Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 21 6 2360 1427 206 Max 31 22 7 2373 1452 216 Sum 2185 1573 433 170157 103827 15101 bravais-lattice index = 14 lattice parameter (alat) = 10.8999 a.u. unit-cell volume = 2311.0714 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 170.00 number of Kohn-Sham states= 204 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)= 10.899940 celldm(2)= 1.000000 celldm(3)= 2.060680 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.060680 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.485277 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0303398 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 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 ) ( 1.0303398 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0303398 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0303398 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0303398 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0303398 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1617589), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1617589), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1617589), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1617589), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1617589), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 170157 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 103827 G-vectors FFT dimensions: ( 50, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 374, 204) NL pseudopotentials 1.94 Mb ( 187, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2362) G-vector shells 0.01 Mb ( 1196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.66 Mb ( 374, 816) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 4.23 Mb ( 680, 2, 204) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 169.99116, renormalised to 170.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 24.3 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 38.4 secs total energy = -1160.70403491 Ry Harris-Foulkes estimate = -1162.39154374 Ry estimated scf accuracy < 2.10100098 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 5.1 total cpu time spent up to now is 58.4 secs total energy = -1156.64937943 Ry Harris-Foulkes estimate = -1174.16199023 Ry estimated scf accuracy < 136.07871979 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 5.0 total cpu time spent up to now is 80.0 secs total energy = -1162.00343410 Ry Harris-Foulkes estimate = -1162.28173828 Ry estimated scf accuracy < 0.70830313 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 2.8 total cpu time spent up to now is 93.8 secs total energy = -1162.10941101 Ry Harris-Foulkes estimate = -1162.19564449 Ry estimated scf accuracy < 0.25841261 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.2 total cpu time spent up to now is 106.0 secs total energy = -1162.14903745 Ry Harris-Foulkes estimate = -1162.15184938 Ry estimated scf accuracy < 0.00907810 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 6.7 total cpu