Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 203 203 53 17977 17977 2422 Max 204 204 54 17983 17983 2426 Sum 7327 7327 1919 647285 647285 87259 bravais-lattice index = 14 lattice parameter (alat) = 13.7100 a.u. unit-cell volume = 4583.6708 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.709962 celldm(2)= 1.258718 celldm(3)= 1.563060 celldm(4)= 0.246153 celldm(5)= 0.223080 celldm(6)= 0.329361 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.414573 1.188487 0.000000 ) a(3) = ( 0.348687 0.285858 1.496616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.348824 -0.166357 ) b(2) = ( 0.000000 0.841406 -0.160711 ) b(3) = ( 0.000000 0.000000 0.668174 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2227247), wk = 0.0740741 k( 3) = ( 0.0000000 0.2804687 -0.0535703), wk = 0.0740741 k( 4) = ( 0.0000000 0.2804687 0.1691544), wk = 0.0740741 k( 5) = ( 0.0000000 0.2804687 -0.2762951), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1162747 -0.0554525), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1162747 0.1672722), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1162747 -0.2781772), wk = 0.0740741 k( 9) = ( 0.3333333 0.1641940 -0.1090228), wk = 0.0740741 k( 10) = ( 0.3333333 0.1641940 0.1137019), wk = 0.0740741 k( 11) = ( 0.3333333 0.1641940 -0.3317476), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3967434 -0.0018821), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3967434 0.2208426), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3967434 -0.2246069), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 647285 G-vectors FFT dimensions: ( 90, 120, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.43 Mb ( 4546, 136) NL pseudopotentials 19.98 Mb ( 2273, 576) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.14 Mb ( 17983) G-vector shells 0.13 Mb ( 17626) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 37.74 Mb ( 4546, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 2.39 Mb ( 576, 2, 136) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 113.96553, renormalised to 114.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 28.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 4.2 total cpu time spent up to now is 141.8 secs total energy = -503.07809625 Ry Harris-Foulkes estimate = -503.28886321 Ry estimated scf accuracy < 0.39051330 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 5.0 total cpu time spent up to now is 207.9 secs total energy = -503.11580509 Ry Harris-Foulkes estimate = -503.24804709 Ry estimated scf accuracy < 0.23058636 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 3.3 total cpu time spent up to now is 267.0 secs total energy = -503.17236375 Ry Harris-Foulkes estimate = -503.20084810 Ry estimated scf accuracy < 0.05942045 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-05, avg # of iterations = 5.4 total cpu time spent up to now is 331.3 secs total energy = -503.18183017 Ry Harris-Foulkes estimate = -503.19906886 Ry estimated scf accuracy < 0.05077143 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 3.8 total cpu time spent up to now is 387.7 secs total energy = -503.18969493 Ry Harris-Foulkes estimate = -503.19006705 Ry estimated scf accuracy < 0.00076422 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 6.0 total cpu time spent up to now is 464.5 secs total energy = -503.19001335 Ry Harris-Foulkes estimate = -503.19022357 Ry estimated scf accuracy < 0.00055425 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 518.5 secs total energy = -503.19011311 Ry Harris-Foulkes estimate = -503.19011960 Ry estimated scf accuracy < 0.00002228 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.4 total cpu time spent up to now is 573.9 secs total energy = -503.19011787 Ry Harris-Foulkes estimate = -503.19011889 Ry estimated scf accuracy < 0.00000222 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 633.9 secs total energy = -503.19011856 Ry Harris-Foulkes estimate = -503.19011886 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 688.8 secs total energy = -503.19011872 Ry Harris-Foulkes estimate = -503.19011879 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 742.6 secs total energy = -503.19011876 Ry Harris-Foulkes estimate = -503.19011876 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 801.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 80895 PWs) bands (ev): -41.8498 -41.8498 -41.8498 -41.8498 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.4859 -8.4859 -7.8512 -7.8512 -7.5415 -7.5415 -7.5353 -7.5353 -7.0752 -7.0752 -6.7535 -6.7535 -6.4684 -6.4684 -6.2562 -6.2562 -6.1743 -6.1743 -6.1049 -6.1049 -6.0682 -6.0682 -5.9982 -5.9982 -4.3686 -4.3686 -4.3127 -4.3127 -4.0115 -4.0115 -2.7445 -2.7445 -2.5648 -2.5648 -2.1163 -2.1163 -0.2073 -0.2073 -0.1173 -0.1173 0.0245 0.0245 0.0521 0.0521 0.3539 0.3539 0.6959 0.6959 0.8538 0.8538 0.9450 0.9450 1.2049 1.2049 1.2910 1.2910 1.4660 1.4660 1.5045 1.5045 1.6286 1.6286 1.7921 1.7921 1.8297 1.8297 1.9353 1.9353 2.0322 2.0322 2.1134 2.1134 2.2920 2.2920 2.4938 2.4938 2.4980 2.4980 2.7938 2.7938 2.9532 2.9532 3.0233 3.0233 3.0835 3.0835 3.1494 3.1494 3.2187 3.2187 3.2693 3.2693 3.4371 3.4371 3.7716 3.7716 3.7743 3.7743 4.2596 4.2596 4.3192 4.3192 5.2849 5.2849 5.7148 5.7148 5.7416 5.7416 6.0111 6.0111 6.1863 6.1863 6.3479 6.3479 6.7512 6.7512 6.7964 6.7964 6.9943 6.9943 7.3126 7.3126 7.4339 7.4339 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 0.0000 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 0.2227 ( 80893 PWs) bands (ev): -41.8498 -41.8498 -41.8497 -41.8497 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.4007 -8.4007 -8.1226 -8.1226 -7.5474 -7.5474 -7.2260 -7.2260 -7.0647 -7.0647 -6.6969 -6.6969 -6.6659 -6.6659 -6.2083 -6.2083 -6.1640 -6.1640 -6.1405 -6.1405 -6.0736 -6.0736 -6.0204 -6.0204 -4.5273 -4.5273 -4.1503 -4.1503 -3.9773 -3.9773 -2.7961 -2.7961 -2.4476 -2.4476 -2.2285 -2.2285 -0.2356 -0.2356 0.0303 0.0303 0.0897 0.0897 0.2668 0.2668 0.4272 0.4272 0.5324 0.5324 0.6455 0.6455 0.8081 0.8081 1.0644 1.0644 1.1599 1.1599 1.3232 1.3232 1.4714 1.4714 1.6457 1.6457 1.8202 1.8202 1.9063 1.9063 1.9829 1.9829 2.1018 2.1018 2.2195 2.2195 2.4793 2.4793 2.5964 2.5964 2.7214 2.7214 2.8571 2.8571 2.9091 2.9091 2.9966 2.9966 3.0507 3.0507 3.1622 3.1622 3.2344 3.2344 3.4037 3.4037 3.5095 3.5095 3.6048 3.6048 3.7444 3.7444 3.9539 3.9539 4.0516 4.0516 5.2968 5.2968 5.6025 5.6025 5.9253 5.9253 5.9962 5.9962 6.1919 6.1919 6.4987 6.4987 6.7162 6.7162 6.7506 6.7506 6.9705 6.9705 7.0793 7.0793 7.4536 7.4536 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 0.0000 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 0.2805-0.0536 ( 80916 PWs) bands (ev): -41.8498 -41.8498 -41.8498 -41.8498 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3731 -8.3731 -8.0680 -8.0680 -7.6423 -7.6423 -7.2776 -7.2776 -7.1188 -7.1188 -6.7531 -6.7531 -6.5761 -6.5761 -6.2068 -6.2068 -6.1758 -6.1758 -6.1047 -6.1047 -6.0441 -6.0441 -5.9986 -5.9986 -4.5082 -4.5082 -4.0483 -4.0483 -3.9041 -3.9041 -2.8848 -2.8848 -2.4998 -2.4998 -2.2986 -2.2986 -0.1025 -0.1025 0.0275 0.0275 0.0951 0.0951 0.1377 0.1377 0.2681 0.2681 0.5639 0.5639 0.6867 0.6867 0.7748 0.7748 0.9978 0.9978 1.1751 1.1751 1.3961 1.3961 1.5441 1.5441 1.6590 1.6590 1.7307 1.7307 1.8921 1.8921 1.9934 1.9934 2.1083 2.1083 2.2099 2.2099 2.3603 2.3603 2.5010 2.5010 2.6091 2.6091 2.7100 2.7100 2.8373 2.8373 2.9732 2.9732 3.0807 3.0807 3.2433 3.2433 3.4243 3.4243 3.4776 3.4776 3.6106 3.6106 3.7548 3.7548 3.8736 3.8736 3.9862 3.9862 4.0599 4.0599 5.1426 5.1426 5.5725 5.5725 5.8954 5.8954 6.0611 6.0611 6.2562 6.2562 6.6509 6.6509 6.7704 6.7704 6.9890 6.9890 7.0904 7.0904 7.2244 7.2244 7.4036 7.4036 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 0.0000 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 0.2805 0.1692 ( 80905 PWs) bands (ev): -41.8498 -41.8498 -41.8497 -41.8497 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.4086 -8.4086 -7.8985 -7.8985 -7.6698 -7.6698 -7.5771 -7.5771 -7.0248 -7.0248 -6.6599 -6.6599 -6.4563 -6.4563 -6.2433 -6.2433 -6.1727 -6.1727 -6.1198 -6.1198 -6.0735 -6.0735 -6.0097 -6.0097 -4.3941 -4.3941 -4.3550 -4.3550 -3.7636 -3.7636 -2.7781 -2.7781 -2.5737 -2.5737 -2.3229 -2.3229 -0.1618 -0.1618 -0.0727 -0.0727 0.0772 0.0772 0.1363 0.1363 0.2803 0.2803 0.6144 0.6144 0.8087 0.8087 0.9461 0.9461 1.1516 1.1516 1.2412 1.2412 1.3346 1.3346 1.5015 1.5015 1.6492 1.6492 1.8056 1.8056 1.8674 1.8674 1.9468 1.9468 2.0657 2.0657 2.1680 2.1680 2.2587 2.2587 2.4391 2.4391 2.5654 2.5654 