Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:20:37 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 51 14 7080 2456 353 Max 105 52 15 7086 2486 358 Sum 7501 3725 1019 510033 177887 25599 bravais-lattice index = 14 lattice parameter (alat) = 12.1209 a.u. unit-cell volume = 1839.6864 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 12.120862 celldm(2)= 1.000000 celldm(3)= 1.049051 celldm(4)= 0.095282 celldm(5)= 0.095282 celldm(6)= -0.100920 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.100920 0.994895 0.000000 ) a(3) = ( 0.099956 0.110608 1.038404 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.101437 -0.107064 ) b(2) = ( 0.000000 1.005132 -0.107064 ) b(3) = ( 0.000000 0.000000 0.963017 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 1.00) Cs 9.00 132.90550 Cs( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2407541), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4815083), wk = 0.0156250 k( 4) = ( 0.0000000 0.2512829 -0.0267660), wk = 0.0312500 k( 5) = ( 0.0000000 0.2512829 0.2139882), wk = 0.0312500 k( 6) = ( 0.0000000 0.2512829 -0.5082742), wk = 0.0312500 k( 7) = ( 0.0000000 0.2512829 -0.2675201), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5025658 0.0535319), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5025658 0.2942861), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5025658 -0.4279764), wk = 0.0156250 k( 11) = ( 0.2500000 0.0253593 -0.0267660), wk = 0.0312500 k( 12) = ( 0.2500000 0.0253593 0.2139882), wk = 0.0312500 k( 13) = ( 0.2500000 0.0253593 -0.5082742), wk = 0.0312500 k( 14) = ( 0.2500000 0.0253593 -0.2675201), wk = 0.0312500 k( 15) = ( 0.2500000 0.2766423 -0.0535319), wk = 0.0312500 k( 16) = ( 0.2500000 0.2766423 0.1872222), wk = 0.0312500 k( 17) = ( 0.2500000 0.2766423 -0.5350402), wk = 0.0312500 k( 18) = ( 0.2500000 0.2766423 -0.2942861), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4772065 0.0267660), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4772065 0.2675201), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4772065 -0.4547423), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4772065 -0.2139882), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2259236 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2259236 0.2407541), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2259236 -0.4815083), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2259236 -0.2407541), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0507187 0.0535319), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0507187 0.2942861), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0507187 -0.4279764), wk = 0.0156250 k( 30) = ( -0.5000000 0.2005642 0.0267660), wk = 0.0312500 k( 31) = ( -0.5000000 0.2005642 0.2675201), wk = 0.0312500 k( 32) = ( -0.5000000 0.2005642 -0.4547423), wk = 0.0312500 k( 33) = ( -0.5000000 0.2005642 -0.2139882), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5532845 0.1070638), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5532845 0.3478180), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5532845 -0.3744445), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 510033 G-vectors FFT dimensions: ( 100, 100, 108) Smooth grid: 177887 G-vectors FFT dimensions: ( 72, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 632, 88) NL pseudopotentials 1.94 Mb ( 316, 402) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 7086) G-vector shells 0.05 Mb ( 6968) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.39 Mb ( 632, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 1.08 Mb ( 402, 2, 88) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 73.96036, renormalised to 74.