Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:17:11 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 94 68 18 4946 3008 432 Max 95 69 19 4953 3026 441 Sum 3411 2457 673 178201 108647 15711 bravais-lattice index = 14 lattice parameter (alat) = 11.8259 a.u. unit-cell volume = 2419.8345 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 11.825905 celldm(2)= 1.151007 celldm(3)= 1.271173 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 1.151007 0.000000 ) a(3) = ( 0.000000 0.000000 1.271173 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.868805 -0.000000 ) b(3) = ( 0.000000 0.000000 0.786675 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 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 Nb 13.00 92.90640 Nb( 1.00) Ni 10.00 58.69340 Ni( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6355864 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6355864 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2622250), wk = 0.0555556 k( 3) = ( 0.0000000 0.2896016 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2896016 0.2622250), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2622250), wk = 0.1111111 k( 7) = ( 0.2500000 0.2896016 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2896016 0.2622250), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2622250), wk = 0.0555556 k( 11) = ( -0.5000000 0.2896016 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2896016 0.2622250), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 178201 G-vectors FFT dimensions: ( 64, 72, 80) Smooth grid: 108647 G-vectors FFT dimensions: ( 54, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.98 Mb ( 772, 168) NL pseudopotentials 3.20 Mb ( 386, 544) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4953) G-vector shells 0.02 Mb ( 2478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.92 Mb ( 772, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 2.79 Mb ( 544, 2, 168) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 139.99195, renormalised to 140.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 23.5 secs total energy = -1098.85314160 Ry Harris-Foulkes estimate = -1104.15714518 Ry estimated scf accuracy < 6.12209209 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 5.2 total cpu time spent up to now is 49.1 secs total energy = -1085.59970795 Ry Harris-Foulkes estimate = -1129.39860248 Ry estimated scf accuracy < 267.25308027 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 4.1 total cpu time spent up to now is 71.2 secs total energy = -1102.75592946 Ry Harris-Foulkes estimate = -1104.44273956 Ry estimated scf accuracy < 8.21924082 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 82.6 secs total energy = -1103.29907243 Ry Harris-Foulkes estimate = -1103.35855715 Ry estimated scf accuracy < 0.81349491 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 5.3 total cpu time spent up to now is 97.8 secs total energy = -1103.33834194 Ry Harris-Foulkes estimate = -1103.38696886 Ry estimated scf accuracy < 0.43859787 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 1.4 total cpu time spent up to now is 