2.6073 2.6073 2.8663 2.8663 3.0483 3.0483 3.1095 3.1095 3.1891 3.1891 3.3366 3.3366 3.3774 3.3774 3.5475 3.5475 3.6873 3.6873 4.0274 4.0274 4.1760 4.1760 4.2763 4.2763 4.8656 4.8656 5.5486 5.5486 5.8320 5.8320 6.0770 6.0770 6.2855 6.2855 6.5772 6.5772 6.7803 6.7803 6.9075 6.9075 7.0176 7.0176 7.3143 7.3143 7.4946 7.4946 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 0.0000 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 0.2805-0.2763 ( 80922 PWs) bands (ev): -41.8498 -41.8498 -41.8497 -41.8497 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3139 -8.3139 -8.1509 -8.1509 -7.6729 -7.6729 -7.2653 -7.2653 -7.0703 -7.0703 -6.6967 -6.6967 -6.5890 -6.5890 -6.2144 -6.2144 -6.1438 -6.1438 -6.1230 -6.1230 -6.0535 -6.0535 -6.0402 -6.0402 -4.5206 -4.5206 -4.1879 -4.1879 -3.7508 -3.7508 -2.8603 -2.8603 -2.4505 -2.4505 -2.3962 -2.3962 -0.1629 -0.1629 0.0218 0.0218 0.1397 0.1397 0.1830 0.1830 0.3604 0.3604 0.5822 0.5822 0.6806 0.6806 0.7361 0.7361 0.9694 0.9694 1.1649 1.1649 1.4362 1.4362 1.5320 1.5320 1.6175 1.6175 1.7418 1.7418 1.8353 1.8353 1.9303 1.9303 2.0596 2.0596 2.1842 2.1842 2.4526 2.4526 2.5509 2.5509 2.6843 2.6843 2.8000 2.8000 2.8851 2.8851 3.0110 3.0110 3.0468 3.0468 3.2232 3.2232 3.3639 3.3639 3.4560 3.4560 3.6079 3.6079 3.7156 3.7156 3.8758 3.8758 3.9683 3.9683 4.0096 4.0096 5.1664 5.1664 5.2947 5.2947 5.9632 5.9632 6.0895 6.0895 6.2655 6.2655 6.7365 6.7365 6.7879 6.7879 7.0171 7.0171 7.1091 7.1091 7.2270 7.2270 7.3254 7.3254 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 0.0000 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 = 0.3333-0.1163-0.0555 ( 80928 PWs) bands (ev): -41.8498 -41.8498 -41.8498 -41.8498 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3942 -8.3942 -7.8269 -7.8269 -7.5651 -7.5651 -7.4914 -7.4914 -7.0200 -7.0200 -6.6726 -6.6726 -6.5574 -6.5574 -6.3790 -6.3790 -6.3070 -6.3070 -6.2504 -6.2504 -6.1602 -6.1602 -6.0974 -6.0974 -4.3436 -4.3436 -4.2736 -4.2736 -3.6194 -3.6194 -2.8192 -2.8192 -2.3739 -2.3739 -2.1246 -2.1246 -0.2405 -0.2405 0.0622 0.0622 0.1901 0.1901 0.3668 0.3668 0.4168 0.4168 0.5814 0.5814 0.7364 0.7364 0.8183 0.8183 1.1121 1.1121 1.2738 1.2738 1.3674 1.3674 1.4918 1.4918 1.6008 1.6008 1.7024 1.7024 1.9901 1.9901 2.0538 2.0538 2.1578 2.1578 2.2239 2.2239 2.3376 2.3376 2.4476 2.4476 2.5493 2.5493 2.6453 2.6453 2.7823 2.7823 2.9086 2.9086 2.9539 2.9539 3.1720 3.1720 3.3184 3.3184 3.3913 3.3913 3.4289 3.4289 3.8451 3.8451 3.9947 3.9947 4.0652 4.0652 4.1428 4.1428 5.1892 5.1892 5.4352 5.4352 5.5395 5.5395 5.7435 5.7435 5.9905 5.9905 6.2854 6.2854 6.5330 6.5330 6.7357 6.7357 7.1046 7.1046 7.3008 7.3008 7.3484 7.3484 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 0.0000 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 = 0.3333-0.1163 0.1673 ( 80938 PWs) bands (ev): -41.8498 -41.8498 -41.8498 -41.8498 