Program PWSCF v.5.1.1 starts on 15Dec2015 at 16:24:56 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 43 33 9 1511 1023 149 Max 44 34 10 1518 1038 154 Sum 2093 1617 457 72743 49509 7249 bravais-lattice index = 14 lattice parameter (alat) = 10.5485 a.u. unit-cell volume = 1173.7241 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.548450 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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) As 5.00 74.92160 As( 1.00) Co 9.00 58.93320 Co( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 ) ( -0.5000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0320000 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 19) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 21) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 22) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0320000 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 24) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 25) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 26) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0640000 k( 27) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0320000 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 19) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 21) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 22) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0320000 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0320000 k( 24) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 25) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 26) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0640000 k( 27) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0640000 Dense grid: 72743 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 49509 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 274, 96) NL pseudopotentials 0.69 Mb ( 137, 328) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1513) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 274, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.96 Mb ( 328, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99783, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 46.6 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 69.3 secs total energy = -469.30118419 Ry Harris-Foulkes estimate = -470.81592967 Ry estimated scf accuracy < 3.22801320 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.8 total cpu time spent up to now is 94.6 secs total energy = -469.52032626 Ry Harris-Foulkes estimate = -471.61813162 Ry estimated scf accuracy < 11.57347660 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 2.9 total cpu time spent up to now is 118.8 secs total energy = -470.48364375 Ry Harris-Foulkes estimate = -470.52319632 Ry estimated scf accuracy < 0.50448074 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 138.9 secs total energy = -470.48863940 Ry Harris-Foulkes estimate = -470.52716215 Ry estimated scf accuracy < 0.20851661 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 161.0 secs total energy = -470.50053470 Ry Harris-Foulkes estimate = -470.50793749 Ry estimated scf accuracy < 0.02913425 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 2.7 total cpu time spent up to now is 183.7 secs total energy = -470.50325384 Ry Harris-Foulkes estimate = -470.50376327 Ry estimated scf accuracy < 0.00240497 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 5.1 total cpu time spent up to now is 223.0 secs total energy = -470.50347583 Ry Harris-Foulkes estimate = -470.50451380 Ry estimated scf accuracy < 0.02048686 