time spent up to now is 131.2 secs total energy = -1162.14799899 Ry Harris-Foulkes estimate = -1162.15631755 Ry estimated scf accuracy < 0.03156453 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 5.9 total cpu time spent up to now is 151.3 secs total energy = -1162.15152788 Ry Harris-Foulkes estimate = -1162.15380022 Ry estimated scf accuracy < 0.01087280 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 3.1 total cpu time spent up to now is 164.4 secs total energy = -1162.15251124 Ry Harris-Foulkes estimate = -1162.15259618 Ry estimated scf accuracy < 0.00038282 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 5.4 total cpu time spent up to now is 182.1 secs total energy = -1162.15260808 Ry Harris-Foulkes estimate = -1162.15261537 Ry estimated scf accuracy < 0.00003291 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.0 total cpu time spent up to now is 193.8 secs total energy = -1162.15261013 Ry Harris-Foulkes estimate = -1162.15261134 Ry estimated scf accuracy < 0.00000456 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 3.7 total cpu time spent up to now is 207.9 secs total energy = -1162.15261101 Ry Harris-Foulkes estimate = -1162.15261103 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-11, avg # of iterations = 4.1 total cpu time spent up to now is 224.1 secs total energy = -1162.15261104 Ry Harris-Foulkes estimate = -1162.15261104 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 1.7 total cpu time spent up to now is 234.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12925 PWs) bands (ev): -43.7931 -43.7931 -43.7927 -43.7927 -43.7592 -43.7592 -43.7591 -43.7591 -43.7283 -43.7283 -43.7282 -43.7282 -21.4251 -21.4251 -21.4250 -21.4250 -21.3874 -21.3874 -21.3874 -21.3874 -21.2829 -21.2829 -21.2827 -21.2827 -19.3900 -19.3900 -19.3900 -19.3900 -19.3216 -19.3216 -19.3216 -19.3216 -19.3157 -19.3157 -19.3154 -19.3154 -19.2921 -19.2921 -19.2918 -19.2918 -19.2552 -19.2552 -19.2549 -19.2549 -19.0641 -19.0641 -19.0640 -19.0640 -3.3750 -3.3750 -2.8354 -2.8354 -2.3563 -2.3563 -1.5348 -1.5348 -1.3883 -1.3883 -1.3825 -1.3825 -1.3308 -1.3308 -1.3242 -1.3242 -1.2886 -1.2886 -1.2859 -1.2859 -1.2821 -1.2821 -1.2785 -1.2785 4.3249 4.3249 5.4213 5.4213 5.5615 5.5615 5.5738 5.5738 5.5891 5.5891 5.6004 5.6004 5.9655 5.9655 6.0259 6.0259 6.2791 6.2791 6.3217 6.3217 6.3405 6.3405 6.4334 6.4334 6.4698 6.4698 6.7105 6.7105 6.7981 6.7981 6.8329 6.8329 7.1272 7.1272 7.1728 7.1728 7.1992 7.1992 7.2956 7.2956 7.6270 7.6270 7.9005 7.9005 7.9119 7.9119 8.0992 8.0992 8.2379 8.2379 8.2507 8.2507 8.3576 8.3576 8.5258 8.5258 8.5362 8.5362 8.5793 8.5793 8.5867 8.5867 9.0640 9.0640 9.1066 9.1066 9.2554 9.2554 9.3403 9.3403 9.4090 9.4090 9.7404 9.7404 9.7490 9.7490 9.7616 9.7616 9.8025 9.8025 10.0379 10.0379 10.4405 10.4405 10.4973 10.4973 10.5056 10.5056 10.6669 10.6669 10.6786 10.6786 11.4774 11.4774 11.5792 11.5792 11.7080 11.7080 11.7639 11.7639 11.7966 11.7966 12.2372 12.2372 13.0436 13.0436 13.0872 13.0872 13.1155 13.1155 13.1192 13.1192 13.6999 13.6999 13.7506 