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3251 -8.3251 -8.0466 -8.0466 -7.5522 -7.5522 -7.2324 -7.2324 -7.0810 -7.0810 -6.6763 -6.6763 -6.5696 -6.5696 -6.3793 -6.3793 -6.3368 -6.3368 -6.2769 -6.2769 -6.1702 -6.1702 -6.0793 -6.0793 -4.5673 -4.5673 -3.9258 -3.9258 -3.7198 -3.7198 -2.8575 -2.8575 -2.3708 -2.3708 -2.1081 -2.1081 -0.0854 -0.0854 0.0559 0.0559 0.1663 0.1663 0.3254 0.3254 0.4567 0.4567 0.5036 0.5036 0.6312 0.6312 0.8140 0.8140 1.0372 1.0372 1.2629 1.2629 1.3756 1.3756 1.4819 1.4819 1.6372 1.6372 1.8247 1.8247 1.9464 1.9464 2.0787 2.0787 2.2095 2.2095 2.3096 2.3096 2.3425 2.3425 2.4296 2.4296 2.5289 2.5289 2.5981 2.5981 2.7039 2.7039 2.7835 2.7835 3.0512 3.0512 3.1746 3.1746 3.2534 3.2534 3.4870 3.4870 3.5729 3.5729 3.7700 3.7700 3.9053 3.9053 3.9753 3.9753 4.0586 4.0586 5.4900 5.4900 5.5754 5.5754 5.6670 5.6670 5.8636 5.8636 5.9897 5.9897 6.2803 6.2803 6.4999 6.4999 6.6901 6.6901 6.9232 6.9232 7.1664 7.1664 7.3240 7.3240 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 0.0000 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 = 0.3333-0.1163-0.2782 ( 80853 PWs) bands (ev): -41.8498 -41.8498 -41.8497 -41.8497 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3061 -8.3061 -8.0745 -8.0745 -7.5635 -7.5635 -7.2435 -7.2435 -7.0442 -7.0442 -6.6437 -6.6437 -6.5722 -6.5722 -6.3887 -6.3887 -6.3399 -6.3399 -6.2834 -6.2834 -6.1505 -6.1505 -6.1142 -6.1142 -4.5816 -4.5816 -3.9847 -3.9847 -3.6366 -3.6366 -2.8391 -2.8391 -2.4080 -2.4080 -2.0987 -2.0987 -0.1933 -0.1933 0.0506 0.0506 0.1701 0.1701 0.3049 0.3049 0.4690 0.4690 0.6704 0.6704 0.7537 0.7537 0.8400 0.8400 1.0009 1.0009 1.2027 1.2027 1.3485 1.3485 1.4936 1.4936 1.5930 1.5930 1.7201 1.7201 1.9133 1.9133 2.0506 2.0506 2.2038 2.2038 2.2687 2.2687 2.3375 2.3375 2.4079 2.4079 2.5351 2.5351 2.6709 2.6709 2.7818 2.7818 2.9503 2.9503 3.0904 3.0904 3.1846 3.1846 3.2776 3.2776 3.4609 3.4609 3.5297 3.5297 3.7173 3.7173 3.8616 3.8616 3.9980 3.9980 4.0539 4.0539 5.3204 5.3204 5.3725 5.3725 5.6841 5.6841 5.8650 5.8650 6.0760 6.0760 6.2659 6.2659 6.5001 6.5001 6.7319 6.7319 6.9019 6.9019 7.1120 7.1120 7.3092 7.3092 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 0.0000 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 = 0.3333 0.1642-0.1090 ( 80951 PWs) bands (ev): -41.8498 -41.8498 -41.8498 -41.8498 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3426 -8.3426 -8.0362 -8.0362 -7.5191 -7.5191 -7.2147 -7.2147 -7.0392 -7.0392 -6.7137 -6.7137 -6.6559 -6.6559 -6.3903 -6.3903 -6.3756 -6.3756 -6.2488 -6.2488 -6.1334 -6.1334 -6.0835 -6.0835 -4.5482 -4.5482 -3.9044 -3.9044 -3.7094 -3.7094 -2.9373 -2.9373 -2.4504 -2.4504 -1.9745 -1.9745 -0.0910 -0.0910 0.1456 0.1456 0.2762 0.2762 0.3758 0.3758 0.4891 0.4891 0.6251 0.6251 0.8678 0.8678 0.9464 0.9464 1.0203 1.0203 1.1507 1.1507 1.2500 1.2500 1.4798 1.4798 1.5458 