Program PWSCF v.5.4.0 starts on 21Mar2017 at 15:25:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 16 4 7074 806 118 Max 71 17 5 7083 839 133 Sum 5077 1211 345 509607 59083 9015 bravais-lattice index = 14 lattice parameter (alat) = 9.7718 a.u. unit-cell volume = 1868.2841 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.771773 celldm(2)= 1.045833 celldm(3)= 1.914523 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 1.045833 0.000000 ) a(3) = ( 0.000000 0.000000 1.914523 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.956176 -0.000000 ) b(3) = ( 0.000000 0.000000 0.522323 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Cd 12.00 112.41100 Cd( 1.00) P 5.00 30.97380 P( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5229163 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9572617 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5229163 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9572617 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1741077), wk = 0.0222222 k( 3) = ( 0.0000000 0.1912352 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1912352 0.1741077), wk = 0.0444444 k( 5) = ( 0.0000000 0.3824704 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3824704 0.1741077), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1741077), wk = 0.0444444 k( 9) = ( 0.1666667 0.1912352 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1912352 0.1741077), wk = 0.0888889 k( 11) = ( 0.1666667 0.3824704 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3824704 0.1741077), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1741077), wk = 0.0444444 k( 15) = ( 0.3333333 0.1912352 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1912352 0.1741077), wk = 0.0888889 k( 17) = ( 0.3333333 0.3824704 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3824704 0.1741077), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1741077), wk = 0.0222222 k( 21) = ( -0.5000000 0.1912352 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1912352 0.1741077), wk = 0.0444444 k( 23) = ( -0.5000000 0.3824704 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3824704 0.1741077), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 509607 G-vectors FFT dimensions: ( 80, 90, 160) Smooth grid: 59083 G-vectors FFT dimensions: ( 40, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 222, 106) NL pseudopotentials 0.69 Mb ( 111, 408) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.05 Mb ( 7079) G-vector shells 0.03 Mb ( 3533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 222, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 87.98327, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 4.6 total cpu time spent up to now is 42.4 secs total energy = -513.86851207 Ry Harris-Foulkes estimate = -513.99803671 Ry estimated scf accuracy < 0.30071733 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.4 total cpu time spent up to now is 56.2 secs total energy = -513.90487594 Ry Harris-Foulkes estimate = -513.92710756 Ry estimated scf accuracy < 0.03792698 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-05, avg # of iterations = 6.0 total cpu time spent up to now is 78.9 secs total energy = -513.91734834 Ry Harris-Foulkes estimate = -513.92203533 Ry estimated scf accuracy < 0.00849210 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-06, avg # of iterations = 3.0 total cpu time spent up to now is 94.8 secs total energy = -513.91936288 Ry Harris-Foulkes estimate = -513.91992190 Ry estimated scf accuracy < 0.00103167 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 3.7 total cpu time spent up to now is 110.0 secs total energy = -513.91964001 Ry Harris-Foulkes estimate = -513.91967545 Ry estimated scf accuracy < 0.00008320 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 125.0 secs total energy = -513.91966731 Ry Harris-Foulkes estimate = -513.91966761 Ry estimated scf accuracy < 0.00000214 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 3.9 total cpu time spent up to now is 142.6 secs total energy = -513.91966826 Ry Harris-Foulkes estimate = -513.91966835 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 157.1 secs total energy = -513.91966836 Ry Harris-Foulkes estimate = -513.91966836 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 171.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7387 PWs) bands (ev): -6.9998 -6.9998 -6.8182 -6.8182 -4.4621 -4.4621 -4.2597 -4.2597 -4.1461 -4.1461 -4.1295 -4.1295 -2.4912 -2.4912 -2.2643 -2.2643 -2.1692 -2.1692 -2.1381 -2.1381 -2.1159 -2.1159 -2.0716 -2.0716 -1.9668 -1.9668 -1.8437 -1.8437 -1.7095 -1.7095 -1.5809 -1.5809 -1.5367 -1.5367 -1.4699 -1.4699 -1.4496 -1.4496 -1.4371 -1.4371 -1.4105 -1.4105 -1.3799 -1.3799 -1.3525 -1.3525 -1.1864 -1.1864 -1.1464 -1.1464 -1.0898 -1.0898 -0.0171 -0.0171 0.8120 0.8120 1.3210 1.3210 1.3636 1.3636 1.7349 1.7349 2.0063 2.0063 2.1139 2.1139 3.0516 3.0516 3.3550 3.3550 3.8734 3.8734 3.9914 3.9914 4.3950 4.3950 4.8648 4.8648 4.9576 4.9576 5.1616 5.1616 5.4167 5.4167 6.1140 6.1140 6.3296 6.3296 8.0951 8.0951 8.1390 8.1390 8.3516 8.3516 8.4706 8.4706 8.8415 8.8415 8.9058 8.9058 9.2931 9.2931 9.8322 9.8322 9.8798 9.8798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1741 ( 7377 PWs) bands (ev): -6.9577 -6.9575 -6.8672 -6.8669 -4.4126 -4.3955 -4.3104 -4.2925 -4.1476 -4.1430 -4.1402 -4.1370 -2.4986 -2.3969 -2.3932 -2.2726 -2.1828 -2.1727 -2.1706 -2.1420 -2.1096 -2.0946 -2.0926 -2.0686 -1.9248 -1.9151 -1.8936 -1.8277 -1.7103 -1.6471 -1.6020 -1.5931 -1.5483 -1.5387 -1.5216 -1.4895 -1.4499 -1.4441 -1.4191 -1.4098 -1.4095 -1.3931 -1.3916 -1.3741 -1.3187 -1.2457 -1.2333 -1.1766 -1.1412 -1.1399 -1.1080 -1.0941 0.0999 0.1414 0.5018 0.5356 1.3148 1.3174 1.3316 1.3317 1.7606 1.7618 1.8552 1.8583 2.4040 2.4074 2.7684 2.7814 3.6487 3.6625 3.8941 3.8943 4.2636 4.2645 4.3700 4.3723 4.8766 4.9058 5.0031 5.0097 5.1422 5.1557 5.4713 5.4929 5.8777 5.8804 5.9432 5.9636 7.9198 7.9447 7.9499 7.9796 8.3014 8.3228 8.5190 8.5546 9.0251 9.0298 9.1298 9.1341 9.2887 9.2898 9.7746 9.7821 10.4031 10.4417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1912-0.0000 ( 7404 PWs) bands (ev): -6.9408 -6.9408 -6.7893 -6.7892 -4.4275 -4.4249 -4.2830 -4.2732 -4.2287 -4.2275 -4.1998 -4.1955 -2.4844 -2.4631 -2.3353 -2.2683 -2.1723 -2.1534 -2.1334 -2.1218 -2.1105 -2.1095 -2.0746 -2.0609 -1.9710 -1.9664 -1.9043 -1.8497 -1.7517 -1.6905 -1.5821 -1.5570 -1.5463 -1.5090 -1.4988 -1.4664 -1.4609 -1.4464 -1.4399 -1.4173 -1.4115 -1.3999 -1.3714 -1.3554 -1.3471 -1.3281 -1.2688 -1.2528 -1.2122 -1.1637 -1.1180 -1.1145 0.0735 0.1149 0.8536 0.8686 1.2873 1.3011 1.3774 1.3898 1.5923 1.6033 2.0354 2.0434 2.1379 2.1593 3.1370 3.1556 3.3641 3.3739 3.5467 3.5555 4.0082 4.0165 4.2425 4.2432 4.8132 4.8369 4.9540 4.9542 5.1575 5.1647 5.7951 5.7952 5.8737 5.8970 6.2414 6.2435 8.0341 8.0511 8.2334 8.2409 8.3947 8.3981 8.9444 8.9491 9.1623 9.1823 9.2661 9.2695 9.5837 9.6233 9.7843 9.8042 10.2390 