Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:12:29 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 Fe.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 2418 1462 212 Max 31 22 7 2431 1492 221 Sum 2185 1561 433 174347 106253 15569 bravais-lattice index = 14 lattice parameter (alat) = 10.8867 a.u. unit-cell volume = 2366.5643 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 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)= 10.886711 celldm(2)= 1.000000 celldm(3)= 2.117861 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 2.117861 ) 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 0.472174 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 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 ) ( -1.0589307 ) 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 ) ( 1.0589307 ) 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 ) ( -1.0589307 ) 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 ) ( -1.0589307 ) 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 ) ( 1.0589307 ) 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 ) ( 1.0589307 ) 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 0.1573915), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1573915), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1573915), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1573915), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1573915), 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: 174347 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 106253 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 374, 200) NL pseudopotentials 1.94 Mb ( 187, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2420) G-vector shells 0.01 Mb ( 1225) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.57 Mb ( 374, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 4.15 Mb ( 680, 2, 200) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 165.99059, renormalised to 166.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.9 secs total energy = -1082.99719770 Ry Harris-Foulkes estimate = -1083.65926864 Ry estimated scf accuracy < 0.97884172 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 4.3 total cpu time spent up to now is 79.8 secs total energy = -1081.63820291 Ry Harris-Foulkes estimate = -1086.17067294 Ry estimated scf accuracy < 28.64184845 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 4.8 total cpu time spent up to now is 106.1 secs total energy = -1083.33166115 Ry Harris-Foulkes estimate = -1083.58773036 Ry estimated scf accuracy < 1.71807821 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 2.6 total cpu time spent up to now is 124.1 secs total energy = -1083.45316590 Ry Harris-Foulkes estimate = -1083.47514077 Ry estimated scf accuracy < 0.14326678 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-05, avg # of iterations = 4.2 total cpu time spent up to now is 144.6 secs total energy = -1083.46586821 Ry Harris-Foulkes estimate = -1083.48245869 Ry estimated scf accuracy < 0.06832690 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 2.9 total cpu time spent up to now is 161.6 secs total energy = -1083.47110966 Ry Harris-Foulkes estimate = -1083.47362609 Ry estimated scf accuracy < 0.01414673 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-06, avg # of iterations = 9.1 total cpu time spent up to now is 190.6 secs total energy = -1083.47207749 Ry Harris-Foulkes estimate = -1083.47390222 Ry estimated scf accuracy < 0.00714336 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 212.8 secs total energy = -1083.47295851 Ry Harris-Foulkes estimate = -1083.47300345 Ry estimated scf accuracy < 0.00039088 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 5.5 total cpu time spent up to now is 239.2 secs total energy = -1083.47301752 Ry Harris-Foulkes estimate = -1083.47304338 Ry estimated scf accuracy < 0.00014509 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-08, avg # of iterations = 1.8 total cpu time spent up to now is 257.0 secs total energy = -1083.47302818 Ry Harris-Foulkes estimate = -1083.47302955 Ry estimated scf accuracy < 0.00000570 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 4.4 total cpu time spent up to now is 286.0 secs total energy = -1083.47303037 Ry Harris-Foulkes estimate = -1083.47303062 Ry estimated scf accuracy < 0.00000088 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 303.8 secs total energy = -1083.47303045 Ry Harris-Foulkes estimate = -1083.47303047 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 4.1 total cpu time spent up to now is 331.2 secs total energy = -1083.47303047 Ry Harris-Foulkes estimate = -1083.47303048 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-12, avg # of iterations = 1.1 total cpu time spent up to now is 347.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13203 PWs) bands (ev): -44.1664 -44.1664 -44.1660 -44.1660 -44.1354 -44.1354 -44.1353 -44.1353 -44.0470 -44.0470 -44.0468 -44.0468 -21.7982 -21.7982 -21.7981 -21.7981 -21.7459 -21.7459 -21.7459 -21.7459 -21.6247 -21.6247 -21.6247 -21.6247 -19.7643 -19.7643 -19.7643 -19.7643 -19.6847 -19.6847 -19.6844 -19.6844 -19.6822 -19.6822 -19.6822 -19.6822 -19.6600 -19.6600 -19.6596 -19.6596 -19.5784 -19.5784 -19.5783 -19.5783 -19.4194 -19.4194 -19.4193 -19.4193 -3.6686 -3.6686 -3.2661 -3.2661 -2.6061 -2.6061 -1.9840 -1.9840 -1.7638 -1.7638 -1.7498 -1.7498 -1.7068 -1.7068 -1.6938 -1.6938 -1.6627 -1.6627 -1.6571 -1.6571 -1.6467 -1.6467 -1.6423 -1.6423 4.1365 4.1365 5.2383 5.2383 5.2532 5.2532 5.2689 5.2689 5.2826 5.2826 5.2830 5.2830 5.5599 5.5599 5.7201 5.7201 5.9939 5.9939 6.0589 6.0589 6.1029 6.1029 6.1857 6.1857 6.2258 6.2258 6.2686 6.2686 6.4804 6.4804 6.5175 6.5175 6.8245 6.8245 6.8617 6.8617 6.8868 6.8868 7.0877 7.0877 7.3417 7.3417 7.6176 7.6176 7.6364 7.6364 7.6830 7.6830 7.8832 7.8832 7.9328 7.9328 7.9400 7.9400 8.1635 8.1635 8.1689 8.1689 8.2020 8.2020 8.2083 8.2083 8.7789 8.7789 8.8362 8.8362 8.9761 8.9761 9.0450 9.0450 9.5434 9.5434 9.8731 9.8731 10.3235 10.3235 10.3349 10.3349 