13.7506 13.7785 13.7785 13.7897 13.7897 13.8120 13.8120 13.8829 13.8829 14.0713 14.0713 14.0959 14.0959 14.4239 14.4239 14.4603 14.4603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1618 ( 12896 PWs) bands (ev): -43.7928 -43.7928 -43.7928 -43.7928 -43.7591 -43.7591 -43.7591 -43.7591 -43.7282 -43.7282 -43.7282 -43.7282 -21.4251 -21.4251 -21.4251 -21.4250 -21.3874 -21.3874 -21.3874 -21.3874 -21.2828 -21.2828 -21.2827 -21.2827 -19.3900 -19.3900 -19.3900 -19.3900 -19.3216 -19.3216 -19.3216 -19.3216 -19.3157 -19.3156 -19.3155 -19.3154 -19.2921 -19.2919 -19.2919 -19.2918 -19.2551 -19.2551 -19.2549 -19.2549 -19.0641 -19.0641 -19.0640 -19.0640 -3.2896 -3.2896 -3.0543 -3.0543 -2.0722 -2.0721 -1.6964 -1.6964 -1.3894 -1.3867 -1.3845 -1.3814 -1.3321 -1.3292 -1.3263 -1.3223 -1.2903 -1.2884 -1.2868 -1.2840 -1.2835 -1.2804 -1.2798 -1.2766 4.5992 4.6000 5.2240 5.2290 5.5363 5.5419 5.5489 5.5541 5.5578 5.5715 5.5728 5.5861 5.7490 5.7492 5.8799 5.8999 6.2809 6.3155 6.3687 6.4110 6.4148 6.4575 6.4878 6.5051 6.5216 6.5357 6.5651 6.5761 6.6233 6.6542 6.8676 6.8951 6.9450 6.9696 7.2705 7.3073 7.4151 7.4309 7.5676 7.5789 7.6930 7.7251 7.8276 7.8277 7.8984 7.9275 8.1448 8.1516 8.1833 8.1864 8.2238 8.2254 8.3775 8.3783 8.5542 8.5637 8.5756 8.5875 8.6522 8.6667 8.6719 8.6755 8.9757 8.9757 9.0482 9.0843 9.2161 9.2284 9.2713 9.2864 9.3129 9.3779 9.6731 9.6821 9.7102 9.7286 9.7994 9.8096 9.8126 9.8402 10.0523 10.0618 10.2229 10.2270 10.4516 10.4795 10.5525 10.5912 10.5961 10.6002 10.6384 10.6683 11.4562 11.5504 11.5617 11.6476 11.6625 11.7516 11.8067 11.8840 11.9916 11.9918 12.1882 12.1883 13.0556 13.0575 13.0778 13.0799 13.1186 13.1208 13.1208 13.1230 13.7139 13.7185 13.7436 13.7623 13.7654 13.7702 13.8010 13.8060 13.8108 13.8594 13.9187 13.9191 14.0178 14.0223 14.0286 14.0409 14.0965 14.1157 14.1256 14.1362 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 12951 PWs) bands (ev): -43.7891 -43.7891 -43.7889 -43.7889 -43.7616 -43.7616 -43.7615 -43.7615 -43.7301 -43.7301 -43.7300 -43.7300 -21.4187 -21.4187 -21.4159 -21.4159 -21.3859 -21.3859 -21.3824 -21.3824 -21.2950 -21.2950 -21.2943 -21.2943 -19.3945 -19.3945 -19.3821 -19.3821 -19.3623 -19.3623 -19.3487 -19.3487 -19.2825 -19.2825 -19.2806 -19.2806 -19.2686 -19.2685 -19.2684 -19.2683 -19.2490 -19.2489 -19.2478 -19.2478 -19.0969 -19.0969 -19.0951 -19.0951 -3.2037 -3.2037 -2.6774 -2.6774 -2.2758 -2.2756 -1.5838 -1.5836 -1.5052 -1.5050 -1.4871 -1.4868 -1.4387 -1.4383 -1.4147 -1.4144 -1.3900 -1.3900 -1.3814 -1.3814 -1.2682 -1.2682 -1.2539 -1.2539 4.4901 4.4930 5.1491 5.1632 5.5192 5.5385 5.5776 5.5798 5.7349 5.7418 5.7978 5.7993 5.8099 5.8141 5.8382 5.8445 5.9641 5.9644 6.2607 6.2608 6.4790 6.4793 6.7299 6.7333 6.7671 6.7676 6.8740 6.8808 6.9984 7.0050 7.1514 7.1563 7.2904 7.2923 7.3073 7.3194 7.4019 7.4115 7.4600 7.4610 7.5285 7.5441 7.7913 7.8231 8.0038 8.0053 8.0439 8.0587 8.1138 8.1247 8.1677 8.1984 8.3558 8.3585 8.3860 8.4188 8.5893 8.5897 8.6433 8.6539 8.7327 8.7598 8.8763 8.8809 8.9309 8.9372 8.9708 8.9714 9.0179 9.0293 9.4047 9.4188 9.7063 