10.2960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1912 0.1741 ( 7389 PWs) bands (ev): -6.9051 -6.9049 -6.8294 -6.8292 -4.3986 -4.3853 -4.3248 -4.3141 -4.2177 -4.2172 -4.1997 -4.1924 -2.4851 -2.4124 -2.3875 -2.2857 -2.1674 -2.1616 -2.1553 -2.1290 -2.1112 -2.1067 -2.0839 -2.0633 -1.9570 -1.9417 -1.9069 -1.8659 -1.7128 -1.6519 -1.6173 -1.5750 -1.5447 -1.5259 -1.5019 -1.4794 -1.4523 -1.4511 -1.4183 -1.4071 -1.4024 -1.3965 -1.3800 -1.3651 -1.3113 -1.2719 -1.2573 -1.2367 -1.1988 -1.1818 -1.1648 -1.0991 0.1994 0.2373 0.5705 0.5977 1.3067 1.3180 1.3493 1.3577 1.6499 1.6631 1.7977 1.8134 2.4643 2.4763 2.8311 2.8422 3.7034 3.7122 3.7916 3.8030 3.9714 3.9867 4.1853 4.2021 4.7834 4.8209 5.0220 5.0357 5.1016 5.1199 5.5823 5.5987 5.9468 5.9569 6.1046 6.1097 7.9247 7.9404 8.0590 8.0831 8.6207 8.6382 9.0523 9.0730 9.1800 9.1872 9.3031 9.3107 9.5996 9.6077 9.9648 9.9933 10.0557 10.1010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3825-0.0000 ( 7420 PWs) bands (ev): -6.8190 -6.8189 -6.7577 -6.7576 -4.3765 -4.3703 -4.3694 -4.3687 -4.3458 -4.3434 -4.2741 -4.2709 -2.4444 -2.4173 -2.4150 -2.3235 -2.1257 -2.1256 -2.1140 -2.1089 -2.1053 -2.0924 -2.0619 -2.0277 -2.0248 -2.0113 -1.9835 -1.9595 -1.6828 -1.6666 -1.6118 -1.5984 -1.5014 -1.4954 -1.4860 -1.4762 -1.4632 -1.4388 -1.4237 -1.4145 -1.3996 -1.3994 -1.3626 -1.3467 -1.3452 -1.3268 -1.3165 -1.2959 -1.2541 -1.2474 -1.1726 -1.1616 0.3661 0.3844 0.7455 0.7485 1.2915 1.2979 1.3965 1.3991 1.5132 1.5207 1.8583 1.8609 2.3017 2.3079 2.8785 2.8861 3.4041 3.4148 3.6375 3.6480 3.8626 3.8706 4.4734 4.4764 4.4951 4.5111 5.0180 5.0367 5.0715 5.0907 5.3947 5.4153 6.1532 6.1817 6.2958 6.3129 8.1892 8.2116 8.2626 8.2764 9.1545 9.1819 9.3144 9.3192 9.7108 9.7185 9.8957 9.8983 9.9596 9.9774 10.2046 10.2132 10.6208 10.6523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3825 0.1741 ( 7402 PWs) bands (ev): -6.8034 -6.8033 -6.7727 -6.7726 -4.4287 -4.4238 -4.4142 -4.4123 -4.2744 -4.2709 -4.2516 -4.2433 -2.4356 -2.4226 -2.3982 -2.3482 -2.1322 -2.1215 -2.1168 -2.1090 -2.1043 -2.1011 -2.0746 -2.0463 -2.0161 -2.0093 -1.9563 -1.9457 -1.6775 -1.6616 -1.6357 -1.6018 -1.5009 -1.4970 -1.4761 -1.4669 -1.4525 -1.4442 -1.4141 -1.4060 -1.3963 -1.3942 -1.3813 -1.3588 -1.3373 -1.3300 -1.3211 -1.3102 -1.2315 -1.2006 -1.1867 -1.1461 0.4422 0.4559 0.6381 0.6482 1.2662 1.2728 1.3322 1.3392 1.5775 1.5832 1.7065 1.7122 2.5376 2.5439 2.9359 2.9420 3.0585 3.0674 3.4229 3.4369 4.3492 4.3592 4.5053 4.5155 4.7304 4.7530 4.9585 4.9776 5.1716 5.1974 5.4111 5.4251 5.8828 5.8945 6.0962 6.1054 8.3405 8.3598 8.6355 8.6441 8.8350 8.8549 9.3291 9.3367 9.5230 9.5326 9.7492 9.7587 10.0882 10.1063 10.1869 10.2101 10.4301 10.4525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 7351 PWs) bands (ev): -6.8977 -6.8977 -6.7243 -6.7243 -4.9172 -4.9172 -4.8679 -4.8679 -3.7106 -3.7106 -3.5724 -3.5724 -2.5134 -2.5134 -2.3114 -2.3114 -2.1534 -2.1534 -2.1356 -2.1356 -2.1026 -2.1026 -2.0628 -2.0628 -1.9854 -1.9854 -1.8564 -1.8564 -1.7174 -1.7174 -1.5648 -1.5648 -1.5370 -1.5370 -1.4689 -1.4689 -1.4484 -1.4484 -1.4333 -1.4333 -1.4015 -1.4015 -1.3699 -1.3699 -1.3487 -1.3487 -1.2359 -1.2359 -1.1402 -1.1402 -1.0680 -1.0680 -0.1738 -0.1738 0.5498 0.5498 1.3728 1.3728 1.4671 1.4671 1.7431 1.7431 2.2106 2.2106 2.2328 2.2328 2.9996 2.9996 3.4727 3.4727 3.7761 3.7761 4.0432 4.0432 4.2168 4.2168 4.5708 4.5708 4.7034 4.7034 4.7529 4.7529 5.6844 5.6844 6.1205 6.1205 6.4080 6.4080 8.3802 8.3802 8.4024 8.4024 8.4430 8.4430 8.4947 8.4947 9.2650 9.2650 9.3168 9.3168 