192 9.5192 9.7126 9.7126 9.7126 9.7126 10.2678 10.2678 10.2678 10.2678 10.4391 10.4391 10.4391 10.4391 11.3503 11.3503 11.3504 11.3504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.9889 0.9889 0.0983 0.0983 0.0979 0.0979 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 0.2500 0.2500 ( 21794 PWs) bands (ev): -61.5871 -61.5871 -61.5866 -61.5865 -61.5864 -61.5864 -61.5856 -61.5856 -33.7176 -33.7165 -33.7162 -33.7153 -33.7136 -33.7123 -33.7100 -33.7098 -32.7526 -32.7520 -32.7511 -32.7505 -32.7500 -32.7496 -32.7472 -32.7472 -32.7445 -32.7444 -32.7396 -32.7395 -32.7389 -32.7378 -32.7366 -32.7354 -0.8804 -0.8802 -0.3076 -0.3074 0.0368 0.0388 0.2699 0.2717 4.4189 4.4273 4.6368 4.6555 5.2701 5.2776 5.3015 5.3817 5.4839 5.5014 5.8154 5.8552 6.0168 6.0278 6.0891 6.1306 6.1409 6.2530 6.2669 6.3417 6.3484 6.3681 6.4721 6.5329 6.5775 6.6146 6.7347 6.7668 6.7869 6.8145 6.8860 6.9952 7.0334 7.1561 7.2449 7.3004 7.3744 7.5784 7.5943 7.6519 7.6989 7.7052 7.7095 7.7687 7.7996 7.8895 7.9051 7.9238 8.0114 8.0563 8.0821 8.1268 8.1869 8.1903 8.2238 8.2936 8.3085 8.3770 8.4569 8.4625 8.4708 8.5002 8.5570 8.5729 8.6300 8.6626 8.7110 8.7348 8.8436 8.8791 9.0489 9.0514 9.1724 9.1804 9.2533 9.2798 9.3161 9.3552 9.3647 9.3926 9.6246 9.6427 9.6543 9.6841 9.7149 9.7154 10.0126 10.0438 10.1394 10.1643 10.3549 10.3683 10.5216 10.5460 10.7781 10.8081 10.8130 10.8282 10.9391 10.9595 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9995 0.9123 0.5975 0.0932 0.0058 0.0029 0.0004 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 0.2500-0.5000 ( 21826 PWs) bands (ev): -61.5875 -61.5875 -61.5873 -61.5873 -61.5868 -61.5868 -61.5864 -61.5864 -33.7169 -33.7168 -33.7157 -33.7156 -33.7122 -33.7120 -33.7115 -33.7113 -32.7527 -32.7526 -32.7509 -32.7507 -32.7494 -32.7493 -32.7473 -32.7471 -32.7442 -32.7439 -32.7406 -32.7405 -32.7387 -32.7385 -32.7360 -32.7359 -0.5582 -0.5582 -0.5571 -0.5571 0.1180 0.1180 0.1194 0.1195 4.4414 4.4415 4.4497 4.4497 5.1932 5.1932 5.2563 5.2563 5.6773 5.6774 5.7465 5.7466 6.0264 6.0265 6.1023 6.1023 6.1494 6.1494 6.2602 6.2602 6.3435 6.3435 6.4133 6.4133 6.6240 6.6240 6.7411 6.7411 6.8539 6.8539 7.0061 7.0061 7.0682 7.0682 7.2417 7.2417 7.4971 7.4971 7.5950 7.5950 7.6338 7.6338 7.7703 7.7703 7.8434 7.8434 7.9075 7.9075 8.0421 8.0422 8.1138 8.1138 8.2064 8.2064 8.2738 8.2738 8.3358 8.3358 8.4664 8.4664 8.5267 8.5267 8.5725 8.5725 8.7877 8.7877 8.8459 8.8460 8.9074 8.9074 9.0043 9.0043 9.1779 9.1779 9.2157 9.2157 9.3326 9.3327 9.3840 9.3840 9.5539 9.5539 9.5793 9.5794 