1.5458 1.6468 1.6468 1.7754 1.7754 1.9383 1.9383 2.0567 2.0567 2.1845 2.1845 2.3167 2.3167 2.4493 2.4493 2.5482 2.5482 2.7010 2.7010 2.8230 2.8230 2.9087 2.9087 3.0504 3.0504 3.1226 3.1226 3.2608 3.2608 3.3670 3.3670 3.4698 3.4698 3.6499 3.6499 3.8567 3.8567 3.9202 3.9202 4.0148 4.0148 4.9341 4.9341 5.3264 5.3264 5.5637 5.5637 5.9812 5.9812 6.1329 6.1329 6.3247 6.3247 6.7551 6.7551 7.0709 7.0709 7.2277 7.2277 7.3828 7.3828 7.5328 7.5328 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 0.0000 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 = 0.3333 0.1642 0.1137 ( 80955 PWs) bands (ev): -41.8498 -41.8498 -41.8498 -41.8498 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3929 -8.3929 -7.8544 -7.8544 -7.5238 -7.5238 -7.4845 -7.4845 -7.0038 -7.0038 -6.7340 -6.7340 -6.5429 -6.5429 -6.3641 -6.3641 -6.3110 -6.3110 -6.2493 -6.2493 -6.1718 -6.1718 -6.0974 -6.0974 -4.3491 -4.3491 -4.2807 -4.2807 -3.6072 -3.6072 -2.8708 -2.8708 -2.4161 -2.4161 -2.0555 -2.0555 -0.0360 -0.0360 0.1211 0.1211 0.2754 0.2754 0.4066 0.4066 0.4443 0.4443 0.5974 0.5974 0.7331 0.7331 1.0116 1.0116 1.1439 1.1439 1.2225 1.2225 1.3208 1.3208 1.4429 1.4429 1.5431 1.5431 1.7162 1.7162 1.8298 1.8298 1.9743 1.9743 2.1001 2.1001 2.2243 2.2243 2.3368 2.3368 2.3773 2.3773 2.4303 2.4303 2.5589 2.5589 2.6833 2.6833 2.7798 2.7798 2.9861 2.9861 3.0801 3.0801 3.2227 3.2227 3.3921 3.3921 3.5696 3.5696 3.6853 3.6853 3.8524 3.8524 4.0065 4.0065 4.1537 4.1537 5.1131 5.1131 5.4589 5.4589 5.6088 5.6088 5.8979 5.8979 5.9872 5.9872 6.2975 6.2975 6.5524 6.5524 6.9597 6.9597 7.2399 7.2399 7.3911 7.3911 7.4871 7.4871 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 0.0000 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 = 0.3333 0.1642-0.3317 ( 80938 PWs) bands (ev): -41.8498 -41.8498 -41.8498 -41.8498 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3025 -8.3025 -8.0992 -8.0992 -7.5291 -7.5291 -7.1868 -7.1868 -7.0251 -7.0251 -6.7166 -6.7166 -6.6585 -6.6585 -6.3978 -6.3978 -6.2933 -6.2933 -6.2656 -6.2656 -6.1539 -6.1539 -6.1163 -6.1163 -4.5588 -4.5588 -3.9986 -3.9986 -3.6211 -3.6211 -2.9067 -2.9067 -2.4328 -2.4328 -2.0417 -2.0417 0.0538 0.0538 0.1121 0.1121 0.2436 0.2436 0.3635 0.3635 0.5262 0.5262 0.5974 0.5974 0.7589 0.7589 0.9044 0.9044 1.0576 1.0576 1.1900 1.1900 1.3186 1.3186 1.4577 1.4577 1.5900 1.5900 1.6748 1.6748 1.8456 1.8456 1.9371 1.9371 2.0249 2.0249 2.1282 2.1282 2.2837 2.2837 2.3697 2.3697 2.4865 2.4865 2.7140 2.7140 2.8322 2.8322 2.9355 2.9355 3.0308 3.0308 3.1082 3.1082 3.3113 3.3113 3.4719 3.4719 3.5182 3.5182 3.6042 3.6042 3.7942 3.7942 3.8560 3.8560 3.9893 3.9893 5.1617 5.1617 5.2533 5.2533 5.6172 5.6172 5.9277 5.9277 6.1057 6.1057 6.3415 6.3415 6.7464 6.7464 6.9755 6.9755 7.2212 7.2212 7.2946 7.2946 7.5150 7.5150 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 0.0000 