9.3353 9.3353 10.0319 10.0319 10.3092 10.3092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1741 ( 7376 PWs) bands (ev): -6.8574 -6.8572 -6.7710 -6.7708 -4.9044 -4.8984 -4.8791 -4.8742 -3.6809 -3.6738 -3.6070 -3.6023 -2.5216 -2.4321 -2.4271 -2.3134 -2.1719 -2.1601 -2.1458 -2.1391 -2.0994 -2.0991 -2.0848 -2.0594 -1.9653 -1.9360 -1.8528 -1.8392 -1.7446 -1.6587 -1.6040 -1.6015 -1.5419 -1.5166 -1.5031 -1.4865 -1.4611 -1.4331 -1.4217 -1.4077 -1.4027 -1.3846 -1.3812 -1.3704 -1.3174 -1.2616 -1.2607 -1.2238 -1.1476 -1.1357 -1.0721 -1.0629 -0.0653 -0.0192 0.2960 0.3341 1.3648 1.3668 1.4062 1.4065 1.7814 1.7826 1.9224 1.9270 2.6498 2.6501 2.9643 2.9707 3.5387 3.5484 3.7614 3.7667 4.0917 4.0947 4.1451 4.1490 4.6531 4.6618 4.7162 4.7363 4.8739 4.8972 5.6021 5.6478 5.9631 5.9737 6.2677 6.2722 8.0583 8.0805 8.0808 8.1044 8.7648 8.7796 8.7876 8.8013 9.1806 9.1961 9.2712 9.2815 9.5470 9.5511 9.8996 9.9069 10.2515 10.2897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1912-0.0000 ( 7383 PWs) bands (ev): -6.8415 -6.8415 -6.6971 -6.6970 -4.9205 -4.9187 -4.8845 -4.8831 -3.7450 -3.7427 -3.6285 -3.6250 -2.5087 -2.4844 -2.3794 -2.2921 -2.1606 -2.1509 -2.1268 -2.1220 -2.0921 -2.0867 -2.0656 -2.0585 -1.9827 -1.9754 -1.9093 -1.8682 -1.7627 -1.7008 -1.5784 -1.5497 -1.5483 -1.5107 -1.4855 -1.4762 -1.4544 -1.4395 -1.4369 -1.4127 -1.4000 -1.3981 -1.3721 -1.3467 -1.3403 -1.3159 -1.2631 -1.2501 -1.2306 -1.1632 -1.1488 -1.1236 -0.1133 -0.0597 0.4842 0.4923 1.0416 1.0474 1.6340 1.6422 1.7905 1.8004 2.1016 2.1197 2.3843 2.3906 3.0319 3.0478 3.3033 3.3054 3.5603 3.5650 3.8893 3.8900 4.4660 4.4832 4.4962 4.4967 5.0217 5.0484 5.0885 5.1060 5.7992 5.8132 5.9633 5.9793 6.1438 6.1511 8.2252 8.2406 8.2569 8.2777 8.6433 8.6483 8.8917 8.8940 9.3564 9.3627 9.5521 9.5684 9.5930 9.6306 9.7900 9.8034 10.5687 10.6015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1912 0.1741 ( 7394 PWs) bands (ev): -6.8074 -6.8072 -6.7352 -6.7350 -4.9304 -4.9256 -4.8729 -4.8696 -3.7484 -3.7406 -3.6292 -3.6215 -2.5093 -2.4481 -2.4125 -2.3143 -2.1699 -2.1522 -2.1335 -2.1214 -2.1019 -2.0928 -2.0752 -2.0577 -1.9768 -1.9435 -1.9170 -1.8670 -1.7326 -1.6743 -1.6154 -1.5759 -1.5481 -1.5076 -1.4888 -1.4695 -1.4564 -1.4500 -1.4146 -1.4055 -1.4003 -1.3841 -1.3810 -1.3587 -1.3087 -1.2785 -1.2638 -1.2476 -1.2024 -1.1750 -1.1542 -1.1106 -0.0504 0.0055 0.3200 0.3558 1.0324 1.0400 1.5288 1.5349 1.8528 1.8616 2.1021 2.1194 2.4877 2.4905 2.8728 2.8791 3.3345 3.3492 3.7512 3.7516 4.0290 4.0332 4.3251 4.3383 4.6318 4.6414 4.9617 4.9751 5.1125 5.1350 5.5872 5.6025 6.0300 6.0401 6.0949 6.1066 8.0824 8.0990 8.4113 8.4306 8.6585 8.6674 8.9454 8.9565 9.0940 9.1054 9.4747 9.4877 9.6961 9.7191 10.0958 10.1069 10.4157 10.4534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3825-0.0000 ( 7423 PWs) bands (ev): -6.7258 -6.7257 -6.6676 -6.6674 -4.9310 -4.9304 -4.9193 -4.9192 -3.7816 -3.7784 -3.7343 -3.7310 -2.4676 -2.4448 -2.4381 -2.3401 -2.1243 -2.1236 -2.1121 -2.1048 -2.0928 -2.0839 -2.0554 -2.0495 -2.0279 -1.9926 -1.9790 -1.9322 -1.6961 -1.6919 -1.6114 -1.6049 -1.5127 -1.4990 -1.4793 -1.4748 -1.4546 -1.4321 -1.4263 -1.4124 -1.3992 -1.3905 -1.3566 -1.3422 -1.3407 -1.3276 -1.3187 -1.2874 -1.2381 -1.2349 -1.1804 -1.1721 0.0356 0.0685 0.3005 0.3028 1.0281 1.0329 1.4391 1.4403 1.7519 1.7575 1.8140 1.8180 2.8012 2.8051 2.9972 2.9994 3.1968 3.2030 3.4966 3.5015 4.1727 4.1753 4.5392 4.5430 4.5797 4.5982 4.9779 4.9846 5.2383 5.2543 5.4583 5.4677 6.1158 6.1310 6.1337 6.1519 8.4067 