Program PWSCF v.5.1.1 starts on 6Nov2015 at 2:10:32 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 169 47 14 6847 1027 160 Max 170 48 15 6850 1046 162 Sum 8137 2299 673 328693 49659 7721 bravais-lattice index = 14 lattice parameter (alat) = 12.1245 a.u. unit-cell volume = 854.7735 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.124482 celldm(2)= 1.000000 celldm(3)= 0.553772 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 0.553772 ) 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 1.805798 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Si 4.00 28.08550 Si( 1.00) Mn 15.00 54.93800 Mn( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2257247), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4514495), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6771742), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.9028990), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2257247), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4514495), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6771742), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.9028990), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2257247), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4514495), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6771742), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.9028990), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2257247), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4514495), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6771742), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.9028990), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2257247), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4514495), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6771742), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.9028990), wk = 0.0300000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0600000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0600000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0300000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0600000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0600000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0300000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0600000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0600000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0300000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0600000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0600000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0300000 Dense grid: 328693 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 49659 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 258, 116) NL pseudopotentials 0.60 Mb ( 129, 306) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6850) G-vector shells 0.02 Mb ( 3001) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 258, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 95.99288, renormalised to 96.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 54.8 secs per-process dynamical memory: 86.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 88.8 secs total energy = -1018.96052563 Ry Harris-Foulkes estimate = -1019.61716848 Ry estimated scf accuracy < 1.40993014 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 5.2 total cpu time spent up to now is 140.4 secs total energy = -1018.56200929 Ry Harris-Foulkes estimate = -1020.36012799 Ry estimated scf accuracy < 14.44895816 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 4.2 total cpu time spent up to now is 184.9 secs total energy = -1019.44666160 Ry Harris-Foulkes estimate = -1019.47213270 Ry estimated scf accuracy < 0.10628444 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.4 total cpu time spent up to now is 215.8 secs total energy = -1019.45622369 Ry Harris-Foulkes estimate = -1019.45728045 Ry estimated scf accuracy < 0.00648145 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 4.5 total cpu time spent up to now is 261.3 secs total energy = -1019.45693156 Ry Harris-Foulkes estimate = -1019.45755005 Ry estimated scf accuracy < 0.00219292 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 3.0 total cpu time spent up to now is 297.2 secs total energy = -1019.45717148 Ry Harris-Foulkes estimate = -1019.45739841 Ry estimated scf accuracy < 0.00086504 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 328.4 secs total energy = -1019.45725556 Ry Harris-Foulkes estimate = -1019.45727506 Ry estimated scf accuracy < 