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 = 0.3333-0.3967-0.0019 ( 80924 PWs) bands (ev): -41.8498 -41.8498 -41.8497 -41.8497 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.2866 -8.2866 -8.0660 -8.0660 -7.5977 -7.5977 -7.2136 -7.2136 -7.0487 -7.0487 -6.7500 -6.7500 -6.6039 -6.6039 -6.3993 -6.3993 -6.3159 -6.3159 -6.2574 -6.2574 -6.1298 -6.1298 -6.0732 -6.0732 -4.5376 -4.5376 -3.9378 -3.9378 -3.5861 -3.5861 -2.9393 -2.9393 -2.4844 -2.4844 -2.0731 -2.0731 -0.0887 -0.0887 0.0533 0.0533 0.1979 0.1979 0.3450 0.3450 0.4496 0.4496 0.6488 0.6488 0.7903 0.7903 0.8805 0.8805 1.0398 1.0398 1.0991 1.0991 1.2901 1.2901 1.4105 1.4105 1.6948 1.6948 1.8149 1.8149 1.8792 1.8792 1.9785 1.9785 2.0714 2.0714 2.2252 2.2252 2.3814 2.3814 2.4381 2.4381 2.5558 2.5558 2.6423 2.6423 2.7860 2.7860 2.9079 2.9079 2.9603 2.9603 3.0739 3.0739 3.2882 3.2882 3.3987 3.3987 3.5592 3.5592 3.7410 3.7410 3.8652 3.8652 3.9455 3.9455 4.0714 4.0714 5.1120 5.1120 5.2130 5.2130 5.7461 5.7461 5.8800 5.8800 6.0494 6.0494 6.5185 6.5185 6.6985 6.6985 6.9313 6.9313 7.0911 7.0911 7.2878 7.2878 7.4715 7.4715 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 0.0000 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 = 0.3333-0.3967 0.2208 ( 80899 PWs) bands (ev): -41.8498 -41.8498 -41.8497 -41.8497 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.2856 -8.2856 -8.0562 -8.0562 -7.5966 -7.5966 -7.2783 -7.2783 -7.0698 -7.0698 -6.6589 -6.6589 -6.5642 -6.5642 -6.4043 -6.4043 -6.3222 -6.3222 -6.2691 -6.2691 -6.1162 -6.1162 -6.1086 -6.1086 -4.5654 -4.5654 -3.9450 -3.9450 -3.5834 -3.5834 -2.9109 -2.9109 -2.4857 -2.4857 -2.0825 -2.0825 -0.0899 -0.0899 0.0391 0.0391 0.2679 0.2679 0.3180 0.3180 0.4604 0.4604 0.6287 0.6287 0.7521 0.7521 0.9087 0.9087 0.9925 0.9925 1.1499 1.1499 1.3385 1.3385 1.4987 1.4987 1.6125 1.6125 1.7566 1.7566 1.8494 1.8494 1.9548 1.9548 2.0886 2.0886 2.2226 2.2226 2.3749 2.3749 2.4311 2.4311 2.5095 2.5095 2.6608 2.6608 2.8130 2.8130 2.8998 2.8998 2.9967 2.9967 3.0959 3.0959 3.2949 3.2949 3.3553 3.3553 3.5603 3.5603 3.7212 3.7212 3.8412 3.8412 4.0011 4.0011 4.0762 4.0762 5.2191 5.2191 5.4170 5.4170 5.5688 5.5688 5.8590 5.8590 6.2222 6.2222 6.2928 6.2928 6.7306 6.7306 6.8792 6.8792 7.0927 7.0927 7.1654 7.1654 7.3526 7.3526 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 0.0000 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 = 0.3333-0.3967-0.2246 ( 80887 PWs) bands (ev): -41.8498 -41.8498 -41.8497 -41.8497 -41.8280 -41.8280 -41.8084 -41.8084 -41.7844 -41.7844 -41.7843 -41.7843 -8.3474 -8.3474 -7.8642 -7.8642 -7.6184 -7.6184 -7.5179 -7.5179 -6.9777 -6.9777 -6.6620 -6.6620 -6.5590 -6.5590 -6.3618 -6.3618 -6.3043 -6.3043 -6.2282 -6.2282 -6.1571 -6.1571 -6.1181 -6.1181 -4.3560 -4.3560 -4.3033 -4.3033 -3.4716 -3.4716 -2.8544 -2.8544 -2.4601 -2.4601 -2.1678 -2.1678 -0.1291 -0.1291 0.0155 0.0155 