9.7801 9.7802 9.8308 9.8308 10.3732 10.3732 10.4379 10.4379 10.6473 10.6473 10.6892 10.6892 11.1096 11.1097 11.1434 11.1435 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9940 0.9940 0.0297 0.0296 0.0007 0.0007 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 = 0.2500-0.5000-0.5000 ( 21800 PWs) bands (ev): -61.5871 -61.5871 -61.5869 -61.5869 -61.5863 -61.5863 -61.5860 -61.5860 -33.7160 -33.7157 -33.7154 -33.7151 -33.7126 -33.7124 -33.7122 -33.7120 -32.7528 -32.7527 -32.7505 -32.7503 -32.7485 -32.7484 -32.7475 -32.7473 -32.7434 -32.7432 -32.7420 -32.7419 -32.7388 -32.7387 -32.7357 -32.7356 -0.4270 -0.4270 -0.4268 -0.4268 -0.0033 -0.0032 -0.0032 -0.0032 4.3686 4.3686 4.3695 4.3696 5.0666 5.0666 5.0793 5.0793 5.7583 5.7584 5.7825 5.7825 6.0226 6.0226 6.0322 6.0322 6.1706 6.1706 6.1977 6.1977 6.3175 6.3175 6.3700 6.3700 6.6743 6.6744 6.7058 6.7058 6.9907 6.9907 7.0071 7.0071 7.1724 7.1724 7.1997 7.1997 7.5205 7.5206 7.5410 7.5410 7.6614 7.6614 7.6694 7.6694 7.8443 7.8443 7.8991 7.8991 8.1065 8.1065 8.1761 8.1762 8.1903 8.1903 8.2555 8.2555 8.3699 8.3699 8.4149 8.4149 8.5123 8.5123 8.5378 8.5378 8.8675 8.8675 8.8989 8.8990 8.9652 8.9653 8.9690 8.9690 9.2025 9.2026 9.2432 9.2433 9.3436 9.3437 9.3487 9.3487 9.5765 9.5765 9.6028 9.6028 9.6949 9.6949 9.7203 9.7204 10.6748 10.6749 10.6859 10.6859 10.7844 10.7844 10.8037 10.8038 11.5494 11.5494 11.5531 11.5531 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9562 0.9561 0.0134 0.0134 0.0093 0.0093 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 =-0.5000-0.5000-0.5000 ( 21776 PWs) bands (ev): -61.5863 -61.5863 -61.5863 -61.5863 -61.5863 -61.5863 -61.5858 -61.5858 -33.7149 -33.7149 -33.7137 -33.7137 -33.7134 -33.7134 -33.7134 -33.7134 -32.7530 -32.7530 -32.7488 -32.7488 -32.7485 -32.7485 -32.7484 -32.7484 -32.7415 -32.7415 -32.7414 -32.7414 -32.7411 -32.7411 -32.7354 -32.7354 -0.2027 -0.2027 -0.2023 -0.2023 -0.2023 -0.2023 -0.2023 -0.2023 4.5197 4.5197 4.5197 4.5197 4.5197 4.5197 4.5285 4.5285 5.9389 5.9389 5.9979 5.9979 5.9979 5.9979 5.9979 5.9979 6.1675 6.1675 6.2411 6.2411 6.2411 6.2411 6.2411 6.2411 6.8922 6.8922 6.8922 6.8922 6.8922 6.8922 7.0076 7.0076 7.2450 7.2450 7.3736 7.3736 7.3736 7.3736 7.3736 7.3736 7.7278 7.7278 7.7278 7.7278 7.7278 7.7278 7.7979 7.7979 8.2077 8.2077 8.2077 8.2077 8.2077 8.2077 8.2710 8.2710 8.3902 8.3902 8.3902 8.3902 8.3902 8.3902 8.4651 8.4651 8.9353 8.9353 8.9353 8.9353 8.9354 8.9354 8.9389 8.9389 9.2250 9.2250 9.3176 9.3176 9.3176 9.3176 9.3176 9.3176 9.6493 9.6493 9.6493 