0.00006539 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 3.4 total cpu time spent up to now is 369.5 secs total energy = -1019.45728225 Ry Harris-Foulkes estimate = -1019.45727041 Ry estimated scf accuracy < 0.00000440 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.8 total cpu time spent up to now is 403.6 secs total energy = -1019.45728259 Ry Harris-Foulkes estimate = -1019.45728289 Ry estimated scf accuracy < 0.00000169 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.5 total cpu time spent up to now is 446.0 secs total energy = -1019.45728409 Ry Harris-Foulkes estimate = -1019.45728344 Ry estimated scf accuracy < 0.00000185 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 485.1 secs total energy = -1019.45728698 Ry Harris-Foulkes estimate = -1019.45728475 Ry estimated scf accuracy < 0.00000049 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 3.2 total cpu time spent up to now is 525.4 secs total energy = -1019.45728972 Ry Harris-Foulkes estimate = -1019.45728723 Ry estimated scf accuracy < 0.00000023 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.0 total cpu time spent up to now is 561.5 secs total energy = -1019.45728994 Ry Harris-Foulkes estimate = -1019.45728979 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.2 total cpu time spent up to now is 604.0 secs total energy = -1019.45729399 Ry Harris-Foulkes estimate = -1019.45729006 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 641.5 secs total energy = -1019.45729487 Ry Harris-Foulkes estimate = -1019.45729401 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 679.7 secs total energy = -1019.45729541 Ry Harris-Foulkes estimate = -1019.45729488 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 3.1 total cpu time spent up to now is 721.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6227 PWs) bands (ev): -62.4929 -62.4929 -62.4782 -62.4782 -62.4781 -62.4781 -38.5633 -38.5633 -38.5398 -38.5398 -38.5398 -38.5398 -32.1190 -32.1190 -32.1150 -32.1150 -32.0798 -32.0798 -30.8991 -30.8991 -30.8866 -30.8866 -30.8297 -30.8297 -30.8044 -30.8044 -30.8027 -30.8027 -30.8018 -30.8018 -16.1256 -16.1256 -16.1153 -16.1153 -16.0379 -16.0379 -14.1053 -14.1053 -14.0618 -14.0618 -13.9837 -13.9837 -13.9433 -13.9433 -13.9426 -13.9426 -13.8869 -13.8869 5.7969 5.7969 7.7498 7.7498 8.7728 8.7728 11.3151 11.3151 11.3361 11.3361 11.9784 11.9784 12.0233 12.0233 13.0392 13.0392 13.0615 13.0615 13.1524 13.1524 13.6385 13.6385 13.6693 13.6693 14.5428 14.5428 14.7742 14.7742 14.7804 14.7804 14.8026 14.8026 14.8242 14.8242 14.8277 14.8277 14.8399 14.8399 15.4315 15.4315 15.4640 15.4640 16.3112 16.3112 16.5195 16.5195 16.5685 16.5685 16.6482 16.6482 16.8535 16.8535 16.8564 16.8564 17.0396 17.0396 17.1136 17.1136 17.6709 17.6709 17.6860 17.6860 18.1521 18.1521 18.2571 18.2571 18.4030 18.4030 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 0.1195 0.1195 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2257 ( 6250 PWs) bands (ev): -62.4929 -62.4929 -62.4781 -62.4781 -62.4781 -62.4781 -38.5625 -38.5625 -38.5387 -38.5387 -38.5387 -38.5387 -32.1193 -32.1193 -32.1155 -32.1153 -32.0800 -32.0800 -30.8991 -30.8991 -30.8867 -30.8867 -30.8301 -30.8299 -30.8050 -30.8049 -30.8035 -30.8035 -30.8026 -30.8026 -16.1291 -16.1291 -16.1193 -16.1181 -16.0436 -16.0436 -14.1065 -14.1065 -14.0600 -14.0600 -13.9972 -13.9949 -13.9570 -13.9570 -13.9522 -13.9522 -13.8863 -13.8856 5.9993 5.9993 7.8652 7.8652 8.6765 8.6765 11.5006 11.5229 11.5361 11.5361 12.0947 12.1199 12.1469 12.1469 12.8137 12.8137 12.9580 12.9580 13.1907 13.1907 13.5531 13.5567 13.5771 13.5771 14.4066 14.4066 14.4113 14.4160 14.4734 14.4734 14.4756 14.4906 14.5245 14.5245 15.2201 15.2201 15.2389 15.2512 15.5758 15.6021 15.6263 15.6263 15.7512 15.7512 16.5945 16.5945 16.6267 16.6504 16.6581 16.6581 16.9720 16.9781 16.9781 16.9848 17.0332 17.0332 17.2716 17.2716 17.6351 17.6351 17.6394 17.6620 17.9092 17.9092 18.2184 18.2184 18.2601 18.2635 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 0.0005 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4514 ( 6232 PWs) bands (ev): -62.4927 -62.4927 -62.4780 -62.4780 -62.4780 -62.4780 -38.5598 -38.5598 -38.5357 -38.5357 -38.5357 -38.5357 -32.1199 -32.1199 -32.1165 -32.1163 -32.0807 -32.0807 -30.8991 -30.8991 -30.8871 -30.8871 -30.8309 -30.8305 -30.8064 -30.8063 -30.8053 -30.8053 -30.8044 -30.8044 -16.1376 -16.1376 -16.1281 -16.1263 -16.0576 -16.0576 -14.1119 -14.1119 -14.0576 -14.0576 -14.0274 -14.0243 -13.9878 -13.9878 -13.9716 -13.9716 -13.8834 -13.8827 6.5718 6.5718 8.1634 