109.0 secs total energy = -1103.32626862 Ry Harris-Foulkes estimate = -1103.37285651 Ry estimated scf accuracy < 0.38395535 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 119.6 secs total energy = -1103.33551031 Ry Harris-Foulkes estimate = -1103.35398622 Ry estimated scf accuracy < 0.11987276 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-05, avg # of iterations = 2.0 total cpu time spent up to now is 131.0 secs total energy = -1103.33920561 Ry Harris-Foulkes estimate = -1103.34356326 Ry estimated scf accuracy < 0.03135286 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 5.8 total cpu time spent up to now is 146.8 secs total energy = -1103.34175719 Ry Harris-Foulkes estimate = -1103.34312159 Ry estimated scf accuracy < 0.00782710 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-06, avg # of iterations = 4.1 total cpu time spent up to now is 161.0 secs total energy = -1103.34182654 Ry Harris-Foulkes estimate = -1103.34240764 Ry estimated scf accuracy < 0.00191965 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 4.2 total cpu time spent up to now is 177.4 secs total energy = -1103.34227612 Ry Harris-Foulkes estimate = -1103.34235495 Ry estimated scf accuracy < 0.00034246 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 1.9 total cpu time spent up to now is 188.9 secs total energy = -1103.34229781 Ry Harris-Foulkes estimate = -1103.34230618 Ry estimated scf accuracy < 0.00003001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 4.0 total cpu time spent up to now is 206.6 secs total energy = -1103.34230868 Ry Harris-Foulkes estimate = -1103.34231027 Ry estimated scf accuracy < 0.00000913 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 1.5 total cpu time spent up to now is 217.5 secs total energy = -1103.34230881 Ry Harris-Foulkes estimate = -1103.34230922 Ry estimated scf accuracy < 0.00000204 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.8 total cpu time spent up to now is 229.9 secs total energy = -1103.34230903 Ry Harris-Foulkes estimate = -1103.34230905 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 4.0 total cpu time spent up to now is 249.6 secs total energy = -1103.34230908 Ry Harris-Foulkes estimate = -1103.34230909 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 1.6 total cpu time spent up to now is 260.8 secs total energy = -1103.34230908 Ry Harris-Foulkes estimate = -1103.34230908 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-12, avg # of iterations = 3.1 total cpu time spent up to now is 274.7 secs total energy = -1103.34230908 Ry Harris-Foulkes estimate = -1103.34230909 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-12, avg # of iterations = 2.0 total cpu time spent up to now is 286.