8.4242 8.5153 8.5162 9.0658 9.0671 9.2542 9.2700 9.5907 9.5935 9.7981 9.8014 10.2132 10.2361 10.2889 10.2904 10.4765 10.4861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3825 0.1741 ( 7402 PWs) bands (ev): -6.7111 -6.7108 -6.6819 -6.6816 -4.9747 -4.9720 -4.8781 -4.8758 -3.8460 -3.8432 -3.6691 -3.6659 -2.4666 -2.4494 -2.4157 -2.3601 -2.1412 -2.1271 -2.1123 -2.1027 -2.0952 -2.0839 -2.0555 -2.0362 -2.0256 -2.0145 -1.9544 -1.9323 -1.6953 -1.6831 -1.6298 -1.5977 -1.5160 -1.4949 -1.4684 -1.4604 -1.4535 -1.4374 -1.4198 -1.4018 -1.3962 -1.3841 -1.3694 -1.3481 -1.3373 -1.3308 -1.3177 -1.2962 -1.2440 -1.2161 -1.1798 -1.1495 0.0212 0.0466 0.3146 0.3286 0.9315 0.9375 1.4623 1.4682 1.7072 1.7137 2.0164 2.0205 2.4852 2.4895 2.8968 2.9047 3.3785 3.3864 3.6265 3.6313 4.1910 4.1990 4.3448 4.3567 4.8740 4.8937 4.9965 5.0212 5.1451 5.1547 5.5221 5.5373 5.9495 5.9643 6.1647 6.1723 8.4823 8.4984 8.7115 8.7238 8.9940 9.0053 9.2482 9.2607 9.5301 9.5485 9.8599 9.8706 10.0926 10.1137 10.2914 10.3255 10.4215 10.4476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 7383 PWs) bands (ev): -6.5995 -6.5995 -6.4516 -6.4516 -5.5327 -5.5327 -5.4945 -5.4945 -3.1874 -3.1874 -3.0650 -3.0650 -2.5925 -2.5925 -2.4477 -2.4477 -2.1444 -2.1444 -2.1254 -2.1254 -2.0654 -2.0654 -2.0342 -2.0342 -1.9989 -1.9989 -1.8863 -1.8863 -1.7355 -1.7355 -1.6025 -1.6025 -1.4876 -1.4876 -1.4750 -1.4750 -1.4452 -1.4452 -1.4193 -1.4193 -1.3812 -1.3812 -1.3714 -1.3714 -1.3272 -1.3272 -1.2964 -1.2964 -1.1351 -1.1351 -0.9144 -0.9144 -0.5819 -0.5819 0.0024 0.0024 1.5859 1.5859 1.8030 1.8030 1.8988 1.8988 2.4487 2.4487 2.6910 2.6910 2.7395 2.7395 3.2066 3.2066 3.2274 3.2274 3.8063 3.8063 3.8762 3.8762 4.1908 4.1908 4.7806 4.7806 5.0473 5.0473 5.8057 5.8057 6.0642 6.0642 6.2664 6.2664 8.3502 8.3502 8.6475 8.6475 8.8221 8.8221 9.3316 9.3316 9.6557 9.6557 9.7594 9.7594 9.9606 9.9606 10.0345 10.0345 10.3907 10.3908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1741 ( 7361 PWs) bands (ev): -6.5647 -6.5646 -6.4909 -6.4908 -5.5235 -5.5212 -5.5041 -5.5019 -3.1640 -3.1594 -3.0927 -3.0787 -2.6026 -2.5440 -2.5378 -2.4301 -2.1494 -2.1299 -2.1148 -2.1087 -2.0939 -2.0814 -2.0564 -2.0473 -1.9800 -1.9773 -1.8859 -1.8062 -1.7732 -1.7191 -1.6350 -1.6291 -1.5008 -1.4893 -1.4825 -1.4611 -1.4532 -1.4292 -1.4261 -1.4006 -1.3966 -1.3744 -1.3677 -1.3542 -1.3344 -1.3270 -1.2918 -1.2706 -1.0970 -1.0842 -0.9538 -0.9350 -0.4874 -0.4313 -0.1837 -0.1388 1.5853 1.5868 1.6791 1.6793 1.9569 1.9574 2.1565 2.1600 2.8577 2.8577 3.0718 3.0754 3.1503 3.1536 3.2700 3.2709 3.7278 3.7294 3.9883 3.9974 4.2558 4.2603 4.6519 4.6665 5.1428 5.1475 5.5182 5.5265 6.1149 6.1218 6.2062 6.2120 8.4676 8.4870 8.5954 8.6240 9.0903 9.1025 9.1802 9.1854 9.5586 9.5597 9.6592 9.6754 9.9227 9.9400 10.0194 10.0339 10.2866 10.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1912-0.0000 ( 7387 PWs) bands (ev): -6.5518 -6.5518 -6.4293 -6.4290 -5.5223 -5.5216 -5.4908 -5.4894 -3.2086 -3.1940 -3.1047 -3.0982 -2.5890 -2.5655 -2.5002 -2.3969 -2.1472 -2.1450 -2.1194 -2.1154 -2.0662 -2.0504 -2.0408 -2.0325 -1.9874 -1.9847 -1.9079 -1.8971 -1.7709 -1.7272 -1.6279 -1.5823 -1.5155 -1.4928 -1.4856 -1.4675 -1.4521 -1.4280 -1.4139 -1.4082 -1.3892 -1.3776 -1.3540 -1.3425 -1.3181 -1.3169 -1.2669 -1.2616 -1.1985 -1.1689 -1.0787 -1.0758 -0.5776 -0.5013 -0.1746 -0.1663 1.0767 1.0790 1.7544 1.7544 2.0189 2.0308 2.2469 2.2518 2.7593 2.7659 2.7992 2.8050 3.1276 3.1303 3.5467 3.5484 4.0169 4.0183 4.0999 4.1014 4.6203 4.6292 4.9564 