8.1634 8.4537 8.4537 11.8698 11.9071 11.9197 11.9197 12.1987 12.1987 12.4611 12.4904 12.4904 12.5053 12.5060 12.5060 13.2879 13.2879 13.3475 13.3489 13.3566 13.3566 14.1191 14.1191 14.1246 14.1321 14.4249 14.4331 14.4331 14.4487 14.4487 14.4518 15.3504 15.3504 15.3892 15.4037 15.4402 15.4402 15.4528 15.4528 15.4890 15.5094 16.1626 16.1626 16.9101 16.9101 16.9292 16.9395 16.9523 16.9523 17.1675 17.1891 17.2038 17.2038 17.2916 17.2916 17.5924 17.5979 17.5979 17.6339 17.6670 17.6670 17.9511 17.9519 17.9519 17.9612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6772 ( 6214 PWs) bands (ev): -62.4925 -62.4925 -62.4778 -62.4778 -62.4778 -62.4778 -38.5572 -38.5572 -38.5328 -38.5328 -38.5328 -38.5328 -32.1205 -32.1205 -32.1176 -32.1174 -32.0813 -32.0813 -30.8990 -30.8990 -30.8874 -30.8874 -30.8317 -30.8314 -30.8076 -30.8075 -30.8072 -30.8072 -30.8062 -30.8062 -16.1465 -16.1465 -16.1368 -16.1355 -16.0721 -16.0721 -14.1215 -14.1215 -14.0627 -14.0627 -14.0564 -14.0542 -14.0100 -14.0100 -13.9859 -13.9859 -13.8799 -13.8795 7.3974 7.3974 8.2420 8.2420 8.4423 8.4423 11.3145 11.3145 11.9211 11.9211 11.9495 11.9647 11.9699 11.9699 12.9611 12.9742 12.9742 12.9881 13.3806 13.3806 13.4110 13.4314 13.4491 13.4491 14.1277 14.1637 14.1637 14.1744 14.2886 14.2886 14.5806 14.6101 14.6101 14.6281 15.1076 15.1106 15.1423 15.1423 15.3359 15.3359 15.5754 15.5754 15.6340 15.6468 15.8994 15.8994 16.4248 16.4248 16.6723 16.6820 16.6827 16.6827 17.2722 17.2722 17.4011 17.4013 17.4083 17.4083 17.6430 17.6673 17.6673 17.6673 17.9125 17.9238 17.9285 17.9285 18.0920 18.0920 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 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9029 ( 6244 PWs) bands (ev): -62.4925 -62.4925 -62.4778 -62.4778 -62.4778 -62.4778 -38.5562 -38.5562 -38.5319 -38.5319 -38.5319 -38.5319 -32.1207 -32.1207 -32.1179 -32.1179 -32.0816 -32.0816 -30.8990 -30.8990 -30.8875 -30.8875 -30.8320 -30.8320 -30.8080 -30.8080 -30.8080 -30.8080 -30.8070 -30.8070 -16.1504 -16.1504 -16.1401 -16.1401 -16.0782 -16.0782 -14.1268 -14.1268 -14.0688 -14.0688 -14.0674 -14.0674 -14.0150 -14.0150 -13.9903 -13.9903 -13.8782 -13.8782 8.1052 8.1052 8.1578 8.1578 8.3022 8.3022 10.8742 10.8742 11.6309 11.6309 11.9082 11.9082 11.9104 11.9104 13.0785 13.0785 13.0852 13.0852 13.4286 13.4286 13.7118 13.7118 13.7368 13.7368 14.1576 14.1576 14.1957 14.1957 14.2170 14.2170 14.6586 14.6586 14.6657 14.6657 15.1032 15.1032 15.1382 15.1382 15.3912 15.3912 15.6405 15.6405 15.7157 15.7157 15.8152 15.8152 16.1877 16.1877 16.4642 16.4642 16.4647 16.4647 17.2637 17.2637 17.2797 17.2797 17.2965 17.2965 17.6762 17.6762 17.6989 17.6989 18.0934 18.0934 18.0979 18.0979 18.3970 18.3970 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 0.8877 0.8877 0.8841 0.8841 0.0000 0.0000 0.0000 0.0000 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 ( 6211 PWs) bands (ev): -62.4929 -62.4929 -62.4782 -62.4782 -62.4781 -62.4781 -38.5612 -38.5612 -38.5417 -38.5417 -38.5397 -38.5397 -32.1189 -32.1189 -32.1152 -32.1152 -32.0797 -32.0797 -30.8990 -30.8990 -30.8869 -30.8869 -30.8297 -30.8297 -30.8044 -30.8044 -30.8026 -30.8026 -30.8018 -30.8018 -16.1222 -16.1218 -16.1113 -16.1108 -16.0449 -16.0449 -14.0983 -14.0964 -14.0555 -14.0518 -13.9806 -13.9802 -13.9562 -13.9558 -13.9407 -13.9359 -13.9012 -13.8983 5.9972 5.9976 7.6758 7.6800 8.4595 8.4652 11.0041 11.0174 11.2541 11.2673 12.0917 12.1046 12.2222 12.2446 13.0858 13.0880 13.1331 13.1335 13.2757 13.2764 13.7056 13.7340 13.8457 13.8631 14.3361 14.3438 14.5148 14.5283 14.6404 14.6425 14.7014 14.7033 14.7423 14.7433 15.1764 15.1858 15.3084 15.3098 15.3219 15.3331 15.6336 15.6366 16.1179 16.1191 16.1853 16.1912 16.5590 16.6046 16.6281 16.6289 16.6388 16.6703 16.9241 16.9403 16.9704 16.9763 17.4139 17.4185 17.5147 17.5149 17.7165 17.7228 18.2534 18.2579 18.4452 18.4610 18.4732 18.4877 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 0.0074 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2257 ( 6209 PWs) bands (ev): -62.4928 -62.4928 -62.4781 -62.4781 -62.4781 -62.4781 -38.5602 -38.5602 -38.5405 -38.5405 -38.5385 -38.5385 -32.1192 -32.1191 -32.1156 -32.1155 -32.0800 -32.0800 -30.8990 -30.8989 -30.8870 -30.8869 -30.8300 -30.8300 -30.8050 -30.8050 -30.8035 -30.8034 -30.8025 -30.8025 -16.1257 -16.1253 -16.1153 -16.1140 -16.0503 -16.0503 -14.0996 -14.0977 -14.0537 -14.0499 -13.9939 -13.9917 -13.9691 -13.9679 -13.9511 -13.9458 -13.9006 -13.8980 6.1911 6.1917 7.7904 7.7949 8.4322 8.4379 11.1792 11.1973 11.3776 11.3964 12.2135 12.2273 12.3647 12.3852 12.8140 12.8208 13.0461 