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13533 PWs) bands (ev): -44.9010 -44.9010 -44.8887 -44.8887 -44.8718 -44.8718 -44.8601 -44.8601 -22.5143 -22.5143 -22.4859 -22.4859 -22.4460 -22.4460 -22.4093 -22.4093 -20.4751 -20.4751 -20.4653 -20.4653 -20.4333 -20.4333 -20.3820 -20.3820 -20.3666 -20.3666 -20.3119 -20.3119 -20.2428 -20.2428 -20.2230 -20.2230 -2.7199 -2.7199 -1.5329 -1.5329 -1.4517 -1.4517 -1.2526 -1.2526 -1.2368 -1.2368 -0.9658 -0.9658 -0.8304 -0.8304 -0.5843 -0.5843 3.9819 3.9819 4.1143 4.1143 4.7069 4.7069 4.9363 4.9363 5.6301 5.6301 5.6812 5.6812 5.7409 5.7409 5.8582 5.8582 5.8973 5.8973 6.1731 6.1731 6.2368 6.2368 6.2951 6.2951 6.3305 6.3305 6.3430 6.3430 6.6266 6.6266 6.8737 6.8737 6.9466 6.9466 6.9986 6.9986 7.1458 7.1458 7.3373 7.3373 7.4993 7.4993 7.6059 7.6059 7.6746 7.6746 7.7194 7.7194 7.8160 7.8160 7.8426 7.8426 7.9243 7.9243 7.9879 7.9879 8.0209 8.0209 8.2807 8.2807 8.3043 8.3043 8.4134 8.4134 8.5611 8.5611 8.6368 8.6368 8.6592 8.6592 8.7557 8.7557 8.8700 8.8700 9.0272 9.0272 9.0449 9.0449 9.2277 9.2277 9.4217 9.4217 9.7090 9.7090 9.8234 9.8234 9.8833 9.8833 10.0450 10.0450 10.3096 10.3096 10.4170 10.4170 10.8765 10.8765 11.1282 11.1282 11.2890 11.2890 11.7798 11.7798 11.8426 11.8426 11.9375 11.9375 12.0340 12.0340 12.1980 12.1980 12.2185 12.2185 12.4217 12.4217 12.4779 12.4779 12.5228 12.5228 12.6701 12.6701 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7672 0.7672 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2622 ( 13525 PWs) bands (ev): -44.8987 -44.8987 -44.8928 -44.8928 -44.8678 -44.8678 -44.8623 -44.8622 -22.5097 -22.5087 -22.4968 -22.4953 -22.4348 -22.4326 -22.4172 -22.4156 -20.4767 -20.4734 -20.4727 -20.4684 -20.4197 -20.4169 -20.3957 -20.3943 -20.3527 -20.3506 -20.3268 -20.3253 -20.2367 -20.2364 -20.2272 -20.2271 -2.5187 -2.5175 -1.9862 -1.9843 -1.4677 -1.4654 -1.3445 -1.3418 -0.9124 -0.9091 -0.9090 -0.9053 -0.7993 -0.7966 -0.6893 -0.6878 4.2122 4.2140 4.3164 4.3179 5.0169 5.0192 5.0722 5.0850 5.2225 5.2431 5.3853 5.3855 5.5919 5.6245 5.8484 5.8866 5.9772 5.9790 6.0942 6.1062 6.1114 6.1220 6.2108 6.2524 6.3938 6.4104 6.5481 6.5567 6.6066 6.6152 6.7496 6.7825 6.9346 6.9469 6.9873 7.0104 7.0819 7.0988 7.2294 7.2375 7.3455 7.3457 7.4312 7.4500 7.6937 7.6997 7.7829 7.7948 7.8247 7.8472 7.9012 7.9035 7.9937 7.9980 8.1049 8.1053 8.1974 8.2269 8.3120 8.3297 8.3714 8.3802 8.4259 8.4285 8.4663 8.4670 8.5889 8.6211 8.6604 8.7220 8.7741 8.7780 8.8507 8.8585 8.8830 8.8932 9.1740 9.2082 9.2522 9.2556 9.5164 9.5247 9.6636 9.6752 9.8577 9.8658 9.8989 9.9094 9.9310 9.9780 10.1168 10.1510 10.1546 10.1894 10.7080 10.7380 11.1124 11.1328 11.1934 11.2038 11.4031 11.4055 11.4895 11.4977 11.8849 11.9077 11.9366 11.9399 11.9689 11.9824 12.1359 12.1702 12.2516 12.2577 12.4084 12.4182 12.4556 12.4706 12.4965 12.5119 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896-0.0000 ( 13570 PWs) bands (ev): -44.9011 -44.9011 -44.8887 -44.8887 -44.8720 -44.8720 -44.8601 -44.8601 -22.5143 -22.5143 -22.4859 -22.4859 -22.4460 -22.4460 -22.4093 -22.4093 -20.4751 -20.4751 -20.4653 -20.4653 -20.4333 -20.4333 -20.3821 -20.3821 -20.3666 -20.3666 -20.3119 -20.3119 -20.2428 -20.2428 -20.2230 -20.2230 -2.5275 -2.5275 -1.8504 -1.8504 -1.4304 -1.4304 -1.2645 -1.2645 -1.0927 -1.0927 -1.0207 -1.0207 -0.7579 -0.7579 -0.7502 -0.7502 4.2265 4.2265 4.3818 4.3818 4.6438 4.6438 4.7563 4.7563 5.4465 5.4465 5.6189 5.6189 5.7606 5.7606 5.7783 5.7783 5.9054 5.9054 6.2045 6.2045 6.3246 6.3246 6.4073 6.4073 6.5277 6.5277 6.6219 6.6219 6.7874 6.7874 