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.2 secs total energy = -359.90220978 Ry Harris-Foulkes estimate = -360.17325803 Ry estimated scf accuracy < 0.47268629 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 3.7 total cpu time spent up to now is 118.1 secs total energy = -359.92885455 Ry Harris-Foulkes estimate = -360.13439815 Ry estimated scf accuracy < 0.41206724 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 2.4 total cpu time spent up to now is 150.4 secs total energy = -360.01319838 Ry Harris-Foulkes estimate = -360.06707110 Ry estimated scf accuracy < 0.14154299 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 4.0 total cpu time spent up to now is 184.6 secs total energy = -360.01512291 Ry Harris-Foulkes estimate = -360.06933147 Ry estimated scf accuracy < 0.27611627 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 3.6 total cpu time spent up to now is 214.3 secs total energy = -360.04289351 Ry Harris-Foulkes estimate = -360.04534298 Ry estimated scf accuracy < 0.00975796 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.9 total cpu time spent up to now is 249.5 secs total energy = -360.04448850 Ry Harris-Foulkes estimate = -360.04526894 Ry estimated scf accuracy < 0.00276854 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 2.2 total cpu time spent up to now is 278.6 secs total energy = -360.04483865 Ry Harris-Foulkes estimate = -360.04489558 Ry estimated scf accuracy < 0.00022392 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 3.9 total cpu time spent up to now is 315.9 secs total energy = -360.04489382 Ry Harris-Foulkes estimate = -360.04489994 Ry estimated scf accuracy < 0.00001542 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 3.5 total cpu time spent up to now is 353.3 secs total energy = -360.04489820 Ry Harris-Foulkes estimate = -360.04489911 Ry estimated scf accuracy < 0.00000368 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 382.7 secs total energy = -360.04489858 Ry Harris-Foulkes estimate = -360.04489882 Ry estimated scf accuracy < 0.00000066 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-10, avg # of iterations = 2.7 total cpu time spent up to now is 416.0 secs total energy = -360.04489876 Ry Harris-Foulkes estimate = -360.04489880 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 3.9 total cpu time spent up to now is 448.0 secs total energy = -360.04489878 Ry Harris-Foulkes estimate = -360.04489879 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 3.6 total cpu time spent up to now is 487.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22207 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5149 -14.5149 -11.2061 -11.2061 -10.3388 -10.3388 -8.2465 -8.2465 -7.8643 -7.8643 -7.7992 -7.7992 -7.5638 -7.5638 -7.5347 -7.5347 -3.9149 -3.9149 -3.5942 -3.5942 -3.3126 -3.3126 -1.9553 -1.9553 -1.9148 -1.9148 -1.0327 -1.0327 -0.6615 -0.6615 -0.5414 -0.5414 -0.4184 -0.4184 0.5065 0.5065 0.7067 0.7067 1.3125 1.3125 1.9302 1.9302 2.0634 2.0634 2.2809 2.2809 2.6583 2.6583 2.8237 2.8237 2.9817 2.9817 3.3557 3.3557 3.6322 3.6322 3.7372 3.7372 3.8398 3.8398 4.0837 4.0837 4.2450 4.2450 5.4908 5.4908 5.8408 5.8408 6.1775 6.1775 7.3334 7.3334 7.5083 7.5083 7.8898 7.8899 7.9039 7.9039 8.6522 8.6522 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 0.9985 0.9985 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 0.2408 ( 22219 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5134 -14.5134 -11.2062 -11.2062 -10.3395 -10.3395 -8.2337 -8.2329 -7.8840 -7.8835 -7.8082 -7.8080 -7.5636 -7.5633 -7.5399 -7.5397 -3.9611 -3.9571 -3.6022 -3.5758 -3.2578 -3.2469 -1.9953 -1.9593 -1.9312 -1.9017 -1.0712 -1.0576 -0.6281 -0.6085 -0.4545 -0.4303 -0.3234 -0.3094 0.4527 0.4575 0.6988 0.7066 1.3949 1.4018 2.0409 2.0474 2.0806 2.0849 2.2709 2.2926 2.6564 2.6597 2.8075 2.8138 2.9467 2.9557 3.0889 3.0932 3.5153 3.5319 3.6623 3.6897 3.8341 3.8543 4.0271 4.0373 4.1115 4.1221 5.5034 5.5049 5.8135 5.8167 6.1831 6.1844 7.3230 7.3274 7.5913 7.5919 7.8719 7.8799 7.9526 7.9574 8.6153 8.6193 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 0.9998 0.9997 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 0.0000-0.4815 ( 22194 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5119 -14.5119 -11.2064 -11.2064 -10.3403 -10.3403 -8.2167 -8.2167 -7.9067 -7.9067 -7.8166 -7.8166 -7.5612 -7.5612 -7.5474 -7.5474 -3.9737 -3.9737 -3.6127 -3.6127 -3.1986 -3.1986 -1.9948 -1.9948 -1.9181 -1.9181 -1.0963 -1.0963 -0.5344 -0.5344 -0.3853 -0.3853 -0.1970 -0.1970 0.4295 0.4295 0.6947 0.6947 1.5174 1.5174 2.0822 2.0822 2.2079 2.2079 2.2745 2.2745 2.5329 2.5329 2.6310 2.6310 2.9410 2.9410 2.9793 2.9793 3.4000 3.4000 3.6652 3.6652 3.8884 3.8884 3.9303 3.9303 4.0229 4.0229 5.5252 5.5252 5.7919 5.7919 6.1910 6.1910 7.3151 7.3151 7.6702 7.6702 7.7921 7.7921 8.1015 8.1015 8.5495 8.5495 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 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 0.2513-0.0268 ( 22228 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5140 -14.5140 -11.1546 -11.1545 -10.3993 -10.3985 -8.2206 -8.2195 -7.8852 -7.8833 -7.8194 -7.8185 -7.5934 -7.5919 -7.5424 -7.5417 -4.1157 -4.1035 -3.3942 -3.3721 -3.1634 -3.1467 -1.9990 -1.9783 -1.9211 -1.9088 -1.0362 -1.0229 -0.6101 -0.6062 -0.4552 -0.4468 -0.3394 -0.3250 0.2787 0.2868 0.6985 0.7031 1.4474 1.4665 1.9794 1.9860 2.0965 2.1081 2.3200 2.3349 2.6757 2.6851 2.7704 2.7826 2.8772 2.8855 3.2030 3.2204 3.4261 3.4436 3.6014 3.6356 3.7157 3.7475 3.9495 3.9644 4.1985 4.2054 5.7024 5.7087 5.9589 5.9743 6.1811 6.1927 7.3018 7.3093 7.6029 7.6156 7.6903 7.6952 7.9554 7.9624 8.4595 8.4679 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 0.1020 0.0353 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 0.2513 0.2140 ( 22220 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5128 -14.5128 -11.1559 -11.1558 -10.3914 -10.3906 -8.2269 -8.2251 -7.9009 -7.8988 -7.8252 -7.8234 -7.6111 -7.6096 -7.5397 -7.5389 -4.0414 -4.0261 -3.4734 -3.4029 -3.1903 -3.0990 -2.0123 -1.9441 -1.9071 -1.8862 -1.0676 -1.0627 -0.6469 -0.6315 -0.3757 -0.3589 -0.2487 -0.2227 0.3538 0.3593 0.6573 0.6669 1.4696 1.4864 1.9173 1.9309 2.1784 2.1885 2.2845 2.3023 2.5776 2.5927 2.7479 2.7574 2.9043 2.9136 3.1059 3.1140 3.3742 3.3890 3.6229 3.6543 3.7163 3.7521 4.0077 4.0213 4.0828 4.0883 5.6896 5.6987 5.9426 5.9583 6.1606 6.1725 7.2939 7.3017 7.4036 7.4130 7.6637 7.6680 7.9377 7.9512 8.3458 8.3504 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 0.2740 0.1060 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 0.2513-0.5083 ( 22245 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5114 -14.5114 -11.1549 -11.1547 -10.3921 -10.3914 -8.2060 -8.2045 -7.9286 -7.9263 -7.8375 -7.8353 -7.6225 -7.6210 -7.5365 -7.5353 -4.0680 -4.0611 -3.4464 -3.4101 -3.1040 -3.0412 -1.9672 -1.9608 -1.8919 -1.8609 -1.1002 -1.0969 -0.5749 -0.5455 -0.3756 -0.3488 -0.2167 -0.2081 0.3147 0.3184 0.6552 0.6670 1.6024 1.6196 1.8993 1.9079 2.1965 2.2074 2.2456 2.2520 2.4904 2.5027 2.7791 2.7885 2.9275 2.9393 3.0298 3.0410 3.3102 3.3277 3.5901 3.6103 3.6637 3.6857 3.9283 3.9395 4.0529 4.0651 