13.0469 13.2647 13.2702 13.6471 13.6757 13.7704 13.7982 14.1467 14.1499 14.2323 14.2385 14.5261 14.5287 14.5783 14.5859 14.7133 14.7209 15.1444 15.1581 15.2839 15.2953 15.4136 15.4353 15.6996 15.7333 15.9244 15.9489 16.2722 16.2778 16.5264 16.5444 16.6751 16.6946 16.8235 16.8388 16.9178 16.9465 17.1337 17.1593 17.2878 17.2922 17.5729 17.5853 17.6963 17.7083 18.0206 18.0343 18.2714 18.2870 18.7279 18.7441 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 0.0757 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4514 ( 6211 PWs) bands (ev): -62.4927 -62.4927 -62.4780 -62.4780 -62.4780 -62.4780 -38.5578 -38.5578 -38.5376 -38.5376 -38.5356 -38.5356 -32.1198 -32.1197 -32.1165 -32.1164 -32.0808 -32.0808 -30.8990 -30.8989 -30.8872 -30.8871 -30.8308 -30.8307 -30.8064 -30.8064 -30.8055 -30.8055 -30.8043 -30.8043 -16.1345 -16.1341 -16.1244 -16.1226 -16.0637 -16.0637 -14.1053 -14.1036 -14.0514 -14.0476 -14.0239 -14.0211 -13.9991 -13.9967 -13.9714 -13.9653 -13.8978 -13.8958 6.7369 6.7379 8.0889 8.0948 8.3405 8.3469 11.4937 11.5078 11.7060 11.7289 12.2734 12.2814 12.4166 12.4261 12.5338 12.5554 12.7911 12.8097 13.2907 13.3114 13.4189 13.4276 13.5053 13.5132 14.1033 14.1091 14.1484 14.1516 14.4207 14.4270 14.4775 14.4881 14.5834 14.5876 14.9333 14.9440 15.1864 15.1890 15.4572 15.4913 15.6158 15.6748 15.7369 15.7758 16.1332 16.1434 16.6317 16.6510 16.8165 16.8269 16.8777 16.8996 17.1399 17.1575 17.2451 17.2569 17.3093 17.3141 17.6087 17.6393 17.7131 17.7185 17.8831 17.9049 18.0908 18.1036 18.4729 18.4852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6772 ( 6223 PWs) bands (ev): -62.4925 -62.4925 -62.4779 -62.4779 -62.4778 -62.4778 -38.5553 -38.5553 -38.5348 -38.5348 -38.5328 -38.5328 -32.1204 -32.1203 -32.1174 -32.1173 -32.0816 -32.0815 -30.8989 -30.8989 -30.8873 -30.8873 -30.8317 -30.8316 -30.8079 -30.8076 -30.8075 -30.8072 -30.8060 -30.8060 -16.1437 -16.1433 -16.1335 -16.1322 -16.0776 -16.0775 -14.1155 -14.1142 -14.0594 -14.0578 -14.0502 -14.0495 -14.0208 -14.0156 -13.9856 -13.9786 -13.8942 -13.8926 7.5139 7.5151 8.2207 8.2213 8.3977 8.3986 11.2359 11.2386 11.4103 11.4159 12.0708 12.0795 12.3993 12.4057 12.7685 12.7959 13.0895 13.0975 13.2463 13.2541 13.3794 13.3973 13.5866 13.5883 14.1712 14.1896 14.2139 14.2228 14.3641 14.3647 14.4800 14.4923 14.5467 14.5574 14.9220 14.9291 14.9730 14.9749 15.5338 15.5725 15.5882 15.6429 15.6683 15.6897 15.9227 15.9309 16.3818 16.3855 16.6193 16.6214 16.6628 16.6642 17.1351 17.1398 17.3526 17.3659 17.4584 17.4723 17.7705 17.7945 17.8629 17.8700 18.0101 18.0370 18.1385 18.1724 18.4547 18.4625 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 0.9997 0.9996 0.0001 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 k = 0.0000 0.2309-0.9029 ( 6234 PWs) bands (ev): -62.4925 -62.4925 -62.4778 -62.4778 -62.4778 -62.4778 -38.5543 -38.5543 -38.5337 -38.5337 -38.5318 -38.5318 -32.1206 -32.1206 -32.1178 -32.1178 -32.0819 -32.0819 -30.8989 -30.8989 -30.8874 -30.8874 -30.8320 -30.8320 -30.8086 -30.8085 -30.8080 -30.8078 -30.8068 -30.8067 -16.1476 -16.1472 -16.1370 -16.1366 -16.0835 -16.0834 -14.1210 -14.1199 -14.0686 -14.0680 -14.0604 -14.0604 -14.0243 -14.0179 -13.9899 -13.9824 -13.8926 -13.8911 8.1589 8.1597 8.1682 8.1693 8.3180 8.3182 10.9415 10.9423 11.0189 11.0190 12.1047 12.1054 12.6195 12.6219 12.6637 12.6703 13.0912 13.0984 13.4768 13.4794 13.5643 13.5659 13.6803 13.6828 14.0928 14.0965 14.2575 14.2585 14.2788 14.2846 14.5527 14.5574 14.5676 14.5732 14.9595 14.9864 15.0060 15.0322 15.5946 15.6043 15.6406 15.6465 15.6834 15.6953 15.8386 15.8445 16.1825 16.1826 16.4400 16.4417 16.4620 16.4633 17.1243 17.1252 17.2811 17.2995 17.4484 17.4674 17.8426 17.8502 17.9971 18.0049 18.1657 18.1841 18.2374 18.2601 18.5922 18.5962 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 0.9790 0.9765 0.9029 0.8939 0.0000 0.0000 0.0000 0.0000 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 ( 6204 PWs) bands (ev): -62.4928 -62.4928 -62.4782 -62.4782 -62.4781 -62.4781 -38.5567 -38.5567 -38.5462 -38.5462 -38.5395 -38.5395 -32.1188 -32.1187 -32.1155 -32.1155 -32.0795 -32.0795 -30.8987 -30.8987 -30.8873 -30.8873 -30.8296 -30.8296 -30.8045 -30.8045 -30.8025 -30.8025 -30.8017 -30.8017 -16.1189 -16.1185 -16.0966 -16.0960 -16.0618 -16.0615 -14.0861 -14.0821 -14.0367 -14.0247 -13.9850 -13.9783 -13.9672 -13.9672 -13.9505 -13.9403 -13.9238 -13.9151 6.5481 6.5517 7.2725 7.2839 8.0367 8.0470 10.7020 10.7076 11.2839 11.2874 11.8833 11.8834 12.6592 12.6698 13.1776 13.1807 13.2793 13.2798 13.5744 13.5765 13.6054 13.6171 13.9727 13.9730 14.1916 