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 246.2 secs total energy = -470.50349149 Ry Harris-Foulkes estimate = -470.50404429 Ry estimated scf accuracy < 0.00208509 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 268.9 secs total energy = -470.50382745 Ry Harris-Foulkes estimate = -470.50394855 Ry estimated scf accuracy < 0.00082510 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 287.1 secs total energy = -470.50381994 Ry Harris-Foulkes estimate = -470.50387496 Ry estimated scf accuracy < 0.00041590 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 308.2 secs total energy = -470.50385274 Ry Harris-Foulkes estimate = -470.50385404 Ry estimated scf accuracy < 0.00001139 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 4.0 total cpu time spent up to now is 345.8 secs total energy = -470.50385409 Ry Harris-Foulkes estimate = -470.50385923 Ry estimated scf accuracy < 0.00002116 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 369.2 secs total energy = -470.50385598 Ry Harris-Foulkes estimate = -470.50385648 Ry estimated scf accuracy < 0.00000679 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 389.3 secs total energy = -470.50385614 Ry Harris-Foulkes estimate = -470.50385642 Ry estimated scf accuracy < 0.00000116 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.1 total cpu time spent up to now is 407.1 secs total energy = -470.50385625 Ry Harris-Foulkes estimate = -470.50385626 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-11, avg # of iterations = 3.0 total cpu time spent up to now is 441.0 secs total energy = -470.50385628 Ry Harris-Foulkes estimate = -470.50385629 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-11, avg # of iterations = 1.0 total cpu time spent up to now is 459.5 secs total energy = -470.50385628 Ry Harris-Foulkes estimate = -470.50385628 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 2.4 total cpu time spent up to now is 484.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6187 PWs) bands (ev): -5.2209 -5.2209 -3.1936 -3.1936 -3.1669 -3.1669 -3.0747 -3.0747 -0.4890 -0.4890 -0.0872 -0.0872 -0.0633 -0.0633 1.4405 1.4405 4.7724 4.7724 4.8494 4.8494 4.8763 4.8763 5.2216 5.2216 5.2381 5.2381 5.3690 5.3690 5.6320 5.6320 6.0234 6.0234 6.0805 6.0805 6.2788 6.2788 6.7653 6.7653 6.9688 6.9688 7.0411 7.0411 7.2058 7.2058 7.3186 7.3186 7.4869 7.4869 7.5849 7.5849 8.9984 8.9984 9.0343 9.0343 9.0528 9.0528 9.1162 9.1162 9.2095 9.2095 9.2154 9.2154 9.3473 9.3473 9.4394 9.4394 9.4974 9.4974 9.5021 9.5021 9.5158 9.5158 9.6612 9.6612 9.6884 9.6884 9.7006 9.7006 9.7433 9.7433 11.2150 11.2150 11.2411 11.2411 11.2607 11.2607 12.0347 12.0347 13.3340 13.3340 13.5301 13.5301 13.5526 13.5526 14.2557 14.2557 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 6179 PWs) bands (ev): -5.0797 -5.0797 -3.4780 -3.4780 -3.1317 -3.1317 -3.0562 -3.0562 -0.4095 -0.4095 -0.0252 -0.0252 0.0256 0.0256 1.1972 1.1972 4.4345 4.4345 4.6032 4.6032 4.6135 4.6135 4.9087 4.9087 5.2762 5.2762 5.3792 5.3792 5.8392 5.8392 6.3547 6.3547 6.3895 6.3895 6.4967 6.4967 6.6913 6.6913 6.9307 6.9307 7.0322 7.0322 7.2793 7.2793 7.6582 7.6582 7.6814 7.6814 7.8236 7.8236 8.6151 8.6151 8.6986 8.6986 9.1331 9.1331 9.2564 9.2564 9.2853 9.2853 9.3711 9.3711 9.4165 9.4165 9.4745 9.4745 9.5002 9.5002 9.5422 9.5422 9.5950 9.5950 9.7009 9.7009 9.7369 9.7369 9.8819 9.8819 9.9522 9.9522 11.2727 11.2727 11.2987 11.2987 11.3255 11.3255 12.2081 12.2081 13.2887 13.2887 13.5195 13.5195 13.5934 13.5934 13.7913 13.7913 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 6194 PWs) bands (ev): -4.6764 -4.6764 -4.0843 -4.0843 -3.0636 -3.0636 -3.0342 -3.0342 -0.2126 -0.2126 -0.0331 -0.0331 0.2887 0.2887 0.7120 0.7120 4.1364 4.1364 4.1776 4.1776 4.3591 4.3591 4.8020 4.8020 5.0827 5.0827 5.2332 5.2332 6.2784 6.2784 6.4097 6.4097 6.4733 6.4733 6.5691 6.5691 6.9654 6.9654 7.2002 7.2002 7.3104 7.3104 7.6718 7.6718 7.7022 7.7022 7.8549 7.8549 8.2611 8.2611 8.5570 8.5570 8.7841 8.7841 8.9870 8.9870 9.1871 9.1871 9.2604 9.2604 9.3910 9.3910 9.4326 9.4326 9.4721 9.4721 9.5080 9.5080 9.6345 9.6345 9.7040 9.7040 9.8156 9.8156 9.8634 9.8634 9.9795 9.9795 10.0654 10.0654 11.5698 11.5698 11.5906 11.5906 11.6049 11.6049 12.4136 12.4136 12.6976 12.6976 13.1310 13.1310 13.7076 13.7076 13.7633 13.7633 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 6182 PWs) bands (ev): -4.9525 -4.9521 -3.4290 -3.4277 -3.3452 -3.3447 -3.0423 -3.0414 -0.6412 -0.6393 -0.0151 -0.0143 0.3369 0.3390 0.9826 0.9830 4.1967 4.2035 4.2733 4.2839 4.6674 4.6696 5.0060 5.0186 5.3480 5.3486 5.5591 5.5605 5.7696 5.7985 5.9707 5.9857 6.2820 6.2925 6.7127 6.7357 6.7624 6.7761 7.1142 7.1191 7.2587 7.2798 7.5211 7.5314 7.6148 7.6154 7.9794 7.9820 7.9949 8.0334 8.5525 8.5536 8.7492 8.7621 9.2120 9.2196 9.2394 9.2554 9.2638 9.2971 9.3198 9.3498 9.3775 9.3789 9.4726 9.4834 9.4916 9.5277 9.5734 9.5792 9.6358 9.6688 9.7301 9.7353 9.8480 9.8579 9.8653 9.8982 10.0377 10.0529 11.2560 11.2600 11.4068 11.4098 11.5608 11.5651 12.3393 12.3549 12.7649 12.7826 13.3255 13.3309 13.3549 13.3702 13.9042 13.9093 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 6202 PWs) bands (ev): -4.5609 -4.5603 -3.9934 -3.9926 -3.2037 -3.2030 -3.0849 -3.0840 -0.4515 -0.4506 -0.1818 -0.1816 0.4868 0.4876 0.6831 0.6838 3.8760 3.8847 3.9223 3.9315 4.7695 4.7811 4.9736 4.9830 5.2181 5.2240 5.2885 5.3052 5.8985 5.9218 6.1078 6.1265 6.6415 6.6503 6.8360 6.8392 6.9848 6.9891 7.2703 7.2714 7.3760 7.4075 7.6366 7.6491 7.8621 7.8828 8.0777 8.0797 8.3437 8.3480 8.6653 8.6691 8.8329 8.8583 9.0702 9.0951 9.2285 9.2326 9.2946 9.3194 9.3466 9.3661 9.4149 9.4209 9.4513 9.4611 9.5347 9.5380 9.6119 9.6326 9.6972 9.7066 9.8244 9.8335 9.8682 9.8930 9.9023 9.9280 10.0659 10.0927 11.4553 11.4693 11.7134 11.7226 11.9541 11.9649 12.2007 12.2137 12.7566 12.7863 12.8369 12.8495 13.4858 13.5229 13.5639 13.5895 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 6182 PWs) bands (ev): -4.2813 -4.2806 -3.7896 -3.7887 -3.5353 -3.5346 -3.2291 -3.2281 -0.6428 -0.6425 -0.3657 -0.3656 0.5885 0.5890 0.6216 0.6218 3.8902 3.8998 3.9351 3.9428 4.4556 4.4620 4.5554 4.5630 5.2711 5.2716 5.7732 5.7790 5.9705 5.9707 6.2241 6.2321 6.8849 6.8956 7.1143 7.1151 7.1442 7.1484 7.2908 7.2919 7.7174 7.7409 7.7961 7.8177 8.0406 8.0601 8.1352 8.1418 8.2799 8.2984 8.7498 8.7637 8.7757 8.7769 8.9299 8.9447 9.2217 9.2342 9.2665 9.2789 9.3200 9.3278 9.4472 9.4605 9.5140 9.5301 9.5666 9.5904 9.6162 9.6281 9.7312 9.7442 9.8426 9.8554 9.9587 9.9868 9.9964 10.0170 10.2610 10.2666 11.7627 11.7661 11.7849 11.7966 12.0168 12.0226 12.0752 12.0878 12.3903 12.4007 12.4669 12.4720 12.9186 12.9239 12.9510 12.9562 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 6190 PWs) bands (ev): -4.8192 -4.8187 -3.4562 -3.4555 -3.3682 -3.3664 -3.1381 -3.1364 -0.6235 -0.6210 -0.0617 -0.0587 0.2671 0.2705 0.8594 0.8634 4.1559 4.1579 4.2911 4.2986 4.3583 4.3675 5.2820 5.2875 5.4572 5.4720 5.5422 5.5617 5.6938 5.7060 6.0139 6.0300 6.1984 6.2383 6.7385 6.7486 6.9189 6.9237 7.1820 7.2119 7.4298 7.4553 7.5360 7.5421 7.7200 7.7319 8.0928 8.1003 8.1859 8.2078 8.5350 8.5516 8.9454 8.9627 9.0187 9.0430 9.2469 9.2618 9.2881 9.2931 9.3185 9.3551 9.3674 9.3792 9.4016 9.4173 9.4376 9.4596 9.6495 9.6637 9.6835 9.7037 