5.6986 5.7053 5.9199 5.9359 6.1797 6.1933 7.3228 7.3324 7.4148 7.4262 7.7458 7.7485 8.0414 8.0534 8.4235 8.4285 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 0.6668 0.3811 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 0.2513-0.2675 ( 22226 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5126 -14.5126 -11.1536 -11.1534 -10.4000 -10.3993 -8.2021 -8.2010 -7.9078 -7.9056 -7.8345 -7.8328 -7.6072 -7.6057 -7.5371 -7.5359 -4.1455 -4.1318 -3.4228 -3.3273 -3.1341 -3.0198 -1.9703 -1.9530 -1.9261 -1.8932 -1.0707 -1.0578 -0.5580 -0.5511 -0.4241 -0.4112 -0.3128 -0.3089 0.2170 0.2207 0.6965 0.7016 1.5453 1.5662 1.9843 2.0019 2.1506 2.1590 2.3268 2.3438 2.5836 2.5919 2.7562 2.7718 2.9158 2.9239 3.1521 3.1765 3.3362 3.3660 3.5006 3.5172 3.6880 3.7127 3.9071 3.9230 4.1277 4.1405 5.7090 5.7130 5.9410 5.9567 6.2006 6.2140 7.3377 7.3422 7.4752 7.4799 7.8741 7.8803 8.1046 8.1121 8.5260 8.5345 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 0.2977 0.1178 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 = 0.0000-0.5026 0.0535 ( 22254 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5131 -14.5131 -11.0924 -11.0924 -10.4708 -10.4708 -8.1564 -8.1564 -7.9741 -7.9741 -7.8023 -7.8023 -7.6257 -7.6257 -7.5484 -7.5484 -4.1869 -4.1869 -3.3736 -3.3736 -2.9156 -2.9156 -2.0137 -2.0137 -1.9091 -1.9091 -1.0152 -1.0152 -0.5475 -0.5475 -0.2845 -0.2845 -0.2026 -0.2026 -0.0302 -0.0302 0.6817 0.6817 1.5737 1.5737 2.0534 2.0534 2.1891 2.1891 2.2774 2.2774 2.4679 2.4679 2.7365 2.7365 2.8545 2.8545 3.0626 3.0626 3.4304 3.4304 3.6013 3.6013 3.7132 3.7132 3.8124 3.8124 4.0498 4.0498 5.8203 5.8203 6.1209 6.1209 6.1893 6.1893 7.2526 7.2526 7.5359 7.5359 7.8749 7.8749 8.0113 8.0113 8.3309 8.3309 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 0.9997 0.9997 0.0000 0.0000 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 = 0.0000-0.5026 0.2943 ( 22233 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5119 -14.5119 -11.0931 -11.0929 -10.4626 -10.4624 -8.1564 -8.1552 -7.9923 -7.9919 -7.8175 -7.8169 -7.6469 -7.6466 -7.5433 -7.5429 -4.1445 -4.1296 -3.4134 -3.3226 -2.9730 -2.8398 -1.9725 -1.9400 -1.9086 -1.8602 -1.0423 -1.0374 -0.5821 -0.5736 -0.3187 -0.3128 -0.1992 -0.1842 0.0598 0.0644 0.6303 0.6378 1.5919 1.5971 2.0329 2.0349 2.1217 2.1346 2.2875 2.2908 2.4135 2.4264 2.7536 2.7581 2.9045 2.9209 3.0327 3.0407 3.3473 3.3593 3.5606 3.5758 3.7381 3.7479 3.8643 3.8740 4.0132 4.0202 5.8219 5.8249 6.0927 6.1069 6.1665 6.1809 7.1661 7.1691 7.5296 7.5329 7.7763 7.7798 7.9850 7.9876 8.3139 8.3188 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 0.9996 0.9995 0.0000 0.0000 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 = 0.0000-0.5026-0.4280 ( 22242 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5108 -14.5108 -11.0936 -11.0936 -10.4541 -10.4541 -8.1523 -8.1523 -8.0169 -8.0169 -7.8290 -7.8290 -7.6638 -7.6638 -7.5406 -7.5406 -4.0875 -4.0875 -3.3710 -3.3710 -2.8926 -2.8926 -1.9264 -1.9264 -1.8236 -1.8236 -1.0674 -1.0674 -0.5936 -0.5936 -0.3550 -0.3550 -0.1658 -0.1658 0.1388 0.1388 0.5884 0.5884 1.6298 1.6298 1.9354 1.9354 2.0904 2.0904 2.2757 2.2757 2.4541 2.4541 2.7703 2.7703 2.9396 2.9396 3.0153 3.0153 3.2661 3.2661 3.5687 3.5687 3.7507 3.7507 3.9223 3.9223 3.9974 3.9974 5.8260 5.8260 6.0699 6.0699 6.1553 6.1553 7.0854 7.0854 7.5419 7.5419 7.7428 7.7428 7.9195 7.9195 8.3514 8.3517 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 0.9995 0.9995 0.0000 0.0000 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 = 0.2500 0.0254-0.0268 ( 22228 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5140 -14.5140 -11.1546 -11.1545 -10.3993 -10.3985 -8.2206 -8.2195 -7.8852 -7.8833 -7.8194 -7.8185 -7.5934 -7.5919 -7.5424 -7.5417 -4.1157 -4.1035 -3.3942 -3.3721 -3.1634 -3.1467 -1.9990 -1.9783 -1.9211 -1.9088 -1.0362 -1.0229 -0.6101 -0.6062 -0.4551 -0.4468 -0.3394 -0.3250 0.2787 0.2868 0.6985 0.7031 1.4474 1.4665 1.9794 1.9860 2.0965 2.1081 2.3200 2.3349 2.6757 2.6851 2.7703 2.7826 2.8772 2.8855 3.2030 3.2204 3.4261 3.4436 3.6014 3.6356 3.7157 3.7475 3.9495 3.9644 4.1985 4.2054 5.7024 5.7087 5.9589 5.9743 6.1811 6.1927 7.3017 7.3093 7.6029 7.6156 7.6903 7.6952 7.9554 7.9624 8.4595 8.4679 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 0.1020 0.0353 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 = 0.2500 0.0254 0.2140 ( 22220 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5128 -14.5128 -11.1559 -11.1558 -10.3914 -10.3906 -8.2269 -8.2251 -7.9009 -7.8988 -7.8252 -7.8234 -7.6111 -7.6096 -7.5397 -7.5389 -4.0414 -4.0261 -3.4734 -3.4029 -3.1903 -3.0990 -2.0123 -1.9441 -1.9071 -1.8862 -1.0676 -1.0627 -0.6469 -0.6315 -0.3757 -0.3589 -0.2487 -0.2227 0.3538 0.3593 0.6573 0.6669 1.4696 1.4864 1.9173 1.9309 2.1784 2.1885 2.2845 2.3023 2.5776 2.5927 2.7479 2.7574 2.9043 2.9136 3.1059 3.1140 3.3742 3.3890 3.6229 3.6543 3.7163 3.7521 4.0077 4.0213 4.0828 4.0883 5.6897 5.6987 5.9425 5.9583 6.1606 6.1725 7.2939 7.3017 7.4036 7.4130 7.6637 7.6680 7.9377 7.9512 8.3457 8.3504 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 0.2741 0.1060 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 = 0.2500 0.0254-0.5083 ( 22245 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5114 -14.5114 -11.1549 -11.1547 -10.3921 -10.3914 -8.2060 -8.2045 -7.9287 -7.9263 -7.8375 -7.8353 -7.6226 -7.6210 -7.5365 -7.5353 -4.0680 -4.0611 -3.4464 -3.4101 -3.1040 -3.0412 -1.9672 -1.9608 -1.8919 -1.8609 -1.1002 -1.0969 -0.5749 -0.5455 -0.3756 -0.3488 -0.2167 -0.2081 0.3147 0.3184 0.6552 0.6670 1.6024 1.6196 1.8993 1.9079 2.1965 2.2074 2.2456 2.2520 2.4904 2.5027 2.7791 2.7885 2.9275 2.9393 3.0298 3.0410 3.3102 3.3277 3.5901 3.6103 3.6637 3.6857 3.9283 3.9395 4.0529 4.0651 5.6986 5.7053 5.9199 5.9359 6.1797 6.1933 7.3228 7.3324 7.4148 7.4262 7.7458 7.7485 8.0414 8.0534 8.4234 8.4288 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 0.6668 0.3812 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 = 0.2500 0.0254-0.2675 ( 22226 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5126 -14.5126 -11.1536 -11.1534 -10.4000 -10.3993 -8.2021 -8.2010 -7.9078 -7.9056 -7.8345 -7.8328 -7.6072 -7.6057 -7.5371 -7.5359 -4.1455 -4.1318 -3.4228 -3.3273 -3.1341 -3.0198 -1.9703 -1.9530 -1.9261 -1.8932 -1.0707 -1.0578 -0.5580 -0.5511 -0.4241 -0.4112 -0.3128 -0.3089 0.2170 0.2207 0.6965 0.7016 1.5453 1.5662 1.9843 2.0019 2.1506 2.1590 2.3268 2.3438 2.5836 2.5919 2.7562 2.7718 2.9158 2.9239 3.1521 3.1765 3.3362 3.3660 3.5006 3.5172 3.6880 3.7127 3.9071 3.9230 4.1277 4.1405 5.7090 5.7130 5.9410 5.9567 6.2006 6.2140 7.3377 7.3422 7.4752 7.4799 7.8741 7.8803 8.1046 8.1121 8.5259 8.5345 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 0.2977 0.1179 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 = 0.2500 0.2766-0.0535 ( 22201 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5131 -14.5131 -11.0967 -11.0964 -10.4631 -10.4629 -8.1655 -8.1645 -7.9672 -7.9664 -7.8132 -7.8124 -7.6228 -7.6205 -7.5482 -7.5478 -4.2012 -4.1939 -3.4194 -3.3374 -2.9290 -2.8196 -2.0217 -1.9890 -1.9214 -1.8803 -0.9941 -0.9777 -0.5066 -0.4958 -0.3789 -0.3714 -0.2892 -0.2605 0.0241 0.0287 0.6660 0.6748 1.4686 1.4851 1.9288 1.9345 2.1528 2.1697 2.4398 2.4609 2.5355 2.5460 2.7318 2.7356 