14.1939 14.3653 14.3663 14.7104 14.7127 14.7310 14.7425 14.9124 14.9267 15.2116 15.2188 15.3837 15.4034 15.5454 15.5599 15.6198 15.6264 15.8963 15.9001 15.9868 15.9993 16.3899 16.4016 16.4660 16.4678 16.7678 16.7694 16.7928 16.8050 17.1335 17.1640 17.3213 17.3223 17.5672 17.5925 17.6503 17.6545 18.4851 18.4949 18.5867 18.5966 18.7924 18.8047 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 0.9995 0.9987 0.8740 0.8587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2257 ( 6194 PWs) bands (ev): -62.4928 -62.4928 -62.4781 -62.4781 -62.4781 -62.4781 -38.5556 -38.5556 -38.5451 -38.5451 -38.5383 -38.5383 -32.1190 -32.1189 -32.1158 -32.1158 -32.0800 -32.0799 -30.8988 -30.8987 -30.8874 -30.8873 -30.8301 -30.8298 -30.8052 -30.8049 -30.8036 -30.8034 -30.8024 -30.8023 -16.1228 -16.1220 -16.1010 -16.0996 -16.0666 -16.0662 -14.0870 -14.0828 -14.0374 -14.0247 -13.9928 -13.9883 -13.9796 -13.9783 -13.9614 -13.9470 -13.9274 -13.9180 6.7149 6.7188 7.4030 7.4147 8.0870 8.0992 10.8677 10.8791 11.3985 11.4045 11.9175 11.9218 12.7375 12.7510 13.0197 13.0203 13.1843 13.1870 13.3359 13.3500 13.5465 13.5599 13.9795 13.9841 14.1001 14.1073 14.3153 14.3170 14.4615 14.4676 14.5790 14.6048 14.8899 14.9165 15.0554 15.0672 15.3107 15.3221 15.4197 15.4554 15.7161 15.7340 15.9854 15.9946 16.0266 16.0350 16.4766 16.4907 16.5754 16.6077 16.6593 16.6701 17.1275 17.1327 17.1504 17.1629 17.2487 17.2611 17.4633 17.4741 17.7152 17.7352 18.2044 18.2272 18.4481 18.4883 18.9684 18.9962 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 0.7611 0.5304 0.0022 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4514 ( 6204 PWs) bands (ev): -62.4926 -62.4926 -62.4780 -62.4780 -62.4779 -62.4779 -38.5530 -38.5530 -38.5423 -38.5423 -38.5356 -38.5356 -32.1196 -32.1195 -32.1165 -32.1165 -32.0809 -32.0809 -30.8988 -30.8986 -30.8873 -30.8872 -30.8310 -30.8306 -30.8065 -30.8063 -30.8059 -30.8056 -30.8041 -30.8040 -16.1321 -16.1310 -16.1112 -16.1094 -16.0784 -16.0780 -14.0919 -14.0878 -14.0433 -14.0343 -14.0178 -14.0167 -14.0046 -13.9958 -13.9829 -13.9609 -13.9286 -13.9205 7.1748 7.1794 7.7493 7.7609 8.1896 8.2031 11.1438 11.1565 11.6615 11.6777 11.9815 11.9893 12.5056 12.5093 12.5366 12.5434 13.0967 13.1165 13.3460 13.3813 13.4650 13.4726 13.8034 13.8151 14.0597 14.0655 14.2388 14.2474 14.2755 14.2789 14.5247 14.5346 14.6704 14.6764 14.8477 14.8681 15.0199 15.0289 15.4737 15.4993 15.6821 15.7086 15.8771 15.8987 16.0206 16.0439 16.4765 16.4992 16.7572 16.7586 16.8800 16.9023 16.9850 16.9937 17.3723 17.3844 17.4060 17.4178 17.5844 17.6195 17.7593 17.7898 18.1463 18.1532 18.3039 18.3520 19.0560 19.0907 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 0.7623 0.3768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6772 ( 6218 PWs) bands (ev): -62.4925 -62.4925 -62.4779 -62.4778 -62.4778 -62.4778 -38.5504 -38.5504 -38.5396 -38.5396 -38.5329 -38.5329 -32.1202 -32.1201 -32.1172 -32.1172 -32.0819 -32.0819 -30.8988 -30.8987 -30.8873 -30.8871 -30.8319 -30.8316 -30.8083 -30.8081 -30.8076 -30.8073 -30.8058 -30.8057 -16.1415 -16.1407 -16.1213 -16.1200 -16.0907 -16.0904 -14.1020 -14.0989 -14.0598 -14.0580 -14.0480 -14.0460 -14.0188 -13.9977 -13.9969 -13.9690 -13.9257 -13.9191 7.7922 7.7976 8.1314 8.1375 8.2836 8.2934 10.8811 10.8817 11.4837 11.4866 11.9910 12.0167 12.4103 12.4151 12.7147 12.7465 13.2283 13.2310 13.3417 13.3731 13.4040 13.4253 13.6107 13.6147 14.1280 14.1284 14.2313 14.2359 14.2968 14.3040 14.4680 14.4713 14.5822 14.5934 14.7428 14.7509 14.8618 14.8776 15.5278 15.5450 15.6129 15.6221 15.7881 15.8315 15.9002 15.9397 16.2751 16.2909 16.6596 16.6681 16.7059 16.7093 17.0181 17.0269 17.4017 17.4135 17.6719 17.6893 17.8587 17.8921 17.9420 17.9695 18.2234 18.2779 18.4008 18.4276 18.9048 18.9200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.9029 ( 6230 PWs) bands (ev): -62.4925 -62.4925 -62.4778 -62.4778 -62.4778 -62.4778 -38.5493 -38.5493 -38.5385 -38.5385 -38.5319 -38.5319 -32.1204 -32.1204 -32.1175 -32.1175 -32.0823 -32.0823 -30.8987 -30.8987 -30.8872 -30.8872 -30.8321 -30.8321 -30.8091 -30.8091 -30.8080 -30.8079 -30.8065 -30.8064 -16.1454 -16.1450 -16.1254 -16.1248 -16.0959 -16.0956 -14.1078 -14.1053 -14.0697 -14.0693 -14.0606 -14.0584 -14.0212 -14.0014 -13.9959 -13.9707 -13.9240 -13.9180 8.1932 8.1932 8.2518 8.2525 8.3369 8.3373 10.5923 10.5924 11.1502 11.1518 12.0689 12.0692 12.6026 12.6052 13.0251 13.0262 13.1362 13.1399 13.2796 13.2815 13.4706 13.4778 13.5615 13.5648 14.1768 14.1778 14.2201 14.2202 14.4004 14.4034 14.4539 14.4600 14.4998 14.5005 14.6589 14.6717 14.8974 14.9074 