9.7237 9.7420 9.8498 9.8756 9.9658 9.9840 10.0448 10.0866 11.3301 11.3405 11.5498 11.5682 11.7538 11.7658 12.3469 12.3639 12.8845 12.9087 13.0330 13.0584 13.2539 13.2806 13.4868 13.5081 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 6181 PWs) bands (ev): -4.4393 -4.4386 -3.8968 -3.8956 -3.3013 -3.3006 -3.1738 -3.1725 -0.4791 -0.4779 -0.1923 -0.1915 0.2763 0.2784 0.5146 0.5172 4.0228 4.0303 4.0952 4.1102 4.6985 4.7034 4.8924 4.9058 5.1049 5.1200 5.3600 5.3689 6.0916 6.1122 6.3780 6.3925 6.6067 6.6240 6.8145 6.8252 6.9728 6.9777 7.3074 7.3210 7.4651 7.4937 7.7375 7.7637 7.9093 7.9295 8.2446 8.2599 8.5012 8.5207 8.6695 8.6906 8.8250 8.8524 9.0634 9.0753 9.1937 9.2049 9.2878 9.3119 9.3230 9.3577 9.3713 9.4089 9.4276 9.4426 9.4704 9.4966 9.5992 9.6371 9.6513 9.6731 9.7644 9.7876 9.8565 9.8822 9.9369 9.9738 10.0948 10.1354 11.4764 11.4896 11.8713 11.8916 11.9362 11.9469 12.2242 12.2404 12.6175 12.6405 12.8757 12.8894 13.1538 13.1696 13.2889 13.3024 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 6181 PWs) bands (ev): -4.1767 -4.1760 -3.7177 -3.7167 -3.5159 -3.5153 -3.2829 -3.2822 -0.7309 -0.7298 -0.4172 -0.4164 0.1420 0.1433 0.4813 0.4825 4.0431 4.0496 4.2343 4.2424 4.5095 4.5186 4.8356 4.8411 5.3678 5.3752 5.9045 5.9171 6.0126 6.0259 6.2809 6.2920 6.8400 6.8499 6.9905 7.0064 7.1037 7.1133 7.3123 7.3139 7.7785 7.7975 7.9274 7.9451 8.1299 8.1527 8.2630 8.3030 8.3985 8.4051 8.6546 8.6692 8.8251 8.8406 8.9855 9.0014 9.2271 9.2372 9.2616 9.2715 9.3022 9.3151 9.3775 9.4128 9.4250 9.4546 9.4968 9.5183 9.5734 9.5937 9.6575 9.6837 9.7233 9.7346 9.8950 9.9084 9.9610 9.9820 10.0940 10.1009 11.4903 11.5059 11.7677 11.7803 11.9194 11.9379 12.0926 12.1059 12.4879 12.5174 12.7115 12.7414 12.9167 12.9301 13.1312 13.1432 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 6142 PWs) bands (ev): -3.9017 -3.9011 -3.5983 -3.5978 -3.5517 -3.5507 -3.4137 -3.4131 -0.7554 -0.7543 -0.4559 -0.4552 -0.3612 -0.3606 -0.0089 -0.0083 4.3954 4.3985 4.6634 4.6723 4.7356 4.7471 4.8837 4.8937 5.7934 5.8037 5.8850 5.9022 6.2285 6.2331 6.4068 6.4104 6.5463 6.5541 6.8666 6.8747 6.9397 6.9492 6.9692 6.9830 8.3193 8.3296 8.3605 8.3778 8.4185 8.4431 8.5537 8.5689 8.6119 8.6358 8.9116 8.9289 8.9785 9.0307 9.0531 9.0806 9.1334 9.1516 9.1986 9.2131 9.2337 9.2546 9.2639 9.2865 9.2964 9.3178 9.4166 9.4306 9.4856 9.5079 9.5571 9.5730 9.5968 9.6167 9.7370 9.7505 9.7798 9.7978 9.8416 9.8578 11.2580 11.2697 11.5008 11.5153 11.5705 11.5793 11.7814 11.7908 12.6132 12.6295 12.7482 12.7586 12.9779 12.9987 13.0721 13.1060 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 6179 PWs) bands (ev): -5.0806 -5.0803 -3.4901 -3.4892 -3.1506 -3.1483 -3.0139 -3.0111 -0.4389 -0.4373 -0.0551 -0.0530 0.0292 0.0307 1.2383 1.2421 4.4006 4.4159 4.5845 4.5972 4.5981 4.6073 4.9844 4.9923 5.3582 5.3593 5.3710 5.3720 5.7637 5.7728 6.1083 6.1299 6.2670 6.2884 6.5390 6.6121 6.8488 6.8707 7.1860 7.1976 7.2237 7.2278 7.3139 7.3148 7.3389 7.3396 7.4867 7.4989 7.9438 7.9619 8.6149 8.6378 8.6629 8.6785 9.1208 9.1408 9.2428 9.2541 9.2937 9.3089 9.3537 9.3759 9.4413 9.4495 9.4669 9.4836 9.5067 9.5230 9.5253 9.5359 9.5395 9.5546 9.6328 9.6498 9.7558 9.7810 9.7841 9.7949 10.0462 10.0753 11.2719 11.2743 11.3041 11.3139 11.3244 11.3316 12.1475 12.1688 13.3222 13.3486 13.4717 13.4757 13.5265 13.5363 13.7483 13.7784 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 6179 PWs) bands (ev): -5.0903 -5.0899 -3.4074 -3.4070 -3.1794 -3.1779 -3.0327 -3.0319 -0.7068 -0.7044 -0.0022 -0.0001 0.2772 0.2796 1.1926 1.1932 4.4375 4.4483 4.5227 4.5320 4.6466 4.6495 4.9322 4.9421 5.1454 5.1548 5.5202 5.5459 