10.3490 10.3490 10.3550 10.3550 10.5795 10.5795 10.8455 10.8455 10.8513 10.8513 10.9206 10.9206 10.9331 10.9331 11.1924 11.1924 11.2747 11.2747 11.6917 11.6917 11.7191 11.7191 11.7775 11.7775 11.7852 11.7852 12.6796 12.6796 12.7592 12.7592 12.7793 12.7793 12.7985 12.7985 13.3985 13.3985 13.4127 13.4127 13.4551 13.4551 13.4649 13.4649 13.4999 13.4999 13.5096 13.5096 13.8371 13.8371 13.8593 13.8593 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 13239 PWs) bands (ev): -44.1664 -44.1664 -44.1663 -44.1663 -44.1354 -44.1354 -44.1354 -44.1354 -44.0470 -44.0470 -44.0470 -44.0470 -21.7982 -21.7982 -21.7982 -21.7981 -21.7460 -21.7459 -21.7459 -21.7459 -21.6247 -21.6247 -21.6247 -21.6247 -19.7643 -19.7643 -19.7643 -19.7643 -19.6847 -19.6845 -19.6845 -19.6844 -19.6822 -19.6822 -19.6822 -19.6822 -19.6600 -19.6598 -19.6598 -19.6596 -19.5784 -19.5784 -19.5784 -19.5783 -19.4194 -19.4194 -19.4194 -19.4194 -3.5975 -3.5975 -3.4111 -3.4111 -2.4095 -2.4095 -2.1135 -2.1135 -1.7685 -1.7626 -1.7514 -1.7425 -1.7106 -1.7058 -1.6954 -1.6828 -1.6709 -1.6690 -1.6610 -1.6555 -1.6479 -1.6433 -1.6411 -1.6376 4.3810 4.3816 4.9776 4.9807 5.2334 5.2345 5.2445 5.2486 5.2488 5.2507 5.2579 5.2652 5.4796 5.4835 5.6472 5.6714 5.9422 5.9771 6.1132 6.1286 6.1289 6.1600 6.1725 6.2025 6.2478 6.2732 6.2910 6.3171 6.3314 6.3663 6.5569 6.5927 6.6038 6.6347 6.8522 6.8899 7.1200 7.1303 7.3815 7.4132 7.4266 7.4309 7.4971 7.5255 7.6118 7.6223 7.7489 7.7503 7.8403 7.8417 7.9009 7.9024 8.0199 8.0203 8.1768 8.1853 8.1948 8.2061 8.2609 8.2669 8.2743 8.2780 8.7854 8.8333 8.8387 8.8442 8.8791 8.9069 8.9370 8.9524 8.9717 9.0188 10.2218 10.2245 10.3149 10.3318 10.3383 10.3387 10.3438 10.3472 10.3512 10.3613 10.4926 10.4948 10.8471 10.8527 10.8529 10.8754 10.9152 10.9190 10.9306 10.9431 11.0777 11.1803 11.3477 11.4022 11.5443 11.5985 11.8009 11.8024 11.8044 11.8046 11.8116 11.8485 12.7025 12.7045 12.7403 12.7428 12.7891 12.7916 12.7976 12.7999 13.4024 13.4114 13.4166 13.4294 13.4384 13.4529 13.4720 13.4893 13.5056 13.5283 13.6028 13.6109 13.7643 13.7849 13.7887 13.7931 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 0.9542 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13261 PWs) bands (ev): -44.1632 -44.1632 -44.1629 -44.1629 -44.1378 -44.1378 -44.1378 -44.1378 -44.0481 -44.0481 -44.0480 -44.0480 -21.7919 -21.7919 -21.7902 -21.7902 -21.7452 -21.7452 -21.7430 -21.7430 -21.6348 -21.6348 -21.6343 -21.6343 -19.7650 -19.7650 -19.7553 -19.7553 -19.7256 -19.7255 -19.7150 -19.7150 -19.6540 -19.6540 -19.6523 -19.6523 -19.6322 -19.6322 -19.6319 -19.6319 -19.5730 -19.5730 -19.5725 -19.5725 -19.4511 -19.4511 -19.4494 -19.4494 -3.4979 -3.4979 -3.1067 -3.1067 -2.5299 -2.5298 -1.9471 -1.9470 -1.9314 -1.9312 -1.8482 -1.8480 -1.8099 -1.8095 -1.7782 -1.7776 -1.7723 -1.7717 -1.7319 -1.7317 -1.6574 -1.6574 -1.6487 -1.6486 4.3109 4.3131 4.9678 4.9813 5.2417 5.2617 5.2892 5.2921 5.4280 5.4356 5.4788 5.4788 5.4890 5.4939 5.5105 5.5191 5.6274 5.6281 5.8033 5.8042 6.2313 6.2319 6.4120 6.4124 6.4348 6.4376 6.5293 6.5327 