4.9621 5.1623 5.1792 5.7530 5.7754 5.9030 5.9189 5.9995 6.0187 8.6391 8.6526 8.7369 8.7498 8.9664 8.9684 9.2088 9.2097 9.3828 9.4061 9.6351 9.6585 10.0153 10.0362 10.0735 10.0863 10.4975 10.4984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1912 0.1741 ( 7393 PWs) bands (ev): -6.5228 -6.5224 -6.4613 -6.4609 -5.5226 -5.5210 -5.4897 -5.4888 -3.2000 -3.1988 -3.1084 -3.0905 -2.5916 -2.5563 -2.5066 -2.4188 -2.1536 -2.1292 -2.1175 -2.1034 -2.0758 -2.0637 -2.0484 -2.0439 -1.9868 -1.9665 -1.9369 -1.8643 -1.7580 -1.7126 -1.6397 -1.6056 -1.5237 -1.4926 -1.4759 -1.4579 -1.4479 -1.4336 -1.4105 -1.4001 -1.3915 -1.3768 -1.3635 -1.3466 -1.3188 -1.2994 -1.2916 -1.2511 -1.1877 -1.1519 -1.0581 -1.0341 -0.5627 -0.4991 -0.2261 -0.1786 1.0586 1.0634 1.6494 1.6517 1.9575 1.9612 2.2960 2.2988 2.7328 2.7426 3.0109 3.0244 3.0944 3.1029 3.5383 3.5551 4.0804 4.0960 4.2376 4.2490 4.4652 4.4766 4.8115 4.8261 5.2017 5.2108 5.5321 5.5581 5.9354 5.9606 6.2061 6.2307 8.5879 8.6031 8.6782 8.7091 9.0772 9.0934 9.2080 9.2332 9.4165 9.4210 9.7851 9.7892 10.0153 10.0246 10.0966 10.1125 10.4499 10.4802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3825-0.0000 ( 7397 PWs) bands (ev): -6.4548 -6.4547 -6.4059 -6.4055 -5.5028 -5.5024 -5.4901 -5.4886 -3.2241 -3.2094 -3.1827 -3.1707 -2.5467 -2.5327 -2.5266 -2.4243 -2.1316 -2.1279 -2.1117 -2.1072 -2.0614 -2.0611 -2.0308 -2.0267 -1.9832 -1.9553 -1.9383 -1.9042 -1.7570 -1.7367 -1.6604 -1.6467 -1.5188 -1.4854 -1.4749 -1.4725 -1.4247 -1.4208 -1.4001 -1.3944 -1.3873 -1.3682 -1.3417 -1.3353 -1.3288 -1.3226 -1.3172 -1.2630 -1.2223 -1.2184 -1.1854 -1.1761 -0.6071 -0.5481 -0.4583 -0.4517 0.9589 0.9612 1.3164 1.3165 2.0112 2.0171 2.2232 2.2244 2.4992 2.4997 2.6035 2.6071 3.5833 3.5886 3.8454 3.8492 4.4605 4.4667 4.5702 4.5752 4.9314 4.9613 5.1790 5.1947 5.4014 5.4353 5.5834 5.5922 5.7986 5.8158 5.8449 5.8765 8.6459 8.6516 8.9759 8.9817 9.2792 9.2796 9.3478 9.3505 9.5619 9.5807 9.7234 9.7347 10.0455 10.0497 10.2611 10.2652 10.5338 10.5378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3825 0.1741 ( 7380 PWs) bands (ev): -6.4431 -6.4424 -6.4175 -6.4167 -5.5225 -5.5209 -5.4718 -5.4703 -3.2659 -3.2631 -3.1309 -3.1196 -2.5555 -2.5420 -2.4945 -2.4391 -2.1438 -2.1315 -2.1030 -2.0896 -2.0753 -2.0608 -2.0350 -2.0149 -1.9968 -1.9805 -1.9410 -1.9324 -1.7366 -1.7150 -1.6507 -1.6222 -1.5256 -1.4923 -1.4813 -1.4685 -1.4305 -1.4224 -1.4003 -1.3890 -1.3772 -1.3600 -1.3493 -1.3408 -1.3288 -1.3194 -1.2958 -1.2668 -1.2539 -1.2402 -1.1688 -1.1389 -0.7113 -0.6723 -0.3330 -0.3059 0.8888 0.8925 1.5043 1.5067 1.7589 1.7629 2.0732 2.0778 2.7373 2.7434 2.9645 2.9675 3.2618 3.2689 3.7527 3.7647 4.2408 4.2559 4.5430 4.5609 4.7882 4.7932 5.0956 5.1145 5.4264 5.4322 5.8605 5.8692 6.0298 6.0481 6.1687 6.1836 8.4928 8.5040 8.8832 8.8870 8.9094 8.9181 9.3936 9.4046 9.7914 9.7955 9.9152 9.9254 10.0002 10.0060 10.2600 10.2775 10.4905 10.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7364 PWs) bands (ev): -6.1300 -6.1300 -6.1300 -6.1300 -6.0265 -6.0265 -6.0265 -6.0265 -2.7909 -2.7909 -2.7909 -2.7909 -2.6939 -2.6939 -2.6939 -2.6939 -2.1336 -2.1336 -2.1336 -2.1336 -2.0416 -2.0416 -2.0416 -2.0416 -1.9339 -1.9339 -1.9339 -1.9339 -1.6886 -1.6886 -1.6886 -1.6886 -1.4756 -1.4756 -1.4756 -1.4756 -1.4257 -1.4257 -1.4257 -1.4257 -1.3789 -1.3789 -1.3789 -1.3789 -1.3029 -1.3029 -1.3029 -1.3029 -0.9850 -0.9850 -0.9850 -0.9850 -0.5389 -0.5389 -0.5389 -0.5389 1.9255 1.9255 1.9255 1.9255 2.3162 2.3162 2.3162 2.3162 2.6814 2.6814 2.6814 