5.8966 5.9102 6.0247 6.0341 6.3471 6.3654 6.6838 6.7208 6.8616 6.8628 7.0433 7.0498 7.1068 7.1166 7.2969 7.3234 7.3300 7.3504 7.6106 7.6359 7.8777 7.8810 8.6452 8.6540 8.7001 8.7182 9.1052 9.1259 9.2589 9.2624 9.2763 9.2792 9.3230 9.3582 9.4244 9.4570 9.4574 9.4661 9.4828 9.5095 9.5679 9.5758 9.5821 9.6427 9.6442 9.6898 9.7057 9.7120 9.8482 9.8910 9.9996 10.0070 11.2401 11.2421 11.2901 11.2926 11.3951 11.3954 12.1776 12.1852 13.1513 13.1637 13.2418 13.2445 13.4024 13.4143 13.9941 14.0175 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 6194 PWs) bands (ev): -4.6798 -4.6794 -4.0929 -4.0929 -3.0587 -3.0552 -3.0009 -2.9975 -0.3012 -0.2999 -0.1347 -0.1339 0.3520 0.3548 0.8015 0.8053 4.1084 4.1128 4.1238 4.1285 4.3594 4.3826 4.8032 4.8142 5.2621 5.2717 5.3333 5.3341 5.9089 5.9184 6.0965 6.1020 6.8182 6.8246 6.8722 6.8968 6.9993 7.0184 7.1840 7.1845 7.3546 7.3867 7.5431 7.5436 7.7062 7.7124 7.9071 7.9149 8.1182 8.1214 8.4924 8.5142 8.6455 8.6782 9.0808 9.1038 9.1676 9.1884 9.2438 9.2783 9.3845 9.3969 9.4334 9.4393 9.4697 9.4808 9.5360 9.5437 9.6256 9.6284 9.6692 9.6717 9.7468 9.7596 9.8877 9.8995 9.9395 9.9399 10.1444 10.1453 11.5040 11.5086 11.6051 11.6151 11.7141 11.7169 12.3062 12.3146 12.4771 12.5022 13.0161 13.0447 13.7238 13.7438 13.8072 13.8511 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 6194 PWs) bands (ev): -4.7606 -4.7601 -3.9069 -3.9064 -3.1515 -3.1507 -2.9637 -2.9633 -0.8265 -0.8256 0.2439 0.2464 0.5860 0.5870 0.7115 0.7133 4.0208 4.0210 4.2634 4.2646 4.3332 4.3437 4.7597 4.7626 4.8655 4.8711 5.6884 5.7016 6.0638 6.0755 6.1897 6.1958 6.6953 6.6992 6.8273 6.8302 6.9024 6.9133 7.1337 7.1485 7.3892 7.3955 7.4126 7.4165 7.8303 7.8358 8.1691 8.2093 8.2598 8.2830 8.4497 8.4625 8.6530 8.6780 8.7783 8.7925 9.2171 9.2233 9.2934 9.2980 9.3659 9.3821 9.4497 9.4535 9.4865 9.4964 9.5294 9.6051 9.6303 9.6369 9.6748 9.7327 9.7609 9.8070 9.8196 9.8435 9.9505 9.9741 10.0800 10.0941 11.5583 11.5705 11.5878 11.5926 11.6678 11.6679 12.2747 12.2755 12.6298 12.6559 12.8506 12.8588 13.0172 13.0175 14.0314 14.0461 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.2000 ( 6182 PWs) bands (ev): -4.9425 -4.9421 -3.4229 -3.4223 -3.4095 -3.4077 -3.0277 -3.0253 -0.3769 -0.3757 -0.0136 -0.0120 0.0683 0.0697 1.0083 1.0119 4.2026 4.2138 4.2674 4.2737 4.7136 4.7154 5.1318 5.1408 5.1696 5.1724 5.5081 5.5129 5.6254 5.6259 6.0451 6.0554 6.2974 6.3093 6.8921 6.9194 6.9283 6.9458 7.1661 7.1802 7.2107 7.2117 7.3701 7.3720 7.5271 7.5356 7.8586 7.8632 8.0842 8.1087 8.6602 8.6776 8.6941 8.7093 9.2036 9.2131 9.2380 9.2392 9.2864 9.3079 9.3487 9.3710 9.3876 9.3882 9.4605 9.4746 9.5093 9.5138 9.5541 9.5812 9.6134 9.6476 9.6876 9.7180 9.7935 9.7971 9.9031 9.9250 10.0593 10.0925 11.2732 11.2747 11.3936 11.3983 11.5227 11.5295 12.3209 12.3355 12.9444 12.9574 13.3527 13.3609 13.3791 13.4114 13.8541 13.8608 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2000-0.0000 ( 6182 PWs) bands (ev): -4.9535 -4.9531 -3.5184 -3.5175 -3.1593 -3.1586 -3.1244 -3.1236 -0.6509 -0.6477 -0.0639 -0.0597 0.2925 0.2957 1.0760 1.0804 4.1655 4.1736 4.3535 4.3633 4.6732 4.6854 5.0968 5.1060 5.2286 5.2379 5.4793 5.4949 5.6718 5.6931 5.9006 5.9257 6.3772 6.4059 6.7464 6.7671 6.9262 6.9645 7.1841 7.2024 7.3260 7.3444 7.3677 7.3788 7.6102 7.6347 7.8026 7.8364 8.1059 8.1126 8.4530 8.4641 8.8115 8.8171 9.2040 9.2140 9.2234 9.2359 9.2575 9.2800 9.3408 9.3547 9.4038 9.4276 9.4650 9.4751 9.5266 9.5310 9.5473 9.5715 9.6323 9.6476 9.7160 9.7349 9.7786 9.8014 9.9116 9.9405 10.0370 10.0868 11.2859 11.3008 11.3790 11.3814 11.5553 11.5778 12.2766 12.2921 12.9621 12.9751 13.0758 