6.7691 6.7735 6.9090 6.9148 7.0451 7.0456 7.0671 7.0804 7.1705 7.1808 7.1997 7.2055 7.2317 7.2466 7.4422 7.4756 7.6284 7.6350 7.6414 7.6469 7.7030 7.7164 7.8998 7.9251 7.9996 7.9997 8.1190 8.1476 8.2158 8.2177 8.3260 8.3397 8.4021 8.4261 8.5099 8.5170 8.6150 8.6235 8.6547 8.6562 8.7712 8.7737 9.5979 9.6141 9.6423 9.6444 10.2266 10.2514 10.2516 10.2633 10.2818 10.3103 10.3359 10.3463 10.4902 10.5469 10.6087 10.6106 10.6758 10.6824 10.7905 10.7970 10.9037 10.9049 10.9304 10.9329 11.1998 11.2095 11.5874 11.6017 11.6450 11.6613 11.6909 11.7064 11.8879 11.8958 13.0213 13.0237 13.0439 13.0480 13.1893 13.1910 13.2226 13.2231 13.2775 13.2785 13.2991 13.3034 13.3273 13.3280 13.4645 13.4647 13.7072 13.7147 13.7937 13.7997 13.8236 13.8241 13.8451 13.8506 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 0.0026 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 13258 PWs) bands (ev): -44.1632 -44.1632 -44.1629 -44.1629 -44.1378 -44.1378 -44.1377 -44.1377 -44.0481 -44.0481 -44.0480 -44.0480 -21.7919 -21.7919 -21.7902 -21.7902 -21.7452 -21.7452 -21.7430 -21.7430 -21.6348 -21.6348 -21.6343 -21.6343 -19.7650 -19.7650 -19.7553 -19.7553 -19.7255 -19.7255 -19.7150 -19.7150 -19.6540 -19.6539 -19.6523 -19.6523 -19.6322 -19.6322 -19.6319 -19.6319 -19.5730 -19.5730 -19.5725 -19.5725 -19.4511 -19.4511 -19.4494 -19.4494 -3.4297 -3.4297 -3.2499 -3.2499 -2.3417 -2.3416 -2.0667 -2.0665 -1.9185 -1.9183 -1.8570 -1.8563 -1.8432 -1.8420 -1.7926 -1.7921 -1.7248 -1.7238 -1.7023 -1.7015 -1.6749 -1.6742 -1.6650 -1.6644 4.5256 4.5277 4.9255 4.9330 5.2248 5.2417 5.2937 5.3002 5.3381 5.3533 5.4287 5.4311 5.4562 5.4604 5.4943 5.5044 5.5310 5.5437 5.6216 5.6263 6.2272 6.2371 6.2900 6.3022 6.4932 6.4967 6.5917 6.5955 6.8987 6.9107 6.9786 6.9923 7.0882 7.1024 7.1605 7.1685 7.2196 7.2364 7.2554 7.2711 7.3496 7.3771 7.4996 7.5165 7.5785 7.5915 7.6251 7.6320 7.6583 7.6595 7.8779 7.8823 7.9427 7.9482 8.2014 8.2115 8.2339 8.2443 8.2883 8.2962 8.3976 8.4069 8.5136 8.5208 8.5882 8.5967 8.6244 8.6283 8.8218 8.8301 9.0795 9.0895 10.0164 10.0277 10.2077 10.2286 10.2386 10.2490 10.2969 10.3225 10.3467 10.3703 10.4021 10.4269 10.6086 10.6423 10.6708 10.6849 10.7343 10.7726 10.8096 10.8433 11.0642 11.0993 11.3168 11.3312 11.3930 11.4131 11.5888 11.6038 11.8087 11.8114 11.8847 11.8860 13.0946 13.0990 13.1427 13.1452 13.1831 13.1862 13.2136 13.2177 13.2572 13.2589 13.2606 13.2650 13.4107 13.4149 13.5095 13.5140 13.6173 13.6278 13.7095 13.7124 13.8112 13.8195 13.8496 13.8556 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 0.9825 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13270 PWs) bands (ev): -44.1560 -44.1560 -44.1559 -44.1559 -44.1435 -44.1435 -44.1433 -44.1433 -44.0498 -44.0498 -44.0496 -44.0496 -21.7785 -21.7785 -21.7742 -21.7742 -21.7428 -21.7428 -21.7371 -21.7371 -21.6554 -21.6554 -21.6541 -21.6541 -19.7685 -19.7685 -19.7594 -19.7594 -19.7129 -19.7129 -19.7064 -19.7063 -19.6576 -19.6576 -19.6537 -19.6537 -19.5991 -19.5991 -19.5915 -19.5915 -19.5566 -19.5566 -19.5541 -19.5541 -19.5118 -19.5118 -19.5055 -19.5055 -3.0387 -3.0386 -2.6890 -2.6890 -2.4568 -2.4562 -2.2917 -2.2909 -2.1812 -2.1810 -2.0220 -2.0220 -1.9594 -1.9594 -1.8822 -1.8821 -1.8496 -1.8495 -1.8061 -1.8061 -1.7310 -1.7309 -1.6984 -1.6984 4.6333 4.6443 4.7418 4.7569 4.8211 4.8214 5.1662 5.1719 5.4999 5.5035 5.6990 5.7001 5.8829 5.8842 5.9610 5.9663 6.0366 6.0412 6.2566 6.2584 6.2629 6.2709 6.4017 6.4086 6.4361 6.4410 6.4954 6.5010 6.6279 6.6289 6.6412 6.6419 6.7865 6.7904 6.9240 6.9241 7.2911 7.2928 7.3254 7.3274 7.3980 7.3989 7.4213 7.4233 7.5971 7.6013 7.6860 7.6873 7.8690 7.8815 7.8873 7.8909 8.0286 8.0366 8.1643 8.1655 8.2259 8.2283 8.2427 8.2464 8.4872 8.4939 8.5241 8.5358 8.7071 8.7246 8.8002 8.8003 9.0730 9.0849 9.3696 9.3803 9.5751 9.5970 9.9204 9.9369 10.0660 10.0757 10.0888 10.1077 10.1255 10.1304 10.2583 10.2692 10.4038 10.4279 10.4691 10.4770 10.5595 10.5625 10.7161 10.7167 10.9975 11.0074 11.2453 11.2540 11.4124 11.4193 11.6271 11.6331 11.6962 11.6965 12.0567 12.0585 12.7833 12.7842 12.8610 12.8621 13.1562 13.1597 13.2837 13.2839 13.4496 13.4504 13.5601 13.5620 13.5712 13.5720 13.6486 13.6531 13.6551 13.6629 13.7286 13.7305 13.7806 13.7818 13.8330 13.8342 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 0.9999 0.9997 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1574 ( 13286 PWs) bands (ev): -44.1560 -44.1560 -44.1559 -44.1559 -44.1435 -44.1435 -44.1434 -44.1434 -44.0498 -44.0498 -44.0497 -44.0497 -21.7785 -21.7785 -21.7742 -21.7742 -21.7428 -21.7428 -21.7371 -21.7371 -21.6554 -21.6554 -21.6541 -21.6541 -19.7685 -19.7685 -19.7594 -19.7594 -19.7129 -19.7129 -19.7064 -19.7063 -19.6576 -19.6576 -19.6537 -19.6537 -19.5991 -19.5991 -19.5915 -19.5915 -19.5566 -19.5566 -19.5541 -19.5541 -19.5118 -19.5118 -19.5055 -19.5055 -2.9808 -2.9807 -2.8249 -2.8247 -2.3980 -2.3971 -2.2861 -2.2841 -2.1453 -2.1439 -1.9558 -1.9530 -1.9417 -1.9371 -1.9178 -1.9144 -1.8979 -1.8966 -1.7821 -1.7817 -1.7673 -1.7670 -1.7185 -1.7184 4.6925 4.7001 4.7332 4.7425 4.9525 4.9549 5.2184 5.2292 5.4333 5.4449 5.5914 5.5933 5.6762 5.6799 5.8057 5.8109 6.0550 6.0589 6.1183 6.1266 6.2104 6.2147 6.2762 6.2787 6.5555 6.5606 6.6088 6.6110 6.6687 6.6724 6.7815 6.7842 7.0298 7.0374 7.1403 7.1458 7.2888 7.2956 7.3306 7.3422 7.3766 7.3811 7.4250 7.4379 7.5301 7.5357 7.6614 7.6666 7.8568 7.8605 7.8798 7.8850 7.9856 7.9915 8.0753 8.0846 8.2006 8.2184 8.2434 8.2555 8.4418 8.4479 8.6347 8.6503 8.7343 8.7481 8.8176 8.8293 9.0483 9.0549 9.1788 9.1911 9.6538 9.6740 9.8427 9.8669 9.9817 9.9915 10.0378 10.0467 10.2299 10.2370 10.2966 10.3066 10.4382 10.4485 10.4580 10.4670 10.5827 10.6124 10.6440 10.6728 11.1154 11.1313 11.2337 11.2400 11.4093 11.4129 11.5193 11.5257 11.7949 11.7969 11.9501 11.9537 12.9037 12.9219 12.9590 12.9646 13.1252 13.1304 13.2316 13.2493 13.3161 13.3220 13.4719 13.4755 13.5675 13.5711 13.6205 13.6294 13.6859 13.6934 13.7434 13.7495 13.7917 13.7973 13.8225 13.8316 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 0.5658 0.2888 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 13328 