6.9172 6.9172 6.9372 6.9372 7.0333 7.0333 7.1414 7.1414 7.3210 7.3210 7.4459 7.4459 7.5133 7.5133 7.5645 7.5645 7.6490 7.6490 7.7218 7.7218 7.8353 7.8353 7.8807 7.8807 8.0136 8.0136 8.0346 8.0346 8.1373 8.1373 8.2814 8.2814 8.4022 8.4022 8.4435 8.4435 8.7334 8.7334 8.7484 8.7484 8.8311 8.8311 8.9354 8.9354 8.9906 8.9906 9.0432 9.0432 9.1935 9.1935 9.3928 9.3928 9.5119 9.5119 9.6243 9.6243 9.7835 9.7835 9.9611 9.9611 10.1155 10.1155 10.3068 10.3068 10.8746 10.8746 11.0478 11.0478 11.1072 11.1072 11.5108 11.5108 11.7706 11.7706 11.8434 11.8434 11.9370 11.9370 11.9809 11.9809 12.0959 12.0959 12.6599 12.6599 12.7685 12.7685 12.8079 12.8079 12.9154 12.9154 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8017 0.8017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896 0.2622 ( 13578 PWs) bands (ev): -44.8987 -44.8987 -44.8929 -44.8929 -44.8680 -44.8680 -44.8625 -44.8625 -22.5097 -22.5087 -22.4969 -22.4953 -22.4348 -22.4326 -22.4172 -22.4156 -20.4767 -20.4734 -20.4727 -20.4684 -20.4197 -20.4169 -20.3958 -20.3944 -20.3527 -20.3506 -20.3269 -20.3253 -20.2367 -20.2364 -20.2272 -20.2271 -2.3352 -2.3334 -1.8422 -1.8387 -1.7346 -1.7338 -1.4655 -1.4650 -0.9618 -0.9607 -0.9117 -0.9082 -0.7655 -0.7636 -0.7503 -0.7496 4.4603 4.4610 4.7619 4.7679 4.7883 4.7957 5.1823 5.1824 5.3726 5.3819 5.5116 5.5351 5.6193 5.6583 5.7229 5.7547 5.8143 5.8289 5.8866 5.9087 6.0322 6.0515 6.2713 6.2811 6.3798 6.3846 6.5701 6.5825 6.6740 6.6912 6.7546 6.7603 6.9979 7.0078 7.0219 7.0285 7.1446 7.1502 7.2091 7.2105 7.3644 7.3766 7.5206 7.5324 7.5714 7.5796 7.6336 7.6491 7.7956 7.8045 7.8509 7.8686 8.0023 8.0083 8.0532 8.0539 8.1662 8.1712 8.2525 8.2597 8.3052 8.3214 8.4120 8.4243 8.4868 8.4943 8.5697 8.5801 8.7161 8.7591 8.7969 8.8032 8.8649 8.8973 8.9014 8.9572 9.0569 9.0660 9.1567 9.1856 9.3886 9.4038 9.4436 9.4446 9.6997 9.7195 9.8708 9.8767 9.9246 9.9478 9.9714 9.9714 10.4885 10.5073 10.7301 10.7580 11.0376 11.0555 11.1219 11.1244 11.4550 11.4577 11.4892 11.4933 11.6127 11.6228 11.7125 11.7163 11.9759 11.9850 12.1346 12.1640 12.5187 12.5327 12.7455 12.7473 12.9016 12.9063 12.9652 12.9874 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 13602 PWs) bands (ev): -44.8976 -44.8976 -44.8851 -44.8851 -44.8757 -44.8757 -44.8639 -44.8639 -22.5045 -22.5035 -22.4750 -22.4741 -22.4548 -22.4536 -22.4193 -22.4182 -20.4560 -20.4542 -20.4496 -20.4487 -20.4216 -20.4143 -20.3868 -20.3865 -20.3644 -20.3604 -20.3214 -20.3193 -20.2693 -20.2682 -20.2477 -20.2469 -2.5316 -2.5303 -1.5263 -1.5250 -1.4320 -1.4289 -1.2762 -1.2688 -1.1894 -1.1857 -1.1423 -1.1421 -0.9448 -0.9447 -0.6773 -0.6769 4.0884 4.0949 4.4622 4.4627 4.5090 4.5303 4.8879 4.8946 5.0603 5.0611 5.3375 5.3478 5.4107 5.4370 5.9398 5.9414 5.9653 5.9674 6.0589 6.1013 6.2224 6.2676 6.5045 6.5074 6.6092 6.6119 6.7334 6.7467 6.8777 6.8780 6.9430 6.9483 6.9944 6.9949 7.1875 7.2088 7.2600 7.2849 7.3358 7.3465 7.3869 7.4118 7.5172 7.5255 7.6706 7.6881 7.8104 7.8144 7.8197 7.8499 7.8979 7.9042 7.9329 7.9380 8.0121 8.0148 8.1075 8.1291 8.2531 8.3016 8.4071 8.4358 8.4731 8.4959 8.5828 8.5922 8.6209 8.6412 8.7657 8.8049 8.8295 8.8347 8.9190 8.9394 