13.0793 13.3416 13.3576 13.6604 13.6722 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.4000 ( 6202 PWs) bands (ev): -4.5496 -4.5490 -3.9794 -3.9783 -3.2607 -3.2604 -3.1033 -3.1018 -0.1882 -0.1873 0.0158 0.0167 0.1641 0.1642 0.5414 0.5436 4.1870 4.1903 4.2664 4.2728 4.6117 4.6189 4.6495 4.6496 4.7880 4.7952 5.1008 5.1048 5.9728 5.9741 6.4340 6.4351 6.7353 6.7363 6.9250 6.9296 7.0244 7.0320 7.2864 7.2895 7.3399 7.3411 7.6577 7.6604 7.7030 7.7129 8.1836 8.1904 8.5795 8.5815 8.5968 8.6253 8.8597 8.8810 9.0082 9.0315 9.1508 9.1589 9.2621 9.2883 9.3664 9.3780 9.3909 9.4238 9.4946 9.5102 9.5583 9.5611 9.5801 9.5885 9.6811 9.6818 9.7932 9.7977 9.8830 9.8924 9.9290 9.9581 10.1128 10.1290 11.5636 11.5664 11.5817 11.5825 11.7260 11.7369 12.3191 12.3269 12.6984 12.7024 12.9497 12.9608 13.1505 13.1540 13.3768 13.3822 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2000-0.0000 ( 6202 PWs) bands (ev): -4.5660 -4.5657 -4.0121 -4.0120 -3.1247 -3.1221 -3.1022 -3.0991 -0.5201 -0.5169 -0.2929 -0.2902 0.4749 0.4782 0.7998 0.8040 4.1661 4.1717 4.3096 4.3256 4.6469 4.6590 4.6654 4.6708 4.7763 4.7793 5.1158 5.1258 5.9454 5.9711 6.2592 6.2692 6.8536 6.8843 6.9124 6.9510 7.1091 7.1430 7.2229 7.2391 7.2825 7.3037 7.7428 7.7502 7.8209 7.8307 8.1126 8.1274 8.3172 8.3330 8.6257 8.6414 8.8281 8.8475 9.0945 9.1091 9.1559 9.1818 9.2779 9.3239 9.3630 9.3699 9.4079 9.4150 9.4243 9.4890 9.5311 9.5382 9.5551 9.5936 9.6810 9.6859 9.8297 9.8400 9.8650 9.8763 9.9094 9.9175 10.1506 10.1544 11.5137 11.5202 11.5955 11.6140 11.8264 11.8491 12.1125 12.1183 12.6072 12.6181 12.9266 12.9446 13.0123 13.0426 13.4255 13.4503 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 6202 PWs) bands (ev): -4.6344 -4.6339 -3.8035 -3.8029 -3.3365 -3.3354 -3.0279 -3.0271 -0.7821 -0.7813 0.0403 0.0409 0.6047 0.6065 0.6117 0.6126 4.1553 4.1666 4.2213 4.2263 4.4756 4.4781 4.6432 4.6465 4.9693 4.9754 5.2672 5.2725 6.0286 6.0502 6.4097 6.4222 6.4377 6.4434 6.9066 6.9103 6.9816 6.9826 7.2586 7.2601 7.5664 7.5726 7.7794 7.7992 7.9883 8.0190 8.0713 8.0757 8.4314 8.4438 8.5380 8.5387 8.6954 8.7061 9.0206 9.0237 9.2023 9.2166 9.2982 9.3461 9.3500 9.3553 9.4109 9.4144 9.4911 9.5139 9.5431 9.5532 9.6049 9.6260 9.6835 9.7233 9.7873 9.7946 9.8622 9.8772 9.9110 9.9446 10.1081 10.1332 11.5535 11.5643 11.5819 11.5842 11.7787 11.7976 12.1541 12.1596 12.5853 12.5976 12.6831 12.6967 12.9104 12.9158 13.8160 13.8280 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 6202 PWs) bands (ev): -4.6364 -4.6360 -3.8404 -3.8400 -3.1844 -3.1835 -3.1240 -3.1223 -0.8054 -0.8030 -0.0608 -0.0572 0.4061 0.4077 0.9753 0.9804 3.8243 3.8308 3.9782 3.9830 4.7420 4.7634 4.9657 4.9883 5.0869 5.1053 5.4256 5.4394 5.8303 5.8503 6.1308 6.1840 6.6559 6.6636 6.6985 6.7077 7.1906 7.2094 7.3305 7.3527 7.5259 7.5429 7.6698 7.6832 7.8611 7.8854 7.9895 8.0098 8.1743 8.2032 8.6961 8.7094 8.7609 8.7924 8.9964 9.0105 9.1958 9.2130 9.3048 9.3324 9.3549 9.3756 9.4469 9.4585 9.4638 9.4954 9.5429 9.5519 9.6065 9.6218 9.7302 9.7582 9.7700 9.8063 9.8389 9.8616 9.9366 9.9664 10.0736 10.1022 11.4770 11.4908 11.6971 11.7219 12.0253 12.0539 12.0916 12.0996 12.5366 12.5486 12.6627 12.6772 13.0909 13.1050 13.8830 13.8911 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2000 ( 6202 PWs) bands (ev): -4.5522 -4.5517 -3.9879 -3.9876 -3.2448 -3.2419 -3.0903 -3.0873 -0.2818 -0.2805 -0.1374 -0.1373 0.3179 0.3204 0.6526 0.6562 3.8653 3.8735 3.9119 3.9189 4.7214 4.7353 4.9914 4.9972 5.2895 5.3013 5.3155 5.3236 5.8569 5.8653 5.9301 5.9379 6.7067 6.7251 6.9620 6.9657 7.2569 7.2613 7.3743 7.3767 7.4439 7.4557 7.5504 7.5555 7.6973 7.7044 8.0296 