2.6814 3.0113 3.0113 3.0113 3.0113 3.4614 3.4614 3.4614 3.4614 4.5416 4.5416 4.5416 4.5416 5.7401 5.7401 5.7401 5.7401 6.0428 6.0428 6.0428 6.0428 8.6146 8.6146 8.6146 8.6146 8.8050 8.8050 8.8050 8.8050 10.1811 10.1811 10.1811 10.1811 10.4098 10.4098 10.4099 10.4099 10.7799 10.7801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1741 ( 7372 PWs) bands (ev): -6.1053 -6.1053 -6.1046 -6.1046 -6.0536 -6.0536 -6.0528 -6.0528 -2.7924 -2.7924 -2.7769 -2.7769 -2.7374 -2.7374 -2.6699 -2.6699 -2.1257 -2.1257 -2.1053 -2.1053 -2.0612 -2.0612 -2.0560 -2.0560 -1.9664 -1.9664 -1.8788 -1.8788 -1.7004 -1.7004 -1.6979 -1.6979 -1.4911 -1.4911 -1.4579 -1.4579 -1.4172 -1.4172 -1.4111 -1.4111 -1.3879 -1.3879 -1.3655 -1.3655 -1.3265 -1.3265 -1.3163 -1.3163 -0.9019 -0.9019 -0.8531 -0.8531 -0.6625 -0.6625 -0.6204 -0.6204 1.9530 1.9530 1.9532 1.9532 2.1100 2.1100 2.1108 2.1108 2.7754 2.7754 2.7770 2.7770 2.9744 2.9744 2.9747 2.9747 3.8168 3.8168 3.8214 3.8214 4.3791 4.3791 4.3881 4.3881 5.7385 5.7385 5.7492 5.7492 5.8333 5.8333 5.8516 5.8516 8.8555 8.8555 8.8689 8.8689 9.0486 9.0486 9.0805 9.0805 9.9244 9.9244 9.9279 9.9279 10.0258 10.0258 10.0398 10.0398 10.6916 10.6921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1912 0.0000 ( 7394 PWs) bands (ev): -6.0983 -6.0983 -6.0976 -6.0976 -6.0122 -6.0122 -6.0105 -6.0105 -2.8235 -2.8235 -2.7755 -2.7755 -2.7167 -2.7167 -2.6533 -2.6533 -2.1411 -2.1411 -2.1124 -2.1124 -2.0438 -2.0438 -2.0355 -2.0355 -1.9928 -1.9928 -1.8677 -1.8677 -1.7315 -1.7315 -1.6686 -1.6686 -1.4971 -1.4971 -1.4638 -1.4638 -1.4492 -1.4492 -1.3957 -1.3957 -1.3789 -1.3789 -1.3597 -1.3597 -1.3147 -1.3147 -1.2556 -1.2556 -1.0240 -1.0240 -1.0079 -1.0079 -0.7491 -0.7491 -0.7017 -0.7017 1.4311 1.4311 1.4388 1.4388 2.2090 2.2090 2.2178 2.2178 2.7707 2.7707 2.7785 2.7785 3.4544 3.4544 3.4761 3.4761 3.8431 3.8431 3.8671 3.8671 4.7312 4.7312 4.7465 4.7465 5.6071 5.6071 5.6473 5.6473 5.8821 5.8821 5.8939 5.8939 8.7969 8.7969 8.8024 8.8024 9.1604 9.1604 9.1792 9.1792 9.8812 9.8812 9.9061 9.9061 10.2635 10.2635 10.2842 10.2842 10.7790 10.7815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1912 0.1741 ( 7380 PWs) bands (ev): -6.0783 -6.0783 -6.0772 -6.0772 -6.0334 -6.0334 -6.0319 -6.0319 -2.8053 -2.8053 -2.7774 -2.7774 -2.7245 -2.7245 -2.6656 -2.6656 -2.1265 -2.1265 -2.1013 -2.1013 -2.0596 -2.0596 -2.0413 -2.0413 -1.9854 -1.9854 -1.8926 -1.8926 -1.7075 -1.7075 -1.6784 -1.6784 -1.4901 -1.4901 -1.4736 -1.4736 -1.4309 -1.4309 -1.4052 -1.4052 -1.3749 -1.3749 -1.3561 -1.3561 -1.3158 -1.3158 -1.2943 -1.2943 -1.0089 -1.0089 -0.9551 -0.9551 -0.7580 -0.7580 -0.6957 -0.6957 1.4127 1.4127 1.4181 1.4181 2.0478 2.0478 2.0523 2.0523 3.0451 3.0451 3.0553 3.0553 3.3637 3.3637 3.3784 3.3784 4.0049 4.0049 4.0271 4.0271 4.4764 4.4764 4.4921 4.4921 5.6207 5.6207 5.6435 5.6435 5.9325 5.9325 5.9471 5.9471 8.9704 8.9704 8.9937 8.9937 9.3145 9.3145 9.3467 9.3467 9.6910 9.6910 9.7085 9.7085 10.2672 10.2673 10.2883 10.2884 10.4958 10.4977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3825 0.0000 ( 7380 PWs) bands (ev): -6.0379 -6.0379 -6.0369 -6.0369 -5.9944 -5.9944 -5.9921 -5.9921 -2.8443 -2.8443 -2.7891 -2.7891 -2.6902 -2.6902 -2.6546 -2.6546 -2.1324 -2.1324 -2.1172 -2.1172 -2.0383 -2.0383 -2.0051 -2.0051 -1.9061 -1.9061 -1.8694 -1.8694 -1.7868 -1.7868 -1.7412 -1.7412 -1.4959 -1.4959 -1.4622 -1.4622 -1.4087 -1.4087 -1.3814 -1.3814 -1.3539 -1.3539 -1.3390 -1.3390 -1.3260 -1.3260 -1.2352 -1.2352 -1.1530 -1.1530 -1.0737 -1.0737 -1.0317 -1.0317 -0.9461 -0.9461 1.2029 1.2029 1.2100 1.2100 2.0076 2.0076 2.0162 2.0162 2.5649 2.5649 2.5748 2.5748 3.7467 3.7467 3.7535 3.7535 4.7618 4.7618 4.7848 4.7848 5.1608 5.1608 5.1947 5.1947 5.5517 5.5517 5.5724 5.5724 5.6577 5.6577 5.6920 5.6920 8.8769 8.8769 8.8866 8.8866 9.3700 9.3700 9.3987 9.3987 9.8118 9.8118 9.8219 9.8219 10.0350 10.0351 10.0534 10.0534 10.5721 10.5802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3825 0.1741 ( 7386 PWs) bands (ev): -6.0312 -6.0312 -6.0304 -6.0304 -6.0007 -6.0007 -5.9992 -5.9992 -2.8139 -2.8139 -2.7701 -2.7701 -2.7152 -2.7152 -2.6741 -2.6741 -2.1250 -2.1250 -2.1169 -2.1169 -2.0286 -2.0286 -2.0077 -2.0077 -1.9610 -1.9610 -1.9314 -1.9314 -1.7227 -1.7227 -1.7066 -1.7066 -1.5083 -1.5083 -1.4831 -1.4831 -1.4039 -1.4039 -1.3905 -1.3905 -1.3552 -1.3552 -1.3403 -1.3403 -1.3150 -1.3150 -1.2706 -1.2706 -1.1780 -1.1780 -1.1383 -1.1383 -0.9196 -0.9196 -0.8726 -0.8726 1.1710 1.1710 1.1751 1.1751 2.0404 2.0404 2.0446 2.0446 2.6850 2.6850 2.6941 2.6941 3.5629 3.5629 3.5767 3.5767 4.4277 4.4277 4.4374 4.4374 5.1301 5.1301 5.1359 5.1359 5.8289 5.8289 5.8449 5.8449 6.0556 6.0556 6.0730 6.0730 8.5122 8.5122 8.5315 8.5315 9.3154 9.3154 9.3282 9.3282 9.9192 9.9192 9.9296 9.9296 10.0414 10.0414 10.0516 10.0516 10.6127 10.6133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4645 ev ! total energy = -513.91966837 Ry Harris-Foulkes estimate = -513.91966837 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.61466580 Ry hartree contribution = 137.64613102 Ry xc contribution = -126.57448352 Ry ewald contribution = -363.37665008 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CdP2.save init_run : 12.67s CPU 6.87s WALL ( 1 calls) electrons : 257.42s CPU 162.00s WALL ( 1 calls) Called by init_run: wfcinit : 10.12s CPU 5.30s WALL ( 1 calls) potinit : 0.42s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 200.58s CPU 131.45s WALL ( 10 calls) sum_band : 47.46s CPU 25.24s WALL ( 10 calls) v_of_rho : 0.70s CPU 0.38s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.66s CPU 0.36s WALL ( 10 calls) newd : 8.64s CPU 4.86s WALL ( 10 calls) mix_rho : 0.50s CPU 0.27s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.24s WALL ( 504 calls) cegterg : 194.04s CPU 128.00s WALL ( 240 calls) Called by sum_band: sum_band:bec : 11.13s CPU 5.65s WALL ( 240 calls) addusdens : 4.41s CPU 2.87s WALL ( 10 calls) Called by *egterg: h_psi : 137.73s CPU 82.22s WALL ( 1129 calls) s_psi : 14.61s CPU 9.02s WALL ( 1129 calls) g_psi : 0.09s CPU 0.06s WALL ( 865 calls) cdiaghg : 36.10s CPU 30.67s WALL ( 1081 calls) cegterg:over : 5.29s CPU 4.40s WALL ( 865 calls) cegterg:upda : 3.92s CPU 2.73s WALL ( 865 calls) cegterg:last : 0.75s CPU 0.77s WALL ( 240 calls) cdiaghg:chol : 1.74s CPU 1.44s WALL ( 1081 calls) cdiaghg:inve : 0.99s CPU 0.95s WALL ( 1081 calls) cdiaghg:para : 2.44s CPU 2.11s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 109.81s CPU 65.05s WALL ( 1129 calls) h_psi:vnl : 27.73s CPU 17.07s WALL ( 1129 calls) add_vuspsi : 16.67s CPU 10.17s WALL ( 1129 calls) General routines calbec : 15.89s CPU 9.37s WALL ( 1369 calls) fft : 1.75s CPU 0.93s WALL ( 304 calls) ffts : 0.17s CPU 0.10s WALL ( 80 calls) fftw : 124.26s CPU 71.88s WALL ( 359300 calls) interpolate : 0.45s CPU 0.24s WALL ( 80 calls) Parallel routines fft_scatter : 88.05s CPU 52.11s WALL ( 359684 calls) PWSCF : 4m37.32s CPU 2m59.91s WALL This run was terminated on: 15:28:11 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=