9.0659 9.0720 9.1036 9.1330 9.2550 9.2849 9.3505 9.3523 9.5097 9.5503 9.6135 9.6481 9.8458 9.9040 10.1230 10.1847 10.2300 10.2823 10.3115 10.3119 10.5724 10.5927 11.0003 11.0007 11.0617 11.0637 11.5876 11.5887 11.6443 11.6580 11.7834 11.7927 12.0187 12.0203 12.1817 12.2133 12.3425 12.3448 12.3505 12.3861 12.5099 12.5132 12.7848 12.7930 12.9454 12.9556 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9607 0.7413 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2622 ( 13561 PWs) bands (ev): -44.8953 -44.8953 -44.8897 -44.8897 -44.8711 -44.8711 -44.8658 -44.8658 -22.4998 -22.4985 -22.4872 -22.4854 -22.4420 -22.4398 -22.4259 -22.4242 -20.4564 -20.4555 -20.4504 -20.4499 -20.4111 -20.4055 -20.3945 -20.3916 -20.3555 -20.3516 -20.3346 -20.3316 -20.2625 -20.2619 -20.2519 -20.2514 -2.3442 -2.3425 -1.8610 -1.8590 -1.4595 -1.4573 -1.3489 -1.3463 -1.1119 -1.1102 -0.9405 -0.9346 -0.9028 -0.9013 -0.8185 -0.8162 4.3139 4.3203 4.5572 4.5612 4.7883 4.8076 5.0963 5.1153 5.1471 5.2097 5.2767 5.3090 5.4032 5.4142 5.5225 5.5629 5.8211 5.8381 6.1061 6.1107 6.3628 6.3932 6.4990 6.5168 6.5896 6.6060 6.6887 6.7137 6.7897 6.8072 6.8545 6.8726 7.0120 7.0257 7.0823 7.0980 7.1474 7.1672 7.2060 7.2136 7.2907 7.3062 7.4498 7.4592 7.7188 7.7325 7.7566 7.7615 7.8364 7.8826 7.9011 7.9274 7.9608 7.9841 8.0856 8.1405 8.1850 8.2069 8.2529 8.2740 8.3243 8.3621 8.3796 8.4183 8.4380 8.4863 8.5674 8.6143 8.6690 8.6752 8.8018 8.8080 8.8530 8.8804 8.9703 9.0059 9.2345 9.2595 9.3157 9.3270 9.4225 9.4294 9.5133 9.5189 9.6208 9.6277 9.8129 9.8480 10.0765 10.0943 10.2869 10.3070 10.3662 10.3961 10.4220 10.4427 11.0938 11.1062 11.1380 11.1409 11.4499 11.4552 11.5729 11.5921 11.7790 11.7974 11.9566 11.9657 12.0687 12.0945 12.1811 12.1842 12.2556 12.2837 12.4009 12.4269 12.5530 12.5602 12.8755 12.8874 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9458 0.7986 0.0488 0.0057 0.0008 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2896-0.0000 ( 13599 PWs) bands (ev): -44.8974 -44.8974 -44.8852 -44.8852 -44.8758 -44.8758 -44.8639 -44.8639 -22.5045 -22.5035 -22.4751 -22.4742 -22.4548 -22.4536 -22.4193 -22.4182 -20.4560 -20.4542 -20.4496 -20.4487 -20.4216 -20.4143 -20.3869 -20.3865 -20.3644 -20.3604 -20.3214 -20.3193 -20.2693 -20.2682 -20.2477 -20.2469 -2.3471 -2.3453 -1.7508 -1.7505 -1.4252 -1.4237 -1.2783 -1.2747 -1.2002 -1.1981 -1.0341 -1.0340 -0.9890 -0.9868 -0.7907 -0.7905 4.2543 4.2626 4.4100 4.4176 4.6385 4.6472 4.6913 4.6966 5.0742 5.0743 5.2700 5.2702 5.3743 5.3817 6.0865 6.0883 6.2187 6.2210 6.2652 6.2658 6.4054 6.4098 6.4666 6.4709 6.5680 6.5693 6.7133 6.7158 6.8383 6.8422 6.9125 6.9175 7.0679 7.0695 7.1486 7.1591 7.2464 7.2536 7.3271 7.3604 7.4014 7.4103 7.4734 7.4835 7.5682 7.6003 7.7529 7.7543 7.8133 7.8160 7.8598 7.9069 7.9285 7.9317 7.9806 8.0144 8.0908 8.1189 8.2827 8.2879 8.3870 8.3888 8.4986 8.5092 8.5940 8.6005 8.6730 8.6758 8.7744 8.7799 8.8994 8.9008 8.9679 8.9787 9.0706 9.0733 9.1474 9.1490 9.2824 9.3017 9.3860 9.4054 9.4519 9.4934 9.6174 9.6389 9.6950 9.7242 9.8663 9.8889 10.1659 10.1864 10.4193 10.4350 10.5750 10.5920 10.9646 10.9719 11.0539 11.0635 11.4609 11.4689 11.7487 