PWs) bands (ev): -44.1581 -44.1581 -44.1578 -44.1578 -44.1420 -44.1420 -44.1420 -44.1420 -44.0496 -44.0496 -44.0495 -44.0495 -21.7782 -21.7782 -21.7781 -21.7780 -21.7427 -21.7426 -21.7425 -21.7424 -21.6501 -21.6501 -21.6501 -21.6501 -19.7503 -19.7502 -19.7500 -19.7499 -19.7298 -19.7297 -19.7295 -19.7294 -19.6558 -19.6558 -19.6555 -19.6554 -19.6010 -19.6009 -19.6007 -19.6006 -19.5592 -19.5591 -19.5591 -19.5590 -19.4934 -19.4934 -19.4934 -19.4934 -3.1834 -3.1833 -2.8192 -2.8192 -2.3964 -2.3959 -2.1153 -2.1141 -2.1125 -2.1104 -1.9568 -1.9561 -1.9505 -1.9502 -1.8836 -1.8830 -1.8804 -1.8803 -1.8680 -1.8678 -1.6927 -1.6927 -1.6882 -1.6881 4.5718 4.5775 4.8209 4.8318 5.0950 5.0977 5.2249 5.2278 5.3077 5.3157 5.5567 5.5695 5.6663 5.6790 5.8813 5.8847 5.9246 5.9304 5.9694 5.9698 6.2846 6.2891 6.3285 6.3382 6.4599 6.4620 6.5578 6.5586 6.6521 6.6553 6.7282 6.7299 6.9829 6.9838 7.0721 7.0778 7.0803 7.0840 7.4376 7.4451 7.4475 7.4637 7.5165 7.5405 7.7288 7.7479 7.7585 7.7768 7.8315 7.8398 7.8873 7.8994 8.1694 8.1986 8.2095 8.2168 8.2621 8.2668 8.2968 8.2997 8.3581 8.3758 8.3918 8.3919 8.4595 8.4595 8.7419 8.7828 8.8653 8.8782 9.3783 9.3839 9.5777 9.6046 9.9920 10.0180 10.0754 10.0951 10.1017 10.1042 10.1942 10.2024 10.3503 10.3629 10.4795 10.4820 10.4961 10.5064 10.5427 10.5502 10.7532 10.7565 10.9951 11.0037 11.2777 11.2817 11.3759 11.3775 11.5734 11.5855 11.7544 11.7657 11.9237 11.9434 12.8258 12.8280 13.1205 13.1252 13.1347 13.1500 13.2292 13.2321 13.3655 13.3714 13.5609 13.5643 13.6288 13.6447 13.6924 13.6928 13.7389 13.7480 13.8094 13.8173 13.8724 13.8744 13.8763 13.8855 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 13303 PWs) bands (ev): -44.1579 -44.1579 -44.1579 -44.1579 -44.1419 -44.1419 -44.1419 -44.1419 -44.0495 -44.0495 -44.0495 -44.0495 -21.7782 -21.7781 -21.7781 -21.7781 -21.7427 -21.7427 -21.7425 -21.7425 -21.6501 -21.6501 -21.6501 -21.6501 -19.7502 -19.7502 -19.7499 -19.7499 -19.7298 -19.7297 -19.7295 -19.7294 -19.6557 -19.6557 -19.6556 -19.6555 -19.6010 -19.6009 -19.6007 -19.6006 -19.5592 -19.5591 -19.5590 -19.5590 -19.4934 -19.4934 -19.4934 -19.4934 -3.1217 -3.1217 -2.9571 -2.9571 -2.2303 -2.2289 -2.0974 -2.0892 -2.0867 -2.0860 -2.0381 -2.0254 -2.0163 -2.0114 -1.9706 -1.9691 -1.8055 -1.8046 -1.7966 -1.7958 -1.7241 -1.7237 -1.7184 -1.7180 4.7116 4.7168 4.8424 4.8489 5.1705 5.1724 5.1833 5.1865 5.2774 5.2822 5.4948 5.4982 5.6214 5.6268 5.6997 5.7073 5.7987 5.8011 5.9071 5.9091 6.2051 6.2099 6.2726 6.2779 6.5321 6.5365 6.6141 6.6182 6.7692 6.7699 6.8554 6.8568 7.1138 7.1257 7.1685 7.1788 7.2782 7.2916 7.3577 7.3655 7.3887 7.4036 7.5569 7.5719 7.6809 7.6867 7.7055 7.7234 7.7630 7.7826 7.8182 7.8350 8.1539 8.1606 8.2216 8.2233 8.2780 8.2814 8.3657 8.3762 8.4404 8.4521 8.4808 8.5230 8.5523 8.5785 8.6137 8.6258 8.8007 8.8074 9.0530 9.0611 9.7439 9.7600 9.9042 9.9230 10.0252 10.0329 10.1177 10.1241 10.2664 10.2843 10.3681 10.3879 10.4392 10.4608 10.4775 10.4966 10.5737 10.6281 10.6740 10.7092 11.0956 11.1127 11.2726 11.2778 11.3716 11.3802 11.5239 11.5299 