15.5321 15.5442 15.6214 15.6347 15.7976 15.8127 15.8827 15.9010 16.1577 16.1592 16.4494 16.4499 16.5006 16.5010 17.0492 17.0507 17.4186 17.4336 17.7851 17.8024 18.0390 18.0435 18.2555 18.2662 18.2923 18.3142 18.3441 18.3475 18.8995 18.9102 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 0.9590 0.9577 0.3526 0.3468 0.0000 0.0000 0.0000 0.0000 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 ( 6207 PWs) bands (ev): -62.4929 -62.4929 -62.4781 -62.4781 -62.4781 -62.4781 -38.5578 -38.5578 -38.5452 -38.5452 -38.5395 -38.5395 -32.1188 -32.1188 -32.1154 -32.1154 -32.0796 -32.0796 -30.8988 -30.8988 -30.8872 -30.8872 -30.8297 -30.8297 -30.8045 -30.8045 -30.8025 -30.8025 -30.8017 -30.8017 -16.1188 -16.1188 -16.1008 -16.1008 -16.0573 -16.0573 -14.0855 -14.0855 -14.0396 -14.0396 -13.9758 -13.9758 -13.9701 -13.9701 -13.9390 -13.9390 -13.9178 -13.9178 6.3747 6.3747 7.5233 7.5233 7.9977 7.9977 10.8749 10.8749 11.2114 11.2114 11.8257 11.8257 12.6658 12.6658 13.0938 13.0938 13.2571 13.2571 13.4820 13.4820 13.7705 13.7705 14.0318 14.0318 14.2932 14.2932 14.3973 14.3973 14.4575 14.4575 14.7186 14.7186 14.8404 14.8404 15.2696 15.2696 15.4481 15.4481 15.4866 15.4866 15.7237 15.7237 15.9211 15.9211 15.9866 15.9866 16.2759 16.2759 16.6103 16.6103 16.7295 16.7295 16.8746 16.8746 16.9310 16.9310 17.3803 17.3803 17.6056 17.6056 17.6681 17.6681 18.4769 18.4769 18.5866 18.5866 18.7167 18.7167 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2257 ( 6198 PWs) bands (ev): -62.4928 -62.4928 -62.4781 -62.4781 -62.4781 -62.4781 -38.5567 -38.5567 -38.5439 -38.5439 -38.5384 -38.5384 -32.1191 -32.1190 -32.1157 -32.1157 -32.0800 -32.0799 -30.8988 -30.8987 -30.8873 -30.8872 -30.8301 -30.8298 -30.8052 -30.8049 -30.8035 -30.8034 -30.8024 -30.8024 -16.1226 -16.1224 -16.1051 -16.1042 -16.0622 -16.0622 -14.0867 -14.0864 -14.0395 -14.0389 -13.9856 -13.9856 -13.9830 -13.9822 -13.9489 -13.9482 -13.9194 -13.9193 6.5503 6.5516 7.6411 7.6413 8.0467 8.0487 11.0363 11.0375 11.2914 11.2924 11.9526 11.9542 12.7545 12.7562 12.8388 12.8456 13.1847 13.1914 13.3564 13.3588 13.7989 13.8003 13.8163 13.8210 14.1815 14.1820 14.2882 14.2888 14.3234 14.3273 14.6324 14.6328 14.8360 14.8550 15.0089 15.0159 15.2904 15.3003 15.5939 15.6542 15.7530 15.7939 15.8460 15.8684 16.1815 16.1877 16.2316 16.2390 16.7234 16.7242 16.7839 16.7918 17.0024 17.0279 17.0551 17.0691 17.2244 17.2254 17.5715 17.5896 17.6754 17.6912 18.2949 18.3138 18.3824 18.4038 18.9560 18.9636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4514 ( 6220 PWs) bands (ev): -62.4927 -62.4927 -62.4780 -62.4780 -62.4780 -62.4780 -38.5542 -38.5542 -38.5412 -38.5412 -38.5357 -38.5357 -32.1196 -32.1195 -32.1165 -32.1165 -32.0809 -32.0809 -30.8988 -30.8987 -30.8873 -30.8872 -30.8310 -30.8306 -30.8065 -30.8063 -30.8057 -30.8057 -30.8041 -30.8041 -16.1319 -16.1316 -16.1148 -16.1135 -16.0745 -16.0745 -14.0924 -14.0919 -14.0437 -14.0422 -14.0144 -14.0142 -14.0074 -14.0065 -13.9669 -13.9663 -13.9190 -13.9190 7.0399 7.0424 7.9536 7.9537 8.1382 8.1408 11.2867 11.2875 11.5255 11.5271 12.0087 12.0120 12.5495 12.5499 12.7817 12.7844 12.8916 12.8985 13.2488 13.2552 13.5721 13.5727 13.6504 13.6571 14.1098 14.1140 14.2397 14.2404 14.3887 14.3915 14.4935 14.4938 14.5877 14.5926 14.9014 14.9035 14.9858 14.9910 15.5445 15.5681 15.6756 15.6953 15.8458 15.8606 16.0286 16.0574 16.4777 16.4835 16.8068 16.8122 16.8549 16.8636 17.0995 17.1059 17.2665 17.2865 17.3762 17.3878 17.5447 17.5696 17.7853 17.7854 18.1359 18.1543 18.2548 18.2747 18.9986 19.0152 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 0.7460 0.6571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6772 ( 6230 PWs) bands (ev): -62.4925 -62.4925 -62.4779 -62.4779 -62.4778 -62.4778 -38.5517 -38.5517 -38.5383 -38.5383 -38.5330 -38.5330 -32.1202 -32.1201 -32.1173 -32.1173 -32.0819 -32.0818 -30.8988 -30.8987 -30.8873 -30.8872 -30.8318 -30.8316 -30.8082 -30.8080 -30.8076 -30.8073 -30.8058 -30.8058 -16.1414 -16.1412 -16.1245 -16.1236 -16.0873 -16.0872 -14.1033 -14.1030 -14.0608 -14.0591 -14.0453 -14.0450 -14.0180 -14.0177 -13.9773 -13.9771 -13.9162 -13.9162 7.7144 7.7178 8.1863 8.1876 8.2994 8.3003 10.9550 10.9581 11.4642 11.4648 11.8784 11.8855 12.6736 12.6772 12.7207 12.7320 13.1309 13.1336 13.3041 13.3150 13.3653 13.3666 13.5895 13.5922 14.1402 14.1487 14.3053 14.3201 14.4019 14.4037 14.4449 14.4476 14.4734 14.4796 14.7758 14.7865 14.8507 14.8569 15.5387 15.5541 15.6226 15.6269 15.8157 15.8159 15.8978 15.9151 16.3148 16.3148 16.6503 16.6526 16.6812 16.6815 17.0492 17.0507 17.4173 17.4178 17.6023 17.6098 17.7861 17.7991 18.0172 18.0204 18.1675 18.1896 18.3607 18.3775 18.8009 18.