8.0493 8.1200 8.1543 8.7379 8.7560 8.7868 8.8196 9.1071 9.1337 9.2466 9.2718 9.2961 9.3004 9.3613 9.3634 9.4130 9.4311 9.4443 9.4572 9.5079 9.5279 9.6167 9.6382 9.6669 9.6796 9.7913 9.8190 9.8587 9.8660 9.9341 9.9650 10.1283 10.1354 11.4531 11.4596 11.7128 11.7131 12.0354 12.0360 12.1249 12.1328 12.4967 12.5284 12.7809 12.8102 13.5436 13.5542 13.7321 13.7482 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.4000 ( 6182 PWs) bands (ev): -4.1954 -4.1944 -3.7065 -3.7056 -3.6994 -3.6975 -3.3554 -3.3534 -0.1270 -0.1256 -0.0198 -0.0187 0.1371 0.1389 0.2998 0.3022 3.9170 3.9222 3.9646 3.9697 4.3855 4.3930 4.4177 4.4197 5.4399 5.4473 5.8312 5.8316 5.8951 5.8966 6.1411 6.1418 6.8424 6.8449 7.1037 7.1134 7.2545 7.2705 7.2756 7.2781 7.7197 7.7472 7.8713 7.8856 7.9141 7.9144 8.0765 8.0945 8.4077 8.4304 8.7158 8.7275 8.8645 8.8820 8.9417 8.9502 9.2070 9.2132 9.2622 9.2670 9.3152 9.3278 9.4500 9.4525 9.4876 9.5029 9.5571 9.5681 9.6061 9.6223 9.7203 9.7348 9.8601 9.8703 9.9871 9.9915 10.0255 10.0384 10.3001 10.3112 11.7206 11.7303 11.7628 11.7647 12.1171 12.1212 12.1532 12.1661 12.4684 12.4917 12.5076 12.5227 12.8934 12.9000 12.9256 12.9361 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4000-0.0000 ( 6182 PWs) bands (ev): -4.2939 -4.2937 -3.8803 -3.8801 -3.3670 -3.3664 -3.2338 -3.2323 -0.7481 -0.7453 -0.5401 -0.5389 0.5825 0.5844 0.8782 0.8814 3.8823 3.8896 4.0493 4.0590 4.3864 4.4036 4.4973 4.5162 5.3605 5.3637 5.6916 5.7029 6.0278 6.0305 6.0822 6.1074 6.8762 6.8931 7.1030 7.1154 7.2643 7.2812 7.3487 7.3638 7.6261 7.6656 7.8279 7.8333 7.9930 8.0022 8.0549 8.0776 8.3119 8.3397 8.6059 8.6174 8.8806 8.8949 8.9247 8.9678 9.2060 9.2372 9.2536 9.2775 9.3250 9.3656 9.4019 9.4294 9.5075 9.5406 9.5663 9.5970 9.6095 9.6571 9.7056 9.7212 9.8275 9.8375 9.9097 9.9346 10.0608 10.0973 10.2922 10.3075 11.6558 11.6672 11.7952 11.8121 11.9175 11.9216 12.1145 12.1235 12.3620 12.3959 12.4936 12.5165 12.8864 12.9245 13.0766 13.1221 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2000 0.2000 ( 6181 PWs) bands (ev): -4.4435 -4.4430 -3.9145 -3.9143 -3.2523 -3.2497 -3.1758 -3.1735 -0.5358 -0.5334 -0.3040 -0.3019 0.3395 0.3422 0.5971 0.6005 4.0281 4.0303 4.1017 4.1069 4.7279 4.7467 4.9190 4.9265 5.0446 5.0586 5.3974 5.4083 5.9747 5.9868 6.2902 6.3038 6.7395 6.7498 6.8704 6.8969 7.0324 7.0410 7.3888 7.4148 7.5102 7.5185 7.6965 7.7166 7.9085 7.9269 8.1519 8.1794 8.3810 8.4052 8.6173 8.6373 8.8811 8.9154 9.1034 9.1194 9.1958 9.2247 9.2859 9.3050 9.3208 9.3303 9.3853 9.3929 9.4055 9.4397 9.4601 9.4706 9.5801 9.6103 9.6712 9.6911 9.7902 9.8001 9.8471 9.8759 9.9462 9.9885 10.1148 10.1412 11.4699 11.4769 11.8029 11.8253 12.0063 12.0211 12.2053 12.2191 12.5151 12.5288 12.7110 12.7403 13.0798 13.0957 13.4595 13.5008 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 6181 PWs) bands (ev): -4.5146 -4.5141 -3.7475 -3.7470 -3.3167 -3.3155 -3.1689 -3.1684 -0.8102 -0.8083 -0.0737 -0.0708 0.1426 0.1450 0.8242 0.8277 4.0212 4.0265 4.0812 4.0876 4.6715 4.6792 4.9119 4.9277 5.1310 5.1450 5.4439 5.4519 5.9655 5.9691 6.4351 6.4474 6.6135 6.6240 6.7800 6.7841 6.9450 6.9509 7.3687 7.3916 7.6878 7.6922 7.8021 7.8280 7.8810 7.8982 8.1760 8.2076 8.4050 8.4342 8.5471 8.5725 8.8083 8.8268 9.0631 9.0648 9.2038 9.2123 9.2812 9.3088 9.3342 9.3576 9.3746 9.3829 9.4439 9.4735 9.5024 9.5142 9.5864 9.6271 9.6911 9.7132 9.7589 9.7857 9.8412 9.8587 9.9339 9.9707 10.0980 10.1408 11.4667 11.4830 11.7933 11.8157 12.0202 12.0279 12.1611 12.1763 12.4230 12.4382 12.7761 12.8100 12.9460 12.9778 13.5429 13.5656 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2000-0.4000 ( 6181 