9.6493 9.6493 9.6493 9.7064 9.7064 11.3885 11.3885 11.3886 11.3886 11.3886 11.3886 11.4106 11.4106 11.5285 11.5285 11.5678 11.5678 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.9882 0.0848 0.0848 0.0846 0.0846 0.0843 0.0843 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 = 0.2500-0.0000-0.2500 ( 21813 PWs) bands (ev): -61.5881 -61.5881 -61.5867 -61.5867 -61.5861 -61.5860 -61.5859 -61.5859 -33.7182 -33.7170 -33.7160 -33.7158 -33.7135 -33.7127 -33.7093 -33.7091 -32.7521 -32.7518 -32.7516 -32.7510 -32.7504 -32.7500 -32.7480 -32.7466 -32.7454 -32.7437 -32.7398 -32.7393 -32.7381 -32.7379 -32.7361 -32.7359 -1.0121 -1.0120 -0.3048 -0.3038 0.1096 0.1114 0.3213 0.3231 4.5726 4.5950 4.8154 4.8865 5.0268 5.0538 5.2865 5.3211 5.5808 5.5971 5.8484 5.8926 6.0274 6.0651 6.1106 6.1599 6.1847 6.2029 6.2822 6.3512 6.3964 6.4185 6.5141 6.5571 6.6505 6.6585 6.6691 6.7263 6.7660 6.8335 6.9797 7.0077 7.0783 7.1657 7.2218 7.2934 7.4242 7.5076 7.5981 7.6157 7.6533 7.7297 7.7469 7.7843 7.8057 7.8827 7.9258 7.9637 7.9864 8.0229 8.0473 8.0915 8.1244 8.1764 8.1969 8.2146 8.3158 8.3356 8.3792 8.4053 8.4134 8.4635 8.5001 8.5696 8.6123 8.6451 8.7006 8.7919 8.8398 8.9477 9.0549 9.1033 9.1738 9.2062 9.2434 9.2502 9.3060 9.3397 9.3713 9.3925 9.5608 9.5913 9.6354 9.6494 9.8830 9.8886 10.0223 10.0427 10.1088 10.1397 10.2280 10.2923 10.3363 10.3612 10.4911 10.5238 10.6170 10.6751 10.9182 10.9441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9970 0.9557 0.9288 0.1778 0.0179 0.0018 0.0004 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 = 0.2500-0.0000 0.5000 ( 21828 PWs) bands (ev): -61.5874 -61.5874 -61.5873 -61.5873 -61.5869 -61.5868 -61.5865 -61.5865 -33.7174 -33.7173 -33.7162 -33.7161 -33.7116 -33.7114 -33.7111 -33.7109 -32.7521 -32.7520 -32.7518 -32.7516 -32.7496 -32.7493 -32.7479 -32.7478 -32.7438 -32.7436 -32.7404 -32.7403 -32.7376 -32.7375 -32.7367 -32.7365 -0.6507 -0.6507 -0.6493 -0.6493 0.1999 0.1999 0.2015 0.2015 4.5775 4.5775 4.5980 4.5980 5.2719 5.2719 5.3361 5.3361 5.5831 5.5831 5.6342 5.6342 6.0822 6.0823 6.1493 6.1494 6.2161 6.2161 6.2859 6.2859 6.3834 6.3835 6.4505 6.4505 6.6545 6.6545 6.7528 6.7528 6.8603 6.8603 6.9052 6.9052 7.0548 7.0548 7.2209 7.2209 7.5022 7.5022 7.5798 7.5798 7.6646 7.6646 7.8210 7.8210 7.8681 7.8681 7.9172 7.9172 7.9652 7.9652 8.0854 8.0854 8.1510 8.1510 8.2320 8.2320 8.3460 8.3460 8.4024 8.4024 8.4908 8.4908 8.6488 8.6488 8.7191 8.7191 8.7862 8.7862 8.9207 8.9207 9.0046 9.0046 9.2187 9.2188 9.2345 9.2345 9.3218 9.3219 9.3563 9.3563 9.5279 