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.9029 ( 6206 PWs) bands (ev): -62.4925 -62.4925 -62.4778 -62.4778 -62.4778 -62.4778 -38.5505 -38.5505 -38.5371 -38.5371 -38.5317 -38.5317 -32.1204 -32.1204 -32.1176 -32.1176 -32.0822 -32.0822 -30.8988 -30.8988 -30.8872 -30.8872 -30.8321 -30.8321 -30.8090 -30.8090 -30.8079 -30.8079 -30.8065 -30.8065 -16.1454 -16.1454 -16.1282 -16.1282 -16.0926 -16.0926 -14.1092 -14.1092 -14.0701 -14.0701 -14.0578 -14.0578 -14.0191 -14.0191 -13.9796 -13.9796 -13.9146 -13.9146 8.1936 8.1936 8.2343 8.2343 8.3262 8.3262 10.6650 10.6650 11.0993 11.0993 12.1840 12.1840 12.4469 12.4469 13.0819 13.0819 13.0907 13.0907 13.3911 13.3911 13.4294 13.4294 13.5492 13.5492 14.1654 14.1654 14.2554 14.2554 14.3863 14.3863 14.4101 14.4101 14.5242 14.5242 14.8048 14.8048 14.8466 14.8466 15.5362 15.5362 15.6500 15.6500 15.8091 15.8091 15.8820 15.8820 16.1703 16.1703 16.4515 16.4515 16.4839 16.4839 17.0396 17.0396 17.4224 17.4224 17.6841 17.6841 18.0493 18.0493 18.1870 18.1870 18.2596 18.2596 18.3900 18.3900 18.8175 18.8175 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 0.9526 0.9526 0.6506 0.6506 0.0000 0.0000 0.0000 0.0000 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 ( 6182 PWs) bands (ev): -62.4928 -62.4928 -62.4781 -62.4781 -62.4781 -62.4781 -38.5538 -38.5538 -38.5490 -38.5490 -38.5393 -38.5393 -32.1187 -32.1187 -32.1156 -32.1156 -32.0795 -32.0795 -30.8986 -30.8986 -30.8875 -30.8875 -30.8296 -30.8296 -30.8045 -30.8045 -30.8025 -30.8025 -30.8017 -30.8017 -16.1172 -16.1172 -16.0876 -16.0876 -16.0714 -16.0714 -14.0769 -14.0769 -14.0234 -14.0234 -13.9957 -13.9957 -13.9548 -13.9548 -13.9491 -13.9491 -13.9294 -13.9294 6.9512 6.9512 7.1005 7.1005 7.6881 7.6881 10.8880 10.8880 11.2800 11.2800 11.5047 11.5047 12.9230 12.9230 13.1305 13.1305 13.3644 13.3644 13.6905 13.6905 13.7175 13.7175 13.9520 13.9520 14.1236 14.1236 14.4509 14.4509 14.7360 14.7360 14.7630 14.7630 14.8979 14.8979 14.9999 14.9999 15.4874 15.4874 15.5637 15.5637 15.6627 15.6627 15.8888 15.8888 16.1524 16.1524 16.2459 16.2459 16.3903 16.3903 16.5197 16.5197 16.8346 16.8346 17.2196 17.2196 17.2468 17.2468 17.3589 17.3589 17.8460 17.8460 18.6425 18.6425 18.7170 18.7170 18.7796 18.7798 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 0.9994 0.9994 0.1182 0.1182 0.0000 0.0000 0.0000 0.0000 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 0.2257 ( 6194 PWs) bands (ev): -62.4927 -62.4927 -62.4781 -62.4781 -62.4781 -62.4781 -38.5528 -38.5528 -38.5479 -38.5479 -38.5382 -38.5382 -32.1190 -32.1189 -32.1159 -32.1158 -32.0799 -32.0799 -30.8987 -30.8986 -30.8875 -30.8874 -30.8302 -30.8298 -30.8053 -30.8049 -30.8035 -30.8034 -30.8024 -30.8023 -16.1212 -16.1208 -16.0923 -16.0912 -16.0761 -16.0757 -14.0773 -14.0771 -14.0272 -14.0270 -14.0024 -14.0016 -13.9666 -13.9655 -13.9567 -13.9565 -13.9345 -13.9343 7.0861 7.0879 7.2469 7.2497 7.7784 7.7844 11.0220 11.0294 11.3919 11.3925 11.5676 11.5745 12.9140 12.9267 13.1234 13.1279 13.1988 13.2087 13.4835 13.4871 13.4949 13.4997 13.8625 13.8663 14.1633 14.1682 14.3997 14.4033 14.5339 14.5375 14.7026 14.7056 14.7672 14.7733 14.8123 14.8136 15.3029 15.3120 15.6158 15.6182 15.8152 15.8189 15.9096 15.9284 16.1052 16.1256 16.4262 16.4801 16.5148 16.5185 16.5436 16.5486 16.9882 17.0006 17.1459 17.1524 17.3285 17.3371 17.3469 17.3674 17.7427 17.7535 18.3881 18.4127 18.5470 18.5794 19.0245 19.0307 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 0.9923 0.7105 0.1609 0.1278 0.0226 0.0158 0.0000 0.0000 0.0000 0.0000 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 0.4514 ( 6216 PWs) bands (ev): -62.4927 -62.4927 -62.4780 -62.4780 -62.4780 -62.4780 -38.5502 -38.5502 -38.5452 -38.5452 -38.5357 -38.5357 -32.1196 -32.1194 -32.1166 -32.1165 -32.0810 -32.0810 -30.8987 -30.8986 -30.8873 -30.8872 -30.8311 -30.8305 -30.8066 -30.8061 -30.8059 -30.8058 -30.8040 -30.8040 -16.1309 -16.1304 -16.1028 -16.1013 -16.0872 -16.0867 -14.0810 -14.0808 -14.0428 -14.0423 -14.0245 -14.0236 -13.9902 -13.9887 -13.9669 -13.9669 -13.9399 -13.9394 7.4591 7.4629 7.6341 7.6385 7.9962 8.0057 11.2103 11.2194 11.6029 11.6161 11.6186 11.6201 12.7439 12.7465 12.7534 12.7613 13.1295 13.1302 13.3294 13.3477 13.3767 13.3826 13.6874 13.6932 14.2038 14.2083 14.3122 14.3131 14.3397 14.3409 14.5287 14.5351 14.6838 14.6884 14.7087 14.7128 14.9293 14.9380 15.5568 15.5686 15.6805 15.6842 15.9335 15.9459 16.0406 16.0675 16.4226 16.4505 16.8035 16.8131 16.8207 16.8342 17.0164 17.0194 17.2414 