0.2265 0.2265 0.3882 0.3882 0.4291 0.4291 0.6733 0.6733 0.7802 0.7802 1.0100 1.0100 1.0601 1.0601 1.2657 1.2657 1.3199 1.3199 1.4840 1.4840 1.5788 1.5788 1.7333 1.7333 1.8632 1.8632 1.9425 1.9425 2.0573 2.0573 2.1698 2.1698 2.3136 2.3136 2.3985 2.3985 2.4924 2.4924 2.5987 2.5987 2.7923 2.7923 2.8397 2.8397 2.9986 2.9986 3.1183 3.1183 3.3171 3.3171 3.3896 3.3896 3.5279 3.5279 3.7003 3.7003 3.9478 3.9478 4.1165 4.1165 4.1624 4.1624 5.1020 5.1020 5.2359 5.2359 5.5639 5.5639 5.8386 5.8386 6.0209 6.0209 6.3745 6.3745 6.6465 6.6465 6.9249 6.9249 7.1167 7.1167 7.3074 7.3074 7.5139 7.5139 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 0.0000 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 the Fermi energy is 4.5909 ev ! total energy = -503.19011876 Ry Harris-Foulkes estimate = -503.19011876 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -22.66653145 Ry hartree contribution = 47.78079449 Ry xc contribution = -260.70989655 Ry ewald contribution = -267.59448526 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file LiGeTe2.save init_run : 36.45s CPU 26.38s WALL ( 1 calls) electrons : 1121.47s CPU 773.15s WALL ( 1 calls) Called by init_run: wfcinit : 32.06s CPU 22.66s WALL ( 1 calls) potinit : 0.91s CPU 0.87s WALL ( 1 calls) Called by electrons: c_bands : 831.36s CPU 620.92s WALL ( 13 calls) sum_band : 274.72s CPU 142.08s WALL ( 13 calls) v_of_rho : 1.15s CPU 0.64s WALL ( 13 calls) v_h : 0.08s CPU 0.04s WALL ( 13 calls) v_xc : 1.06s CPU 0.60s WALL ( 13 calls) newd : 13.45s CPU 8.93s WALL ( 13 calls) mix_rho : 1.16s CPU 0.69s WALL ( 13 calls) Called by c_bands: init_us_2 : 11.36s CPU 5.95s WALL ( 378 calls) cegterg : 721.41s CPU 560.82s WALL ( 182 calls) Called by sum_band: sum_band:bec : 9.62s CPU 4.88s WALL ( 182 calls) addusdens : 11.33s CPU 7.66s WALL ( 13 calls) Called by *egterg: h_psi : 550.00s CPU 379.29s WALL ( 828 calls) s_psi : 56.67s CPU 56.58s WALL ( 828 calls) g_psi : 1.88s CPU 1.89s WALL ( 632 calls) cdiaghg : 26.10s CPU 26.42s WALL ( 800 calls) cegterg:over : 36.30s CPU 36.34s WALL ( 632 calls) cegterg:upda : 39.52s CPU 41.92s WALL ( 632 calls) cegterg:last : 12.21s CPU 12.17s WALL ( 182 calls) cdiaghg:chol : 1.62s CPU 1.65s WALL ( 800 calls) cdiaghg:inve : 1.18s CPU 1.21s WALL ( 800 calls) cdiaghg:para : 2.17s CPU 2.22s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 437.89s CPU 267.40s WALL ( 828 calls) h_psi:vnl : 108.22s CPU 108.22s WALL ( 828 calls) add_vuspsi : 52.90s CPU 52.88s WALL ( 828 calls) General routines calbec : 114.86s CPU 85.60s WALL ( 1010 calls) fft : 2.14s CPU 1.14s WALL ( 249 calls) fftw : 567.25s CPU 321.89s WALL ( 323260 calls) Parallel routines fft_scatter : 121.75s CPU 91.20s WALL ( 323509 calls) PWSCF : 19m38.78s CPU 13m46.61s WALL This run was terminated on: 0:48:35 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=