11.7548 11.8901 11.9065 11.9855 11.9864 12.1061 12.1161 12.2691 12.2771 12.4708 12.4743 12.6637 12.6879 12.7834 12.7919 12.9680 12.9779 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2896 0.2622 ( 13595 PWs) bands (ev): -44.8953 -44.8953 -44.8898 -44.8898 -44.8713 -44.8713 -44.8659 -44.8659 -22.4998 -22.4985 -22.4872 -22.4854 -22.4420 -22.4398 -22.4259 -22.4242 -20.4564 -20.4555 -20.4504 -20.4499 -20.4112 -20.4055 -20.3945 -20.3916 -20.3555 -20.3517 -20.3346 -20.3316 -20.2625 -20.2619 -20.2519 -20.2514 -2.1710 -2.1684 -1.7361 -1.7325 -1.6459 -1.6453 -1.4205 -1.4192 -1.1348 -1.1315 -0.9813 -0.9770 -0.9422 -0.9402 -0.8725 -0.8702 4.5516 4.5532 4.5869 4.5910 4.7726 4.7809 5.0218 5.0427 5.1162 5.1264 5.2638 5.2802 5.3473 5.3626 5.9181 5.9470 5.9905 6.0067 6.1667 6.1988 6.2971 6.3118 6.4622 6.4733 6.5001 6.5219 6.6056 6.6207 6.7734 6.7840 6.8947 6.9368 6.9772 7.0138 7.1379 7.1437 7.1963 7.2111 7.2543 7.2716 7.3578 7.3759 7.4197 7.4351 7.6019 7.6112 7.7079 7.7228 7.8373 7.8533 7.8993 7.9223 7.9499 7.9685 8.0697 8.0868 8.1195 8.1276 8.2567 8.2720 8.3242 8.3474 8.3918 8.4245 8.4434 8.4693 8.5799 8.5930 8.6647 8.6947 8.8062 8.8146 8.9065 8.9415 8.9912 9.0231 9.0601 9.0877 9.2281 9.2430 9.4137 9.4171 9.5182 9.5272 9.5969 9.6052 9.7147 9.7226 10.1571 10.1867 10.3203 10.3428 10.3621 10.3860 10.4468 10.4875 11.0285 11.0450 11.1086 11.1202 11.5033 11.5115 11.5914 11.6129 11.6787 11.6867 11.7983 11.8151 12.0111 12.0312 12.0957 12.1043 12.4714 12.4827 12.5915 12.6071 12.6729 12.6877 12.8172 12.8381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5986 0.2224 0.0647 0.0119 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13582 PWs) bands (ev): -44.8914 -44.8914 -44.8818 -44.8818 -44.8792 -44.8792 -44.8698 -44.8698 -22.4864 -22.4864 -22.4701 -22.4701 -22.4547 -22.4547 -22.4362 -22.4362 -20.4368 -20.4368 -20.4266 -20.4266 -20.3900 -20.3900 -20.3769 -20.3769 -20.3724 -20.3724 -20.3265 -20.3265 -20.3094 -20.3094 -20.2765 -20.2765 -2.0595 -2.0595 -1.9837 -1.9837 -1.3974 -1.3974 -1.2609 -1.2609 -1.1638 -1.1638 -1.1483 -1.1483 -0.9416 -0.9416 -0.8762 -0.8762 4.3421 4.3421 4.3594 4.3594 4.5749 4.5749 4.5883 4.5883 4.9201 4.9201 5.0282 5.0282 5.6586 5.6586 5.8417 5.8417 6.2688 6.2688 6.3088 6.3088 6.4713 6.4713 6.4774 6.4774 6.5154 6.5154 6.5828 6.5828 6.7765 6.7765 6.7997 6.7997 7.1452 7.1452 7.2135 7.2135 7.3838 7.3838 7.4126 7.4126 7.5429 7.5429 7.5710 7.5710 7.6887 7.6887 7.7365 7.7365 7.7946 7.7946 7.8285 7.8285 8.0574 8.0574 8.1310 8.1310 8.3060 8.3060 8.3224 8.3224 8.4039 8.4039 8.4542 8.4542 8.7510 8.7510 8.8298 8.8298 9.0195 9.0195 9.0333 9.0333 9.0729 9.0729 9.1533 9.1533 9.1882 9.1882 9.2612 9.2612 9.3039 9.3039 9.4389 9.4389 9.5465 9.5465 9.6423 9.6423 9.7609 9.7609 9.8670 9.8670 10.6711 10.6711 10.7196 10.7196 10.8392 10.8392 10.9040 10.9040 11.2086 11.2086 11.3104 11.3104 12.1721 12.1721 12.1800 12.1800 12.3740 12.3740 12.4284 12.4284 12.4673 12.4673 12.6067 12.6067 12.7001 12.7001 12.7516 12.7516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2622 ( 13558 PWs) bands (ev): -44.8900 -44.8899 -44.8860 -44.8860 -44.8750 -44.8750 -44.8710 -44.8710 -22.4833 -22.4831 -22.4758 -22.4756 -22.4486 -22.4483 -22.4400 -22.4397 -20.4345 -20.4287 -20.4261 -20.4228 -20.3979 -20.3943 -20.3860 -20.3858 -20.3609 -20.3554 -20.3397 -20.3370 -20.2989 -20.2972 -20.2837 -20.2823 -1.9268 -1.9243 -1.8503 -1.8493 -1.5743 -1.5736 -1.4709 -1.4691 -1.1147 -1.1094 -1.1071 -1.1033 -0.9551 -0.9525 -0.9371 -0.9337 4.5500 4.5556 4.5934 4.6035 4.7431 4.7655 4.7935 4.8169 5.0856 5.1690 5.1949 5.2891 5.5682 5.5730 5.6343 5.6376 5.7302 5.7667 5.9787 5.9851 6.2438 6.2754 6.3803 6.4054 6.7002 6.7086 6.7139 6.7521 6.8783 6.9091 6.9193 6.9286 7.1065 7.1113 7.1161 7.1525 7.2726 7.3402 7.3850 7.4467 7.4977 7.5361 7.5906 7.6088 7.6236 7.6851 7.7015 7.7311 7.8317 7.8566 7.8833 7.8929 8.0552 8.0695 8.0872 8.1236 8.1616 8.2072 8.2483 8.2626 8.3462 8.3937 8.4092 8.4175 8.4323 8.4380 8.5518 8.5674 8.8735 8.8913 8.9003 8.9063 9.0057 9.0172 9.0228 9.0369 9.1090 9.1826 9.1914 9.2546 9.3261 9.3655 9.3682 9.4128 9.5758 9.6069 9.6129 9.6644 9.9460 10.0247 10.0329 10.1069 10.7026 10.7340 10.7656 10.7832 10.9455 10.9912 10.9964 11.0257 11.3186 11.3690 11.3877 11.4385 11.7371 11.7497 11.7681 11.7843 12.1221 12.2181 12.2569 12.3071 12.3159 12.3177 12.3591 12.3756 12.8434 12.8802 12.8822 12.9288 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2896 0.0000 ( 13598 PWs) bands (ev): -44.8915 -44.8915 -44.8817 -44.8817 -44.8794 -44.8794 -44.8698 -44.8698 -22.4864 -22.4864 -22.4701 -22.4701 -22.4547 -22.4547 -22.4362 -22.4362 -20.4368 -20.4368 -20.4266 -20.4266 -20.3900 -20.3900 -20.3769 -20.3769 -20.3725 -20.3725 -20.3265 -20.3265 -20.3094 -20.3094 -20.2765 -20.2765 -1.9259 -1.9259 -1.8245 -1.8245 -1.4293 -1.4293 -1.3946 -1.3946 -1.3428 -1.3428 -1.1953 -1.1953 -0.9328 -0.9328 -0.8656 -0.8656 4.1772 4.1772 4.2133 4.2133 4.7289 4.7289 4.8373 4.8373 4.9522 4.9522 4.9660 4.9660 5.6757 5.6757 5.7547 5.7547 6.1371 6.1371 6.1797 6.1797 6.6454 6.6454 6.6612 6.6612 6.7218 6.7218 6.7598 6.7598 6.8273 6.8273 6.8504 6.8504 7.1799 7.1799 7.1852 7.1852 7.3106 7.3106 7.3325 7.3325 7.4938 7.4938 7.5469 7.5469 7.7260 7.7260 7.7417 7.7417 7.7638 7.7638 7.8136 7.8136 8.0363 8.0363 8.1878 8.1878 8.2416 8.2416 8.2739 8.2739 8.4224 8.4224 8.4864 8.4864 8.7474 8.7474 8.8136 8.8136 8.9520 8.9520 8.9709 8.9709 9.0943 9.0943 9.1952 9.1952 9.2523 9.2523 9.3012 9.3012 9.3492 9.3492 9.5861 9.5861 9.6090 9.6090 9.7028 9.7028 9.7507 9.7507 9.8635 9.8635 10.6078 10.6078 10.7176 10.7176 10.8135 10.8135 10.9659 10.9659 11.4382 11.4382 11.4960 11.4960 12.0916 12.0916 12.1800 12.1800 12.3330 12.3330 12.4290 12.4290 12.5778 12.5778 12.6262 12.6262 12.6888 12.6888 12.7698 12.7698 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2896 0.2622 ( 13598 PWs) bands (ev): -44.8900 -44.8900 -44.8860 -44.8860 -44.8751 -44.8751 -44.8713 -44.8713 -22.4834 -22.4832 -22.4758 -22.4756 -22.4486 -22.4483 -22.4400 -22.4397 -20.4345 -20.4287 -20.4261 -20.4228 -20.3979 -20.3943 -20.3860 -20.3859 -20.3609 -20.3554 -20.3398 -20.3370 -20.2989 -20.2972 -20.2837 -20.2823 -1.8125 -1.8077 -1.7127 -1.7098 -1.5241 -1.5200 -1.4140 -1.4118 -1.2824 -1.2802 -1.2387 -1.2366 -1.0476 -1.0472 -1.0004 -0.9998 4.4666 4.4726 4.4979 4.5050 