9.7282 9.7465 9.7813 9.7835 9.8095 9.8431 9.8453 10.0641 10.0778 10.1660 10.1700 10.3749 10.3751 10.5027 10.5055 10.6716 10.6892 10.9905 10.9976 11.0613 11.0639 11.2941 11.2998 11.3840 11.3938 11.5588 11.5695 11.6888 11.6987 12.0020 12.0045 13.3120 13.3192 13.3775 13.3843 13.5193 13.5200 13.5743 13.5747 13.6262 13.6307 13.6607 13.6610 13.6793 13.6822 13.7576 13.7581 13.9643 13.9679 14.0768 14.0801 14.1763 14.1768 14.2087 14.2113 14.3086 14.3107 14.3910 14.3924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9957 0.3204 0.1869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1618 ( 12967 PWs) bands (ev): -43.7889 -43.7889 -43.7889 -43.7889 -43.7616 -43.7616 -43.7616 -43.7616 -43.7301 -43.7301 -43.7301 -43.7301 -21.4187 -21.4187 -21.4159 -21.4159 -21.3859 -21.3859 -21.3824 -21.3824 -21.2950 -21.2950 -21.2943 -21.2943 -19.3945 -19.3945 -19.3821 -19.3821 -19.3623 -19.3623 -19.3487 -19.3487 -19.2825 -19.2825 -19.2806 -19.2806 -19.2686 -19.2685 -19.2684 -19.2684 -19.2490 -19.2489 -19.2478 -19.2478 -19.0969 -19.0969 -19.0951 -19.0951 -3.1220 -3.1220 -2.8956 -2.8956 -2.0007 -2.0005 -1.6536 -1.6526 -1.5665 -1.5654 -1.4998 -1.4991 -1.4828 -1.4820 -1.4313 -1.4310 -1.3422 -1.3421 -1.3313 -1.3312 -1.2858 -1.2857 -1.2779 -1.2779 4.7233 4.7262 5.1122 5.1193 5.5129 5.5250 5.6022 5.6068 5.6581 5.6685 5.7442 5.7450 5.7689 5.7723 5.8190 5.8263 5.8480 5.8616 5.9505 5.9548 6.5086 6.5125 6.5830 6.5896 6.8404 6.8446 6.9490 6.9550 7.1165 7.1315 7.2178 7.2300 7.3488 7.3635 7.4136 7.4216 7.4844 7.4968 7.5433 7.5557 7.7130 7.7366 7.8374 7.8496 7.9430 7.9609 7.9846 7.9869 8.0185 8.0238 8.1730 8.1799 8.2004 8.2068 8.5520 8.5598 8.5769 8.5879 8.6680 8.6708 8.7550 8.7714 8.8444 8.8684 8.9007 8.9116 8.9704 8.9763 9.0694 9.0862 9.2530 9.2685 9.6740 9.7059 9.7564 9.7810 9.8041 9.8196 9.8417 9.8745 10.0376 10.0537 10.0999 10.1202 10.3807 10.3837 10.5077 10.5267 10.6073 10.6297 10.8311 10.8425 11.1186 11.1851 11.2257 11.2726 11.4133 11.4663 11.5359 11.5747 11.8504 11.8526 11.9718 11.9728 13.4008 13.4028 13.4736 13.4772 13.5259 13.5275 13.5573 13.5586 13.5938 13.5994 13.6296 13.6307 13.7190 13.7219 13.8057 13.8123 13.8955 13.9044 14.0015 14.0045 14.1419 14.1431 14.1838 14.1928 14.2212 14.2273 14.2996 14.3087 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0519 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 12957 PWs) bands (ev): -43.7802 -43.7802 -43.7800 -43.7800 -43.7675 -43.7675 -43.7674 -43.7674 -43.7331 -43.7331 -43.7331 -43.7331 -21.4062 -21.4062 -21.3992 -21.3992 -21.3763 -21.3763 -21.3656 -21.3655 -21.3256 -21.3256 -21.3218 -21.3218 -19.4019 -19.4019 -19.3930 -19.3930 -19.3432 -19.3432 -19.3370 -19.3369 -19.2965 -19.2965 -19.2933 -19.2933 -19.2337 -19.2337 -19.2206 -19.2206 -19.2178 -19.2178 -19.2137 -19.2137 -19.1676 -19.1676 -19.1580 -19.1580 -2.7419 -2.7418 -2.2654 -2.2653 -2.1685 -2.1674 -1.9887 -1.9874 -1.7709 -1.7705 -1.7101 -1.7098 -1.6111 -1.6111 -1.4893 -1.4892 -1.4658 -1.4658 -1.4130 -1.4130 -1.3124 -1.3124 -1.2998 -1.2998 4.8023 4.8130 4.9446 4.9597 5.1142 5.1144 5.4548 