2.8792 2.8825 3.0472 3.0551 3.3737 3.3818 3.6144 3.6372 3.6586 3.6812 3.7957 3.8144 4.1413 4.1580 5.9001 5.9138 5.9262 5.9494 6.2293 6.2497 7.3762 7.3782 7.5442 7.5520 7.7280 7.7311 7.9496 7.9554 8.3263 8.3414 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 0.8953 0.7575 0.5575 0.1859 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 = 0.2500 0.2766 0.1872 ( 22248 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5121 -14.5121 -11.0982 -11.0979 -10.4515 -10.4512 -8.1821 -8.1810 -7.9559 -7.9544 -7.8270 -7.8263 -7.6386 -7.6369 -7.5702 -7.5692 -4.1179 -4.1055 -3.4312 -3.3479 -2.9815 -2.8339 -2.0154 -1.9413 -1.8893 -1.8623 -1.0337 -1.0259 -0.5172 -0.5092 -0.3363 -0.3174 -0.2158 -0.1629 0.1473 0.1514 0.6360 0.6436 1.4690 1.4870 1.8264 1.8301 2.1859 2.1930 2.2521 2.2854 2.4789 2.4970 2.7775 2.7835 2.8650 2.8730 3.0209 3.0315 3.3898 3.3973 3.5973 3.6075 3.7237 3.7429 3.8156 3.8344 4.0891 4.0934 5.8934 5.8941 5.9315 5.9598 6.1812 6.2039 7.2955 7.3034 7.5484 7.5574 7.6327 7.6338 7.8412 7.8457 8.2416 8.2575 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 0.9333 0.9298 0.4588 0.0957 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 = 0.2500 0.2766-0.5350 ( 22233 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5108 -14.5108 -11.0982 -11.0978 -10.4466 -10.4463 -8.1686 -8.1673 -7.9580 -7.9566 -7.8710 -7.8703 -7.6670 -7.6657 -7.5531 -7.5521 -4.0987 -4.0927 -3.3455 -3.3215 -2.8952 -2.8343 -1.9409 -1.9205 -1.8692 -1.8291 -1.1099 -1.1066 -0.5177 -0.5111 -0.3603 -0.3574 -0.2728 -0.2521 0.2192 0.2219 0.5927 0.6076 1.5387 1.5572 1.7688 1.7733 2.1546 2.1642 2.2604 2.2779 2.4581 2.4771 2.8139 2.8163 2.9624 2.9759 3.0302 3.0412 3.2877 3.2977 3.5600 3.5686 3.7433 3.7570 3.8120 3.8343 4.0829 4.0945 5.9167 5.9268 5.9297 5.9549 6.1911 6.2120 7.2094 7.2193 7.4830 7.4976 7.7171 7.7258 7.9307 7.9417 8.3379 8.3480 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 0.7163 0.5457 0.4924 0.1320 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 = 0.2500 0.2766-0.2943 ( 22218 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5118 -14.5118 -11.0967 -11.0963 -10.4583 -10.4581 -8.1529 -8.1518 -7.9670 -7.9666 -7.8580 -7.8572 -7.6495 -7.6480 -7.5335 -7.5328 -4.1926 -4.1722 -3.3468 -3.2990 -2.8315 -2.8058 -1.9583 -1.9364 -1.9117 -1.8864 -1.0656 -1.0564 -0.4877 -0.4850 -0.4464 -0.4415 -0.3561 -0.3534 0.1141 0.1169 0.6378 0.6438 1.5204 1.5373 1.8877 1.8903 2.1971 2.2148 2.3432 2.3603 2.5063 2.5250 2.7622 2.7800 3.0043 3.0100 3.0659 3.0752 3.3046 3.3218 3.5960 3.6092 3.6572 3.6750 3.7736 3.7917 4.1189 4.1383 5.9023 5.9230 5.9574 5.9645 6.2328 6.2519 7.3207 7.3263 7.4457 7.4578 7.7494 7.7548 8.0360 8.0488 8.3977 8.4074 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 0.8795 0.6143 0.1128 0.0698 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 = 0.2500-0.4772 0.0268 ( 22205 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5122 -14.5122 -11.0817 -11.0811 -10.4398 -10.4392 -8.2231 -8.2215 -8.0662 -8.0649 -7.7812 -7.7803 -7.6373 -7.6363 -7.5545 -7.5528 -4.0225 -3.9942 -3.4231 -3.3096 -2.8628 -2.7438 -2.0601 -2.0247 -1.9021 -1.8667 -0.9948 -0.9788 -0.6829 -0.6715 -0.3391 -0.3153 -0.1576 -0.1463 0.0133 0.0203 0.6710 0.6790 1.4596 1.4648 1.9079 1.9098 2.2225 2.2360 2.3204 2.3287 2.4674 2.4738 2.6664 2.6785 2.8408 2.8535 3.1529 3.1664 3.3807 3.3997 3.5684 3.5877 3.6641 3.6759 3.8719 3.8783 4.0164 4.0329 5.9126 5.9283 6.0355 6.0557 6.1919 6.2160 7.2288 7.2350 7.4745 7.4767 7.5535 7.5603 7.7629 7.7689 8.4539 8.4583 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 0.7731 0.5186 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4772 