9.5280 9.5737 9.5737 9.8114 9.8115 9.8676 9.8677 10.2929 10.2930 10.3245 10.3245 10.4737 10.4737 10.5107 10.5107 10.6675 10.6675 10.6940 10.6941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.9764 0.9764 0.0633 0.0632 0.0054 0.0053 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 = 0.2500-0.2500-0.2500 ( 21794 PWs) bands (ev): -61.5872 -61.5872 -61.5865 -61.5865 -61.5862 -61.5861 -61.5858 -61.5857 -33.7177 -33.7166 -33.7159 -33.7150 -33.7137 -33.7125 -33.7100 -33.7097 -32.7525 -32.7521 -32.7512 -32.7503 -32.7502 -32.7496 -32.7472 -32.7471 -32.7445 -32.7443 -32.7398 -32.7395 -32.7385 -32.7380 -32.7367 -32.7354 -0.8804 -0.8802 -0.3076 -0.3074 0.0368 0.0387 0.2699 0.2718 4.4189 4.4273 4.6368 4.6555 5.2701 5.2776 5.3015 5.3817 5.4839 5.5014 5.8154 5.8552 6.0168 6.0278 6.0891 6.1306 6.1409 6.2530 6.2669 6.3417 6.3484 6.3682 6.4720 6.5329 6.5775 6.6146 6.7347 6.7668 6.7869 6.8145 6.8860 6.9952 7.0334 7.1561 7.2449 7.3004 7.3744 7.5784 7.5943 7.6519 7.6989 7.7052 7.7095 7.7687 7.7996 7.8895 7.9051 7.9238 8.0114 8.0563 8.0821 8.1268 8.1869 8.1903 8.2238 8.2936 8.3085 8.3770 8.4569 8.4625 8.4708 8.5002 8.5570 8.5729 8.6300 8.6626 8.7110 8.7348 8.8436 8.8790 9.0489 9.0514 9.1724 9.1804 9.2533 9.2798 9.3162 9.3552 9.3647 9.3926 9.6246 9.6428 9.6543 9.6842 9.7149 9.7154 10.0126 10.0438 10.1394 10.1643 10.3549 10.3683 10.5217 10.5461 10.7781 10.8081 10.8130 10.8282 10.9391 10.9596 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9995 0.9126 0.5972 0.0931 0.0058 0.0029 0.0004 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 = 0.2500-0.2500 0.5000 ( 21826 PWs) bands (ev): -61.5875 -61.5875 -61.5873 -61.5873 -61.5868 -61.5868 -61.5864 -61.5864 -33.7169 -33.7167 -33.7157 -33.7156 -33.7121 -33.7120 -33.7115 -33.7113 -32.7527 -32.7526 -32.7509 -32.7507 -32.7495 -32.7494 -32.7473 -32.7471 -32.7441 -32.7440 -32.7405 -32.7405 -32.7387 -32.7386 -32.7360 -32.7360 -0.5582 -0.5582 -0.5571 -0.5571 0.1180 0.1180 0.1194 0.1195 4.4414 4.4415 4.4497 4.4497 5.1932 5.1932 5.2563 5.2563 5.6773 5.6774 5.7465 5.7466 6.0264 6.0264 6.1023 6.1023 6.1494 6.1494 6.2602 6.2602 6.3435 6.3436 6.4133 6.4133 6.6239 6.6240 6.7411 6.7411 6.8539 6.8539 7.0061 7.0061 7.0682 7.0682 7.2417 7.2417 7.4971 7.4971 7.5950 7.5950 7.6338 7.6338 7.7703 7.7703 7.8434 7.8434 7.9075 7.9075 8.0421 8.0422 8.1138 8.1138 8.2064 8.2064 8.2738 8.2738 8.3358 8.3359 8.4664 8.4664 8.5267 8.5267 8.5725 8.5725 8.7877 8.7877 8.8459 8.8459 8.9074 8.9074 9.0043 9.0043 9.1779 9.1779 9.2157 9.2157 9.3326 9.3327 9.3840 9.3840 