5.4612 5.7742 5.7781 6.0445 6.0463 6.1507 6.1521 6.2926 6.2979 6.3993 6.4034 6.5694 6.5764 6.6204 6.6229 6.7055 6.7123 6.7783 6.7833 6.8291 6.8402 6.9028 6.9071 7.0069 7.0119 7.1365 7.1412 7.2418 7.2418 7.6005 7.6036 7.6108 7.6165 7.6243 7.6251 7.7049 7.7063 7.9174 7.9176 8.0290 8.0383 8.1267 8.1408 8.1576 8.1726 8.3123 8.3175 8.4388 8.4478 8.5038 8.5326 8.5552 8.5655 8.6319 8.6428 8.8798 8.8871 8.9815 8.9894 9.1807 9.1844 9.2936 9.3183 9.4954 9.4995 9.5246 9.5345 9.7434 9.7509 9.8011 9.8033 9.9358 9.9733 10.0117 10.0241 10.1251 10.1282 10.1611 10.1677 10.4753 10.4760 10.5227 10.5235 10.6296 10.6299 10.8493 10.8716 11.1771 11.1940 11.2987 11.3026 11.4257 11.4329 11.4700 11.4783 11.7017 11.7069 13.0632 13.0653 13.1112 13.1138 13.4994 13.5007 13.6475 13.6475 13.7162 13.7169 13.8807 13.8837 13.9376 13.9431 13.9850 13.9896 14.0072 14.0108 14.0488 14.0490 14.1145 14.1196 14.2361 14.2451 14.2996 14.3032 14.3394 14.3405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9947 0.0216 0.0128 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1618 ( 12977 PWs) bands (ev): -43.7802 -43.7802 -43.7802 -43.7802 -43.7675 -43.7675 -43.7675 -43.7675 -43.7331 -43.7331 -43.7331 -43.7331 -21.4062 -21.4062 -21.3992 -21.3992 -21.3763 -21.3763 -21.3656 -21.3656 -21.3256 -21.3256 -21.3218 -21.3218 -19.4019 -19.4019 -19.3930 -19.3930 -19.3432 -19.3432 -19.3370 -19.3369 -19.2965 -19.2965 -19.2933 -19.2933 -19.2338 -19.2338 -19.2206 -19.2206 -19.2178 -19.2178 -19.2137 -19.2137 -19.1676 -19.1676 -19.1580 -19.1580 -2.6732 -2.6731 -2.4809 -2.4805 -2.0710 -2.0705 -1.9371 -1.9350 -1.7838 -1.7820 -1.5997 -1.5992 -1.5592 -1.5580 -1.5283 -1.5265 -1.5161 -1.5154 -1.3954 -1.3949 -1.3741 -1.3737 -1.3256 -1.3256 4.8883 4.8955 4.9490 4.9571 5.2275 5.2303 5.5067 5.5156 5.7306 5.7410 5.8828 5.8879 6.0193 6.0255 6.1145 6.1214 6.3447 6.3461 6.3995 6.4032 6.5103 6.5124 6.5955 6.5980 6.8807 6.8846 6.9374 6.9394 7.0609 7.0632 7.1491 7.1562 7.3733 7.3801 7.4547 7.4595 7.5727 7.5777 7.6138 7.6204 7.7032 7.7131 7.7853 7.7906 7.8666 7.8727 7.9325 7.9372 8.0670 8.0735 8.1645 8.1798 8.2232 8.2366 8.2919 8.3105 8.5107 8.5248 8.5412 8.5536 8.7360 8.7437 8.9666 8.9732 9.0252 9.0442 9.0912 9.1213 9.3202 9.3349 9.4105 9.4235 9.6011 9.6217 9.7357 9.7639 9.7740 9.7901 9.8711 9.8812 10.0196 10.0361 10.0881 10.1032 10.1302 10.1366 10.3353 10.3447 10.5451 10.5695 10.6272 10.6700 10.9810 11.0091 11.1354 11.1373 11.2454 11.2547 11.3814 11.3867 11.5371 11.5431 11.6348 11.6387 13.2106 13.2125 13.2653 13.2781 13.4644 13.4649 13.5601 13.5859 13.6401 13.6471 13.7721 13.7737 13.9004 13.9028 13.9572 13.9636 14.0431 14.0508 14.0724 14.0810 14.1181 14.1235 14.1962 14.1990 14.2741 14.2776 14.4243 14.4272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.3629 0.2792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 12986 PWs) bands (ev): -43.7826 -43.7826 -43.7825 -43.7825 -43.7658 -43.7658 -43.7655 -43.7655 -43.7328 -43.7328 -43.7325 -43.7325 -21.4035 -21.4034 -21.4033 -21.4033 -21.3785 -21.3784 -21.3780 -21.3780 -21.3156 -21.3156 -21.3155 -21.3155 -19.3807 -19.3806 -19.3800 -19.3799 -19.3657 -19.3656 -19.3649 -19.3648 -19.2904 -19.2903 -19.2899 -19.2899 -19.2369 -19.2367 -19.2355 -19.2354 -19.2237 -19.2236 -19.2226 -19.2225 -19.1433 -19.1433 -19.1433 -19.1433 -2.8873 -2.8872 -2.3933 -2.3933 -2.1370 -2.1362 -1.7803 -1.7787 -1.7730 -1.7698 -1.5669 -1.5668 -1.5612 -1.5513 -1.5493 -1.5390 -1.5307 -1.5281 -1.4393 -1.4392 -1.2870 -1.2869 -1.2816 -1.2815 4.7365 4.7428 5.0186 5.0304 5.3821 5.3841 5.5326 5.5344 5.6236 5.6322 5.8344 5.8481 5.9489 5.9623 6.2098 6.2140 6.2349 6.2423 6.3786 6.3804 6.6347 6.6378 6.6539 6.6624 6.8205 6.8265 6.8876 6.8921 6.9051 6.9052 7.0447 7.0492 7.3448 7.3478 7.3753 7.3785 7.3904 7.3964 7.6328 7.6367 7.7872 7.8040 7.8597 7.8795 7.9320 7.9381 7.9610 7.9920 8.1483 8.1624 8.2051 8.2194 8.4175 8.4275 8.4917 8.5053 8.5115 8.5183 8.6201 8.6404 8.6840 8.6976 8.7242 8.7250 8.7931 8.7951 9.0359 9.0571 9.2480 9.2523 9.4923 9.4939 9.5237 9.5259 9.7903 9.7964 9.8141 9.8341 9.8507 9.8677 10.0263 10.0411 10.0877 10.0889 10.1420 10.1613 10.5202 10.5335 10.6533 10.6596 10.6848 10.6904 10.8191 10.8473 11.1657 11.1746 11.3328 11.3367 11.4311 11.4334 11.4377 11.4494 11.7513 11.7633 13.1013 13.1042 13.3890 13.3926 13.4431 13.4589 13.5271 13.5328 13.6940 13.6979 13.9305 13.9332 13.9757 13.9843 13.9860 13.9889 14.1312 14.1367 14.1540 14.1601 14.2284 14.2300 14.2625 14.2629 14.3202 14.3226 14.4165 14.4209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9530 0.9385 0.0146 0.0123 0.0090 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1618 ( 12980 PWs) bands (ev): -43.7826 -43.7826 -43.7825 -43.7825 -43.7656 -43.7656 -43.7656 -43.7656 -43.7327 -43.7327 -43.7326 -43.7326 -21.4034 -21.4034 -21.4033 -21.4033 -21.3784 -21.3784 -21.3780 -21.3780 -21.3156 -21.3155 -21.3155 -21.3155 -19.3807 -19.3807 -19.3800 -19.3799 -19.3657 -19.3656 -19.3649 -19.3648 -19.2903 -19.2902 -19.2901 -19.2900 -19.2369 -19.2368 -19.2355 -19.2354 -19.2236 -19.2236 -19.2226 -19.2225 -19.1433 -19.1433 -19.1433 -19.1433 -2.8138 -2.8138 -2.6083 -2.6083 -1.8933 -1.8910 -1.7584 -1.7455 -1.7390 -1.7366 -1.6887 -1.6728 -1.6556 -1.6488 -1.5531 -1.5524 -1.4299 -1.4293 -1.4143 -1.4140 -1.3270 -1.3265 -1.3175 -1.3172 4.8845 4.8900 5.0327 5.0394 5.4758 5.4780 5.4929 5.4952 5.6094 5.6131 5.8211 5.8253 5.8973 5.8991 5.9959 5.9970 6.0858 6.0879 6.2321 6.2352 6.5082 6.5105 6.5905 6.5938 6.8994 6.9015 7.0032 7.0063 7.0583 7.0607 7.1592 7.1619 7.4457 7.4571 7.4857 7.4982 7.6084 7.6243 7.6816 7.6868 7.7648 7.7757 7.8038 7.8139 7.8789 7.8874 7.9360 7.9402 8.0148 8.0335 8.1469 8.1528 8.4041 8.4106 8.4886 8.4908 8.5753 8.5804 8.6672 8.6703 8.7830 8.7893 8.7962 8.8022 8.9000 8.9065 8.9511 8.9579 9.1687 9.1942 9.3322 9.3398 9.5811 9.6096 9.6897 9.7595 9.8171 9.8257 9.8398 9.8688 10.0146 10.0402 10.0789 10.0966 10.1976 10.2527 10.3023 10.3568 10.5631 10.6004 10.6545 10.6859 10.9952 11.0341 11.1316 11.1459 11.2518 11.2859 11.3621 11.3825 11.5683 11.5736 11.6903 11.6952 13.2480 13.2491 13.4693 13.4757 13.5351 13.5429 13.6174 13.6210 13.6514 13.6550 13.7981 