PWs) bands (ev): -4.1044 -4.1035 -3.6623 -3.6617 -3.6437 -3.6422 -3.3645 -3.3628 -0.4249 -0.4238 -0.1910 -0.1897 -0.0330 -0.0321 0.1920 0.1932 4.0709 4.0761 4.2402 4.2483 4.5033 4.5140 4.7095 4.7151 5.4560 5.4597 5.8699 5.8779 6.0503 6.0619 6.2218 6.2256 6.7928 6.7981 7.0156 7.0281 7.1286 7.1356 7.3078 7.3186 7.8404 7.8477 7.9437 7.9686 8.0377 8.0660 8.2908 8.3006 8.4620 8.4839 8.6399 8.6531 8.9067 8.9244 8.9797 8.9873 9.2071 9.2354 9.2405 9.2504 9.2969 9.3106 9.3764 9.3898 9.4118 9.4374 9.4817 9.5174 9.5708 9.5849 9.6487 9.6590 9.7210 9.7576 9.8975 9.9240 9.9765 9.9967 10.1235 10.1426 11.5044 11.5120 11.7929 11.7952 11.9595 11.9766 12.1536 12.1630 12.5790 12.5997 12.6683 12.6851 12.8796 12.8983 13.1158 13.1383 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4000 0.2000 ( 6181 PWs) bands (ev): -4.1871 -4.1868 -3.7980 -3.7977 -3.3604 -3.3598 -3.3068 -3.3053 -0.7993 -0.7972 -0.5705 -0.5696 0.2428 0.2440 0.5742 0.5761 4.0607 4.0683 4.2412 4.2553 4.5704 4.5826 4.7860 4.7924 5.3973 5.4040 5.8361 5.8437 5.9536 5.9566 6.2809 6.3014 6.8272 6.8355 7.0505 7.0557 7.1758 7.1801 7.2855 7.2956 7.8196 7.8442 7.9436 7.9597 8.0901 8.0949 8.2101 8.2430 8.4427 8.4656 8.4996 8.5287 8.9290 8.9410 8.9770 9.0246 9.1955 9.2319 9.2389 9.2679 9.3049 9.3285 9.3674 9.3824 9.4030 9.4284 9.5180 9.5413 9.5858 9.6269 9.6532 9.6628 9.6744 9.7044 9.8723 9.8940 9.9867 10.0263 10.1218 10.1353 11.4573 11.4650 11.7390 11.7488 11.9323 11.9446 12.2355 12.2611 12.4020 12.4150 12.5451 12.5621 12.9112 12.9352 13.2200 13.2381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6209 ev ! total energy = -470.50385628 Ry Harris-Foulkes estimate = -470.50385628 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.64751918 Ry hartree contribution = 88.77142607 Ry xc contribution = -197.55644631 Ry ewald contribution = -334.07131685 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file CoAsS.save init_run : 11.74s CPU 22.05s WALL ( 1 calls) electrons : 429.10s CPU 438.28s WALL ( 1 calls) Called by init_run: wfcinit : 7.24s CPU 8.54s WALL ( 1 calls) potinit : 0.64s CPU 1.83s WALL ( 1 calls) Called by electrons: c_bands : 370.98s CPU 376.92s WALL ( 18 calls) sum_band : 46.64s CPU 47.56s WALL ( 18 calls) v_of_rho : 0.42s CPU 1.18s WALL ( 19 calls) v_h : 0.02s CPU 0.03s WALL ( 19 calls) v_xc : 0.39s CPU 0.86s WALL ( 19 calls) newd : 11.10s CPU 11.32s WALL ( 19 calls) mix_rho : 0.40s CPU 1.62s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.85s WALL ( 999 calls) cegterg : 354.08s CPU 359.79s WALL ( 486 calls) Called by sum_band: sum_band:bec : 8.69s CPU 8.87s WALL ( 486 calls) addusdens : 3.34s CPU 3.42s WALL ( 18 calls) Called by *egterg: h_psi : 158.37s CPU 161.13s WALL ( 1678 calls) s_psi : 36.76s CPU 36.82s WALL ( 1678 calls) g_psi : 0.31s CPU 0.32s WALL ( 1165 calls) cdiaghg : 101.82s CPU 101.75s WALL ( 1651 calls) cegterg:over : 27.37s CPU 27.31s WALL ( 1165 calls) cegterg:upda : 7.20s CPU 7.40s WALL ( 1165 calls) cegterg:last : 4.25s CPU 4.33s WALL ( 486 calls) Called by h_psi: h_psi:vloc : 93.03s CPU 94.21s WALL ( 1678 calls) h_psi:vnl : 65.01s CPU 66.48s WALL ( 1678 calls) add_vuspsi : 27.68s CPU 28.69s WALL ( 1678 calls) General routines calbec : 51.54s CPU 51.86s WALL ( 2164 calls) fft : 0.90s CPU 1.99s WALL ( 573 calls) ffts : 0.17s CPU 0.17s WALL ( 148 calls) fftw : 105.47s CPU 106.07s WALL ( 563984 calls) interpolate : 0.43s CPU 0.43s WALL ( 148 calls) Parallel routines fft_scatter : 68.67s CPU 68.82s WALL ( 564705 calls) PWSCF : 7m34.37s CPU 8m27.94s WALL This run was terminated on: 16:33:23 15Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=