9.5539 9.5539 9.5793 9.5794 9.7801 9.7802 9.8308 9.8308 10.3732 10.3732 10.4379 10.4379 10.6473 10.6473 10.6892 10.6892 11.1097 11.1097 11.1434 11.1435 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9940 0.9940 0.0297 0.0296 0.0007 0.0007 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 the Fermi energy is 9.2852 ev ! total energy = -1024.25607222 Ry Harris-Foulkes estimate = -1024.25607222 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -446.03518954 Ry hartree contribution = 283.99344039 Ry xc contribution = -222.61086017 Ry ewald contribution = -639.60257570 Ry smearing contrib. (-TS) = -0.00088720 Ry convergence has been achieved in 19 iterations Writing output data file CrSbPt.save init_run : 11.18s CPU 6.97s WALL ( 1 calls) electrons : 459.17s CPU 314.74s WALL ( 1 calls) Called by init_run: wfcinit : 9.22s CPU 5.80s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 355.13s CPU 258.89s WALL ( 19 calls) sum_band : 84.85s CPU 45.19s WALL ( 19 calls) v_of_rho : 0.96s CPU 0.51s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.93s CPU 0.49s WALL ( 20 calls) newd : 17.06s CPU 9.36s WALL ( 20 calls) mix_rho : 1.25s CPU 0.68s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.68s CPU 1.41s WALL ( 546 calls) cegterg : 316.36s CPU 238.80s WALL ( 266 calls) Called by sum_band: sum_band:bec : 8.55s CPU 4.33s WALL ( 266 calls) addusdens : 9.14s CPU 6.05s WALL ( 19 calls) Called by *egterg: h_psi : 209.86s CPU 137.36s WALL ( 1029 calls) s_psi : 22.34s CPU 19.18s WALL ( 1029 calls) g_psi : 0.49s CPU 0.50s WALL ( 749 calls) cdiaghg : 36.12s CPU 36.45s WALL ( 1015 calls) cegterg:over : 15.11s CPU 15.13s WALL ( 749 calls) cegterg:upda : 13.98s CPU 13.98s WALL ( 749 calls) cegterg:last : 5.15s CPU 5.12s WALL ( 267 calls) cdiaghg:chol : 2.36s CPU 2.33s WALL ( 1015 calls) cdiaghg:inve : 1.55s CPU 1.69s WALL ( 1015 calls) cdiaghg:para : 3.05s CPU 3.17s WALL ( 2030 calls) Called by h_psi: h_psi:vloc : 152.00s CPU 92.79s WALL ( 1029 calls) h_psi:vnl : 55.94s CPU 43.18s WALL ( 1029 calls) add_vuspsi : 27.36s CPU 21.61s WALL ( 1029 calls) General routines calbec : 48.26s CPU 31.58s WALL ( 1295 calls) fft : 2.03s CPU 1.06s WALL ( 604 calls) ffts : 0.34s CPU 0.17s WALL ( 156 calls) fftw : 178.09s CPU 104.04s WALL ( 463596 calls) interpolate : 0.63s CPU 0.33s WALL ( 156 calls) Parallel routines fft_scatter : 74.35s CPU 48.34s WALL ( 464356 calls) PWSCF : 7m58.62s CPU 5m34.15s WALL This run was terminated on: 18:13:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=