0.2675 ( 22237 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5113 -14.5113 -11.0798 -11.0793 -10.4336 -10.4330 -8.2105 -8.2095 -8.0704 -8.0692 -7.8027 -7.8020 -7.6450 -7.6446 -7.5896 -7.5876 -3.9577 -3.9452 -3.4175 -3.3221 -2.8576 -2.7042 -2.0071 -1.9534 -1.8990 -1.8500 -1.0277 -1.0075 -0.5286 -0.5165 -0.3952 -0.3886 -0.1393 -0.1238 -0.0628 -0.0551 0.7046 0.7154 1.4862 1.4926 1.9420 1.9500 2.1293 2.1328 2.2052 2.2226 2.4322 2.4369 2.6387 2.6532 2.8635 2.8772 3.1224 3.1320 3.4213 3.4312 3.5181 3.5459 3.6302 3.6481 3.9018 3.9227 3.9679 3.9866 5.8939 5.9066 6.0522 6.0725 6.1361 6.1616 7.1654 7.1721 7.4982 7.5075 7.5652 7.5672 8.0095 8.0217 8.4031 8.4120 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 0.9308 0.8409 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4772-0.4547 ( 22220 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5102 -14.5102 -11.0799 -11.0793 -10.4244 -10.4236 -8.2109 -8.2100 -8.0683 -8.0669 -7.8369 -7.8362 -7.6761 -7.6759 -7.5839 -7.5819 -3.8934 -3.8895 -3.3478 -3.3059 -2.7874 -2.7258 -1.9198 -1.9099 -1.8638 -1.8444 -1.0890 -1.0858 -0.5653 -0.5573 -0.4277 -0.4209 -0.1856 -0.1833 0.0094 0.0161 0.6860 0.6928 1.4735 1.4792 1.9670 1.9715 2.0685 2.0729 2.1649 2.1849 2.4752 2.4891 2.5676 2.5843 2.8962 2.9123 3.1442 3.1538 3.4090 3.4222 3.4827 3.5149 3.7039 3.7152 3.9160 3.9269 3.9852 4.0043 5.9057 5.9224 6.0354 6.0549 6.1021 6.1274 7.0782 7.0845 7.5138 7.5200 7.6357 7.6412 7.9007 7.9053 8.5837 8.5930 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 0.8496 0.6243 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4772-0.2140 ( 22228 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5112 -14.5112 -11.0817 -11.0810 -10.4307 -10.4299 -8.2243 -8.2227 -8.0631 -8.0617 -7.8159 -7.8149 -7.6645 -7.6643 -7.5529 -7.5511 -3.9630 -3.9355 -3.3527 -3.2922 -2.7976 -2.7486 -1.9912 -1.9501 -1.8877 -1.8843 -1.0697 -1.0644 -0.6734 -0.6683 -0.3909 -0.3814 -0.1971 -0.1923 0.0858 0.0895 0.6444 0.6505 1.4546 1.4574 1.9127 1.9178 2.1818 2.1996 2.2705 2.2848 2.4462 2.4653 2.6297 2.6402 2.8840 2.9029 3.1729 3.1856 3.4104 3.4264 3.5416 3.5676 3.7148 3.7204 3.9034 3.9108 4.0048 4.0244 5.9203 5.9403 6.0279 6.0462 6.1618 6.1848 7.0818 7.0877 7.4529 7.4575 7.6433 7.6490 7.7425 7.7520 8.5596 8.5658 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 0.6592 0.3089 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2259-0.0000 ( 22198 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5131 -14.5131 -11.1407 -11.1407 -10.3728 -10.3722 -8.2962 -8.2950 -7.9457 -7.9443 -7.8237 -7.8232 -7.5980 -7.5980 -7.5452 -7.5438 -3.8897 -3.8768 -3.3665 -3.3567 -3.1373 -3.1365 -2.0467 -2.0188 -1.9031 -1.9023 -1.0467 -1.0262 -0.6885 -0.6858 -0.4760 -0.4732 -0.2740 -0.2699 0.3082 0.3154 0.6987 0.7053 1.4465 1.4474 2.0783 2.0826 2.1515 2.1538 2.4118 2.4206 2.4378 2.4456 2.7375 2.7384 2.8071 2.8105 3.2301 3.2358 3.2933 3.3181 3.6950 3.7281 3.7299 3.7420 3.8132 3.8196 4.2349 4.2374 5.8102 5.8130 6.0657 6.0673 6.0876 6.0941 7.2460 7.2483 7.4188 7.4200 7.5257 7.5288 7.6921 7.6922 8.5266 8.5330 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2259 0.2408 ( 22231 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5120 -14.5120 -11.1395 -11.1394 -10.3697 -10.3691 -8.2852 -8.2842 -7.9508 -7.9489 -7.8497 -7.8492 -7.6069 -7.6058 -7.5587 -7.5571 -3.8672 -3.8590 -3.4228 -3.3487 -3.1051 -3.0252 -2.0074 -1.9658 -1.9152 -1.8928 -1.0894 -1.0764 -0.6201 -0.6138 -0.4615 -0.4419 -0.2393 -0.2275 0.2359 0.2414 0.7301 0.7387 1.5094 1.5164 1.9973 2.0036 2.1680 2.1804 2.3820 2.3977 2.4395 2.4479 2.6864 2.6969 2.7837 2.7897 