13.8058 13.8253 13.8341 13.8928 13.8989 14.1492 14.1533 14.1791 14.1900 14.2043 14.2234 14.2486 14.2562 14.2596 14.2808 14.3009 14.3095 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9984 0.7030 0.3449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 12998 PWs) bands (ev): -43.7758 -43.7758 -43.7757 -43.7757 -43.7707 -43.7707 -43.7706 -43.7706 -43.7346 -43.7346 -43.7345 -43.7345 -21.3910 -21.3910 -21.3909 -21.3909 -21.3694 -21.3693 -21.3692 -21.3691 -21.3375 -21.3375 -21.3374 -21.3374 -19.3805 -19.3805 -19.3803 -19.3803 -19.3389 -19.3386 -19.3385 -19.3383 -19.3227 -19.3227 -19.3225 -19.3225 -19.2142 -19.2140 -19.2134 -19.2132 -19.2001 -19.2000 -19.1997 -19.1997 -19.1833 -19.1833 -19.1828 -19.1828 -2.3981 -2.3967 -2.3217 -2.3198 -1.9566 -1.9536 -1.9498 -1.9421 -1.9312 -1.9224 -1.8015 -1.7991 -1.7919 -1.7886 -1.6233 -1.6230 -1.5908 -1.5907 -1.3522 -1.3520 -1.3517 -1.3514 -1.3065 -1.3065 4.9390 4.9400 4.9538 4.9539 5.2818 5.2829 5.5094 5.5107 5.8582 5.8595 6.0585 6.0676 6.0870 6.0889 6.2758 6.2822 6.3735 6.3799 6.5189 6.5201 6.5269 6.5296 6.5565 6.5613 6.6278 6.6343 6.6961 6.6997 6.9875 6.9893 7.0450 7.0455 7.2696 7.2787 7.3403 7.3448 7.6336 7.6346 7.6972 7.7099 7.7571 7.7639 7.7745 7.7749 7.9245 7.9252 7.9866 7.9868 8.0001 8.0013 8.0477 8.0481 8.3038 8.3095 8.3207 8.3226 8.6029 8.6276 8.7630 8.7708 8.8416 8.8436 8.9013 8.9129 9.1572 9.1582 9.2775 9.2936 9.3031 9.3141 9.4457 9.4593 9.6490 9.6546 9.7233 9.7347 9.7835 9.7952 9.8621 9.8823 9.9823 10.0061 10.0342 10.0434 10.1908 10.1947 10.3225 10.3274 10.4014 10.4025 10.4256 10.4276 10.9678 10.9764 10.9890 10.9959 11.3093 11.3150 11.3717 11.3759 11.3955 11.3961 11.5619 11.5680 13.1863 13.1865 13.2521 13.2555 13.4732 13.4739 13.5560 13.5588 13.7320 13.7341 13.7608 13.7694 13.8784 13.8806 13.9234 13.9247 13.9756 13.9821 14.0045 14.0314 14.0334 14.0454 14.2356 14.2640 14.3069 14.3106 14.3467 14.3707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9869 0.5392 0.4609 0.1681 0.1627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1618 ( 12996 PWs) bands (ev): -43.7759 -43.7759 -43.7758 -43.7758 -43.7706 -43.7706 -43.7706 -43.7706 -43.7345 -43.7345 -43.7345 -43.7345 -21.3910 -21.3909 -21.3909 -21.3909 -21.3694 -21.3693 -21.3692 -21.3691 -21.3375 -21.3375 -21.3375 -21.3374 -19.3804 -19.3804 -19.3803 -19.3803 -19.3388 -19.3386 -19.3386 -19.3384 -19.3227 -19.3227 -19.3226 -19.3226 -19.2141 -19.2141 -19.2134 -19.2133 -19.2000 -19.2000 -19.1997 -19.1997 -19.1833 -19.1833 -19.1828 -19.1828 -2.3483 -2.3451 -2.2900 -2.2839 -2.1418 -2.1342 -2.0923 -2.0879 -1.8394 -1.8391 -1.7455 -1.7452 -1.6377 -1.6365 -1.6102 -1.6092 -1.4631 -1.4626 -1.4352 -1.4347 -1.4234 -1.4230 -1.3493 -1.3493 4.9870 4.9882 5.0063 5.0072 5.3643 5.3659 5.5607 5.5652 5.7324 5.7395 5.9407 5.9450 6.0102 6.0123 6.2091 6.2106 6.3165 6.3203 6.3908 6.3956 6.4543 6.4572 6.4879 6.4908 6.7385 6.7422 6.7780 6.7784 7.1024 7.1043 7.1629 7.1689 7.3417 7.3459 7.3718 7.3749 7.5748 7.5771 7.6552 7.6578 7.7240 7.7293 7.7801 7.7839 7.9493 7.9545 8.0308 8.0336 8.0420 8.0455 