4.8642 4.8963 4.9222 4.9483 5.0102 5.0511 5.0864 5.1396 5.4745 5.5005 5.5400 5.5532 6.1452 6.1718 6.2042 6.2261 6.4162 6.4344 6.5470 6.5769 6.6420 6.6546 6.6843 6.6908 6.8586 6.8803 6.9132 6.9214 7.1022 7.1689 7.1875 7.2202 7.2292 7.2729 7.3373 7.3534 7.5180 7.5370 7.5458 7.5853 7.6758 7.6976 7.7186 7.7297 7.8431 7.8672 7.8879 7.9157 7.9775 7.9788 8.0664 8.0703 8.1826 8.2106 8.2620 8.2623 8.3652 8.3902 8.4311 8.4362 8.4549 8.4752 8.5956 8.6258 8.7749 8.7895 8.8200 8.8439 8.9594 8.9790 8.9942 9.0156 9.1155 9.1570 9.1575 9.2060 9.4030 9.4156 9.4270 9.4459 9.6094 9.6430 9.6892 9.7280 10.0713 10.1406 10.1418 10.2134 10.6590 10.7169 10.7501 10.7944 10.8536 10.8725 10.8878 10.9092 11.5215 11.5287 11.5401 11.5502 11.7022 11.7247 11.7495 11.7537 12.1760 12.2076 12.2232 12.2245 12.2561 12.2827 12.3100 12.3686 12.5952 12.6340 12.6574 12.6998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.3258 ev ! total energy = -1103.34230908 Ry Harris-Foulkes estimate = -1103.34230908 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -598.23303246 Ry hartree contribution = 396.49679937 Ry xc contribution = -374.95345685 Ry ewald contribution = -526.65201681 Ry smearing contrib. (-TS) = -0.00060234 Ry convergence has been achieved in 19 iterations Writing output data file NbNiTe2.save init_run : 11.61s CPU 7.09s WALL ( 1 calls) electrons : 393.19s CPU 276.08s WALL ( 1 calls) Called by init_run: wfcinit : 9.14s CPU 5.69s WALL ( 1 calls) potinit : 0.36s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 301.24s CPU 226.88s WALL ( 19 calls) sum_band : 72.66s CPU 38.40s WALL ( 19 calls) v_of_rho : 0.51s CPU 0.27s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.49s CPU 0.26s WALL ( 20 calls) newd : 18.26s CPU 9.96s WALL ( 20 calls) mix_rho : 0.72s CPU 0.39s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.92s CPU 1.04s WALL ( 468 calls) cegterg : 272.91s CPU 212.15s WALL ( 228 calls) Called by sum_band: sum_band:bec : 14.94s CPU 7.59s WALL ( 228 calls) addusdens : 8.24s CPU 4.93s WALL ( 19 calls) Called by *egterg: h_psi : 165.81s CPU 109.83s WALL ( 936 calls) s_psi : 30.70s CPU 26.33s WALL ( 936 calls) g_psi : 0.30s CPU 0.29s WALL ( 696 calls) cdiaghg : 45.87s CPU 46.48s WALL ( 924 calls) cegterg:over : 11.23s CPU 11.19s WALL ( 696 calls) cegterg:upda : 9.61s CPU 9.61s WALL ( 696 calls) cegterg:last : 3.74s CPU 3.76s WALL ( 228 calls) cdiaghg:chol : 2.90s CPU 2.99s WALL ( 924 calls) cdiaghg:inve : 2.15s CPU 2.22s WALL ( 924 calls) cdiaghg:para : 4.11s CPU 4.27s WALL ( 1848 calls) Called by h_psi: h_psi:vloc : 104.96s CPU 65.49s WALL ( 936 calls) h_psi:vnl : 59.65s CPU 43.42s WALL ( 936 calls) add_vuspsi : 31.08s CPU 23.13s WALL ( 936 calls) General routines calbec : 47.33s CPU 29.85s WALL ( 1164 calls) fft : 1.44s CPU 0.77s WALL ( 604 calls) ffts : 0.19s CPU 0.09s WALL ( 156 calls) fftw : 120.18s CPU 72.18s WALL ( 469756 calls) interpolate : 0.33s CPU 0.17s WALL ( 156 calls) Parallel routines fft_scatter : 54.32s CPU 35.66s WALL ( 470516 calls) PWSCF : 6m51.82s CPU 4m51.85s WALL This run was terminated on: 18:22: 3 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=