17.2429 17.4172 17.4486 17.5510 17.5675 17.8120 17.8139 18.2223 18.2372 18.3821 18.4184 19.1728 19.1826 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 0.9941 0.9559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6772 ( 6223 PWs) bands (ev): -62.4925 -62.4925 -62.4778 -62.4778 -62.4778 -62.4778 -38.5474 -38.5474 -38.5424 -38.5424 -38.5331 -38.5331 -32.1201 -32.1200 -32.1172 -32.1172 -32.0820 -32.0820 -30.8987 -30.8986 -30.8872 -30.8871 -30.8320 -30.8315 -30.8083 -30.8082 -30.8077 -30.8073 -30.8057 -30.8057 -16.1408 -16.1404 -16.1133 -16.1123 -16.0986 -16.0982 -14.0908 -14.0908 -14.0654 -14.0647 -14.0514 -14.0510 -14.0061 -14.0053 -13.9689 -13.9689 -13.9392 -13.9389 7.9472 7.9536 8.0887 8.0923 8.2007 8.2106 10.8280 10.8285 11.5173 11.5203 11.6915 11.7023 12.7037 12.7110 12.8867 12.9026 13.2129 13.2173 13.2876 13.2877 13.3733 13.3737 13.4833 13.4916 14.1832 14.1840 14.2433 14.2436 14.3681 14.3703 14.4790 14.5003 14.5899 14.5901 14.6879 14.6894 14.7455 14.7489 15.4951 15.5212 15.5845 15.5860 15.8676 15.8720 15.9368 15.9622 16.2782 16.2908 16.6802 16.6864 16.6957 16.6989 16.9940 16.9981 17.4844 17.4899 17.7391 17.7614 17.8677 17.8684 17.9685 17.9764 18.2806 18.2961 18.3151 18.3451 19.0004 19.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.9029 ( 6214 PWs) bands (ev): -62.4925 -62.4925 -62.4778 -62.4778 -62.4778 -62.4778 -38.5463 -38.5463 -38.5412 -38.5412 -38.5318 -38.5318 -32.1203 -32.1203 -32.1175 -32.1175 -32.0825 -32.0825 -30.8987 -30.8987 -30.8871 -30.8871 -30.8322 -30.8322 -30.8092 -30.8092 -30.8080 -30.8080 -30.8064 -30.8064 -16.1448 -16.1448 -16.1173 -16.1173 -16.1033 -16.1033 -14.0970 -14.0970 -14.0755 -14.0755 -14.0630 -14.0630 -14.0100 -14.0100 -13.9685 -13.9685 -13.9380 -13.9380 8.2291 8.2291 8.2779 8.2779 8.3137 8.3137 10.5030 10.5030 11.3360 11.3360 11.7727 11.7727 12.9047 12.9047 12.9816 12.9816 13.0901 13.0901 13.3486 13.3486 13.4059 13.4059 13.4342 13.4342 14.2557 14.2557 14.3078 14.3078 14.3653 14.3653 14.4774 14.4774 14.5151 14.5151 14.5778 14.5778 14.7420 14.7420 15.5077 15.5077 15.5888 15.5888 15.8522 15.8522 15.9294 15.9294 16.1768 16.1768 16.4646 16.4646 16.4952 16.4952 17.0032 17.0032 17.5998 17.5998 17.9513 17.9513 18.1603 18.1603 18.1717 18.1717 18.2230 18.2230 18.3580 18.3580 18.9895 18.9895 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 0.8847 0.8847 0.4480 0.4480 0.0000 0.0000 0.0000 0.0000 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 16.4923 ev ! total energy = -1019.45729697 Ry Harris-Foulkes estimate = -1019.45729542 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -409.59800677 Ry hartree contribution = 254.71982559 Ry xc contribution = -149.21548213 Ry ewald contribution = -715.36302966 Ry smearing contrib. (-TS) = -0.00060400 Ry convergence has been achieved in 17 iterations Writing output data file MnNbSi.save init_run : 23.29s CPU 30.63s WALL ( 1 calls) electrons : 654.50s CPU 666.94s WALL ( 1 calls) Called by init_run: wfcinit : 11.25s CPU 12.45s WALL ( 1 calls) potinit : 0.56s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 505.33s CPU 514.98s WALL ( 17 calls) sum_band : 117.70s CPU 118.83s WALL ( 17 calls) v_of_rho : 0.92s CPU 1.74s WALL ( 18 calls) v_h : 0.07s CPU 0.09s WALL ( 18 calls) v_xc : 0.84s CPU 1.28s WALL ( 18 calls) newd : 30.97s CPU 31.08s WALL ( 18 calls) mix_rho : 0.99s CPU 1.69s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.67s WALL ( 875 calls) cegterg : 491.59s CPU 501.07s WALL ( 425 calls) Called by sum_band: sum_band:bec : 8.56s CPU 8.71s WALL ( 425 calls) addusdens : 13.71s CPU 13.74s WALL ( 17 calls) Called by *egterg: h_psi : 222.06s CPU 225.44s WALL ( 1809 calls) s_psi : 36.05s CPU 36.21s WALL ( 1809 calls) g_psi : 0.32s CPU 0.32s WALL ( 1359 calls) cdiaghg : 162.44s CPU 163.12s WALL ( 1784 calls) cegterg:over : 37.26s CPU 37.14s WALL ( 1359 calls) cegterg:upda : 9.76s CPU 9.87s WALL ( 1359 calls) cegterg:last : 4.73s CPU 4.77s WALL ( 425 calls) Called by h_psi: h_psi:vloc : 158.57s CPU 160.23s WALL ( 1809 calls) h_psi:vnl : 63.22s CPU 64.80s WALL ( 1809 calls) add_vuspsi : 26.47s CPU 27.43s WALL ( 1809 calls) General routines calbec : 50.09s CPU 50.60s WALL ( 2234 calls) fft : 2.35s CPU 3.45s WALL ( 542 calls) ffts : 0.08s CPU 0.15s WALL ( 140 calls) fftw : 162.74s CPU 163.38s WALL ( 637284 calls) interpolate : 0.54s CPU 0.62s WALL ( 140 calls) Parallel routines fft_scatter : 107.05s CPU 106.79s WALL ( 637966 calls) PWSCF : 11m34.67s CPU 12m17.89s WALL This run was terminated on: 2:22:48 6Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=