8.1502 8.1574 8.2359 8.2412 8.3572 8.3697 8.7173 8.7338 8.8083 8.8117 8.8339 8.8429 8.9737 8.9916 9.1420 9.1549 9.2155 9.2344 9.2427 9.2788 9.4367 9.4437 9.5311 9.5541 9.6493 9.6928 9.7936 9.8069 9.8412 9.8578 9.9999 10.0135 10.0502 10.0672 10.1138 10.1543 10.2100 10.2424 10.3579 10.3706 10.4726 10.4908 10.9780 10.9903 11.0464 11.0464 11.2788 11.2928 11.3333 11.3449 11.4254 11.4339 11.4904 11.4991 13.2809 13.2858 13.3887 13.3961 13.5013 13.5194 13.5532 13.5797 13.6585 13.6729 13.7505 13.7565 13.7662 13.7868 13.8329 13.8385 13.8732 13.9014 13.9116 13.9286 13.9803 13.9896 14.1037 14.1101 14.4143 14.4153 14.5328 14.5473 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9974 0.9514 0.8932 0.0221 0.0119 0.0002 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 0.0000 0.0000 0.0000 the Fermi energy is 11.3738 ev ! total energy = -1162.15261104 Ry Harris-Foulkes estimate = -1162.15261104 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -315.86367947 Ry hartree contribution = 254.76942705 Ry xc contribution = -256.86760271 Ry ewald contribution = -844.18984588 Ry smearing contrib. (-TS) = -0.00091002 Ry convergence has been achieved in 13 iterations Writing output data file Nb3NiS6.save init_run : 10.04s CPU 6.52s WALL ( 1 calls) electrons : 284.93s CPU 210.66s WALL ( 1 calls) Called by init_run: wfcinit : 8.29s CPU 5.46s WALL ( 1 calls) potinit : 0.21s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 221.58s CPU 177.09s WALL ( 13 calls) sum_band : 51.96s CPU 27.09s WALL ( 13 calls) v_of_rho : 0.40s CPU 0.20s WALL ( 14 calls) v_h : 0.04s CPU 0.01s WALL ( 14 calls) v_xc : 0.36s CPU 0.19s WALL ( 14 calls) newd : 11.08s CPU 6.29s WALL ( 14 calls) mix_rho : 0.34s CPU 0.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.34s WALL ( 270 calls) cegterg : 211.29s CPU 171.80s WALL ( 130 calls) Called by sum_band: sum_band:bec : 11.07s CPU 5.60s WALL ( 130 calls) addusdens : 2.66s CPU 1.60s WALL ( 13 calls) Called by *egterg: h_psi : 133.64s CPU 92.95s WALL ( 646 calls) s_psi : 17.97s CPU 17.14s WALL ( 646 calls) g_psi : 0.09s CPU 0.11s WALL ( 506 calls) cdiaghg : 47.97s CPU 48.26s WALL ( 636 calls) cegterg:over : 7.18s CPU 7.10s WALL ( 506 calls) cegterg:upda : 4.88s CPU 4.88s WALL ( 506 calls) cegterg:last : 1.89s CPU 1.87s WALL ( 130 calls) cdiaghg:chol : 2.51s CPU 2.57s WALL ( 636 calls) cdiaghg:inve : 1.96s CPU 2.03s WALL ( 636 calls) cdiaghg:para : 4.24s CPU 4.24s WALL ( 1272 calls) Called by h_psi: h_psi:vloc : 98.67s CPU 65.14s WALL ( 646 calls) h_psi:vnl : 34.72s CPU 27.64s WALL ( 646 calls) add_vuspsi : 18.18s CPU 14.94s WALL ( 646 calls) General routines calbec : 27.22s CPU 18.17s WALL ( 776 calls) fft : 1.26s CPU 0.65s WALL ( 418 calls) ffts : 0.25s CPU 0.12s WALL ( 108 calls) fftw : 119.90s CPU 75.48s WALL ( 347788 calls) interpolate : 0.40s CPU 0.21s WALL ( 108 calls) Parallel routines fft_scatter : 72.47s CPU 49.23s WALL ( 348314 calls) PWSCF : 5m 3.06s CPU 4m 2.11s WALL This run was terminated on: 17:17:20 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=