11.7709 11.7800 11.8473 11.8541 12.9531 12.9537 13.1708 13.1817 13.2416 13.2674 13.2775 13.2876 13.3409 13.3483 13.4433 13.4519 13.5519 13.5580 13.5620 13.5652 13.7892 13.7908 13.8197 13.8366 13.8538 13.8603 13.8615 13.8893 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 0.8478 0.6141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13302 PWs) bands (ev): -44.1523 -44.1523 -44.1523 -44.1523 -44.1467 -44.1467 -44.1467 -44.1467 -44.0504 -44.0504 -44.0504 -44.0504 -21.7651 -21.7651 -21.7650 -21.7650 -21.7446 -21.7445 -21.7444 -21.7443 -21.6619 -21.6619 -21.6619 -21.6618 -19.7482 -19.7482 -19.7480 -19.7480 -19.7085 -19.7084 -19.7082 -19.7081 -19.6793 -19.6792 -19.6791 -19.6791 -19.5884 -19.5882 -19.5882 -19.5880 -19.5427 -19.5426 -19.5426 -19.5425 -19.5222 -19.5221 -19.5220 -19.5220 -2.6871 -2.6861 -2.6353 -2.6340 -2.3645 -2.3642 -2.3639 -2.3637 -2.2334 -2.2326 -2.1270 -2.1255 -2.1018 -2.1002 -2.0257 -2.0256 -1.9198 -1.9198 -1.7806 -1.7801 -1.7757 -1.7751 -1.7166 -1.7165 4.7448 4.7454 4.7826 4.7832 5.0032 5.0042 5.2006 5.2017 5.5725 5.5747 5.7412 5.7473 5.7585 5.7606 5.9789 5.9847 6.0856 6.0865 6.2164 6.2222 6.2486 6.2530 6.2708 6.2753 6.2901 6.3012 6.3526 6.3558 6.5872 6.5887 6.6096 6.6102 6.9097 6.9149 6.9175 6.9205 7.3606 7.3624 7.4413 7.4466 7.4498 7.4573 7.4643 7.4653 7.6436 7.6467 7.6832 7.6867 7.7331 7.7414 7.8137 7.8299 8.0646 8.0725 8.1626 8.1637 8.3461 8.3490 8.4884 8.4978 8.5489 8.5547 8.6253 8.6334 8.8751 8.8810 9.0141 9.0448 9.1339 9.1516 9.2155 9.2244 9.5493 9.5494 9.6629 9.6636 9.8900 9.8963 9.9926 9.9975 10.0389 10.0405 10.0606 10.0676 10.4184 10.4274 10.4624 10.4701 10.5638 10.5680 10.6384 10.6390 11.0603 11.0625 11.0754 11.0806 11.5185 11.5200 11.6023 11.6023 11.6546 11.6576 11.8809 11.8856 12.9539 12.9577 12.9744 12.9769 13.1630 13.1643 13.2379 13.2434 13.4067 13.4080 13.4729 13.4786 13.5845 13.5860 13.6041 13.6063 13.6677 13.6734 13.7029 13.7092 13.7113 13.7380 13.8548 13.8783 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 0.9868 0.9846 0.9611 0.9439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 13295 PWs) bands (ev): -44.1522 -44.1522 -44.1522 -44.1522 -44.1467 -44.1467 -44.1466 -44.1466 -44.0504 -44.0504 -44.0503 -44.0503 -21.7651 -21.7651 -21.7650 -21.7650 -21.7445 -21.7444 -21.7444 -21.7444 -21.6619 -21.6619 -21.6619 -21.6618 -19.7482 -19.7482 -19.7481 -19.7481 -19.7085 -19.7084 -19.7083 -19.7082 -19.6792 -19.6792 -19.6791 -19.6791 -19.5884 -19.5883 -19.5881 -19.5881 -19.5427 -19.5426 -19.5426 -19.5425 -19.5222 -19.5221 -19.5220 -19.5220 -2.6434 -2.6403 -2.6027 -2.5972 -2.4874 -2.4810 -2.4602 -2.4563 -2.1796 -2.1794 -2.1017 -2.1015 -2.0066 -2.0056 -1.9862 -1.9853 -1.8461 -1.8457 -1.8407 -1.8399 -1.8347 -1.8340 -1.7514 -1.7514 4.7863 4.7876 4.8266 4.8293 5.0736 5.0745 5.2522 5.2583 5.4243 5.4316 5.6035 5.6068 5.7288 5.7304 5.9168 5.9180 6.0566 6.0605 6.1301 6.1337 6.1750 6.1807 6.1883 6.1931 6.3820 6.3852 6.4179 6.4197 6.7166 6.7221 6.7605 6.7641 6.9274 6.9286 6.9490 6.9496 7.3388 7.3404 7.3926 7.3929 7.4314 7.4351 7.4779 7.4830 7.6295 7.6318 7.7002 7.7047 7.8586 7.8730 7.9071 7.9109 8.0193 8.0225 8.1289 8.1350 8.4688 8.4765 8.5166 8.5241 8.5500 8.5559 8.6815 8.6952 8.8596 8.8725 8.9138 8.9207 8.9562 8.9710 9.1762 9.1801 9.4897 9.5039 9.6025 9.6082 9.8983 9.9059 9.9656 9.9773 10.0646 10.0844 10.1178 10.1379 10.4515 10.4584 10.4785 10.4797 10.5570 10.5632 10.5975 10.6009 11.0862 11.0916 11.1035 11.1054 11.5117 11.5134 11.5483 11.5527 11.7036 11.7145 11.8013 11.8124 13.0274 13.0407 13.0906 13.0970 13.2084 13.2118 13.2261 13.2485 13.3706 13.3893 13.4239 13.4335 13.4556 13.4754 13.5244 13.5280 13.5652 13.5751 13.6107 13.6354 13.6560 13.6719 13.7822 13.7924 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 0.9178 0.8824 0.7581 0.7312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1190 ev ! total energy = -1083.47303047 Ry Harris-Foulkes estimate = -1083.47303047 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -299.19885486 Ry hartree contribution = 235.80790307 Ry xc contribution = -234.74241978 Ry ewald contribution = -785.33884794 Ry smearing contrib. (-TS) = -0.00081097 Ry convergence has been achieved in 14 iterations Writing output data file Nb3FeS6.save init_run : 14.20s CPU 9.88s WALL ( 1 calls) electrons : 435.77s CPU 334.46s WALL ( 1 calls) Called by init_run: wfcinit : 12.07s CPU 8.67s WALL ( 1 calls) potinit : 0.44s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 334.19s CPU 281.36s WALL ( 15 calls) sum_band : 88.14s CPU 45.61s WALL ( 15 calls) v_of_rho : 0.59s CPU 0.30s WALL ( 15 calls) v_h : 0.07s CPU 0.03s WALL ( 15 calls) v_xc : 0.52s CPU 0.27s WALL ( 15 calls) newd : 12.79s CPU 7.11s WALL ( 15 calls) mix_rho : 0.51s CPU 0.28s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.38s WALL ( 310 calls) cegterg : 322.04s CPU 275.09s WALL ( 150 calls) Called by sum_band: sum_band:bec : 12.70s CPU 6.44s WALL ( 150 calls) addusdens : 3.11s CPU 1.87s WALL ( 15 calls) Called by *egterg: h_psi : 207.65s CPU 158.33s WALL ( 721 calls) s_psi : 18.08s CPU 18.05s WALL ( 721 calls) g_psi : 0.14s CPU 0.11s WALL ( 561 calls) cdiaghg : 83.49s CPU 83.78s WALL ( 701 calls) cegterg:over : 9.10s CPU 9.10s WALL ( 561 calls) cegterg:upda : 5.30s CPU 5.29s WALL ( 561 calls) cegterg:last : 2.30s CPU 2.33s WALL ( 150 calls) cdiaghg:chol : 2.85s CPU 2.96s WALL ( 701 calls) cdiaghg:inve : 2.59s CPU 2.52s WALL ( 701 calls) cdiaghg:para : 6.40s CPU 6.48s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 178.27s CPU 129.31s WALL ( 721 calls) h_psi:vnl : 29.15s CPU 28.84s WALL ( 721 calls) add_vuspsi : 14.12s CPU 14.14s WALL ( 721 calls) General routines calbec : 29.25s CPU 21.94s WALL ( 871 calls) fft : 2.01s CPU 1.07s WALL ( 459 calls) ffts : 0.39s CPU 0.18s WALL ( 120 calls) fftw : 229.44s CPU 154.88s WALL ( 362708 calls) interpolate : 0.80s CPU 0.40s WALL ( 120 calls) Parallel routines fft_scatter : 179.25s CPU 127.17s WALL ( 363287 calls) PWSCF : 7m43.07s CPU 5m59.35s WALL This run was terminated on: 7:18:29 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=