3.2120 3.2238 3.3018 3.3158 3.5920 3.6212 3.7203 3.7233 3.8084 3.8204 4.1519 4.1593 5.8065 5.8115 6.0278 6.0316 6.1008 6.1077 7.2104 7.2118 7.4124 7.4180 7.5844 7.5902 7.8581 7.8643 8.4825 8.4867 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 0.9999 0.9998 0.0007 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2259-0.4815 ( 22238 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5108 -14.5108 -11.1382 -11.1381 -10.3665 -10.3659 -8.2725 -8.2717 -7.9559 -7.9535 -7.8776 -7.8776 -7.6084 -7.6081 -7.5781 -7.5764 -3.8396 -3.8382 -3.4440 -3.3555 -3.0667 -2.9594 -1.9526 -1.9522 -1.8873 -1.8871 -1.1204 -1.1191 -0.5353 -0.5312 -0.4529 -0.4159 -0.1988 -0.1908 0.1575 0.1586 0.7620 0.7716 1.5761 1.5837 1.9414 1.9473 2.1606 2.1707 2.3425 2.3432 2.4646 2.4689 2.5814 2.6043 2.7918 2.7930 3.1624 3.1635 3.3855 3.3869 3.5028 3.5297 3.6343 3.6419 3.8401 3.8536 4.0907 4.0977 5.8015 5.8074 5.9910 5.9943 6.1168 6.1235 7.1744 7.1746 7.4502 7.4537 7.5444 7.5459 8.0740 8.0760 8.6378 8.6404 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 0.9999 0.9999 0.0106 0.0084 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 = 0.2500-0.2259-0.2408 ( 22231 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5120 -14.5120 -11.1395 -11.1394 -10.3697 -10.3691 -8.2852 -8.2842 -7.9508 -7.9489 -7.8497 -7.8492 -7.6069 -7.6057 -7.5587 -7.5571 -3.8672 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0.0007 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0507 0.0535 ( 22254 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5131 -14.5131 -11.0924 -11.0924 -10.4708 -10.4708 -8.1564 -8.1564 -7.9741 -7.9741 -7.8023 -7.8023 -7.6257 -7.6257 -7.5484 -7.5484 -4.1869 -4.1869 -3.3736 -3.3736 -2.9156 -2.9156 -2.0137 -2.0137 -1.9091 -1.9091 -1.0152 -1.0152 -0.5475 -0.5475 -0.2845 -0.2845 -0.2026 -0.2026 -0.0302 -0.0302 0.6817 0.6817 1.5737 1.5737 2.0534 2.0534 2.1891 2.1891 2.2774 2.2774 2.4679 2.4679 2.7365 2.7365 2.8545 2.8545 3.0626 3.0626 3.4304 3.4304 3.6013 3.6013 3.7132 3.7132 3.8124 3.8124 4.0498 4.0498 5.8203 5.8203 6.1209 6.1209 6.1893 6.1893 7.2526 7.2526 7.5359 7.5359 7.8749 7.8749 8.0113 8.0113 8.3309 8.3309 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 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3.0407 3.3473 3.3593 3.5606 3.5758 3.7381 3.7479 3.8643 3.8740 4.0132 4.0202 5.8219 5.8249 6.0927 6.1069 6.1665 6.1809 7.1661 7.1691 7.5296 7.5329 7.7763 7.7798 7.9850 7.9876 8.3139 8.3188 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 0.9996 0.9995 0.0000 0.0000 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 =-0.5000-0.0507-0.4280 ( 22242 PWs) bands (ev): -59.0494 -59.0494 -33.5012 -33.5012 -32.7606 -32.7606 -32.3954 -32.3954 -14.5108 -14.5108 -11.0936 -11.0936 -10.4541 -10.4541 -8.1523 -8.1523 -8.0169 -8.0169 -7.8290 -7.8290 -7.6638 -7.6638 -7.5406 -7.5406 -4.0875 -4.0875 -3.3710 -3.3710 -2.8926 -2.8926 -1.9264 -1.9264 -1.8236 -1.8236 -1.0674 -1.0674 -0.5936 -0.5936 -0.3550 -0.3550 -0.1658 -0.1658 0.1388 0.1388 0.5884 0.5884 1.6298 1.6298 1.9354 1.9354 2.0904 2.0904 2.2757 2.2757 2.4541 2.4541 2.7703 2.7703 2.9396 2.9396 3.0153 3.0153 3.2661 3.2661 3.5687 3.5687 3.7507 3.7507 3.9223 3.9223 3.9974 3.9974 5.8260 5.8260 6.0699 6.0699 6.1553 6.1553 7.0854 7.0854 7.5419 7.5419 7.7428 7.7428 7.9195 7.9195 8.3514 8.3516 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7731 0.5185 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2006 0.2675 ( 22237 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5113 -14.5113 -11.0798 -11.0793 -10.4336 -10.4330 -8.2105 -8.2095 -8.0704 -8.0692 -7.8027 -7.8020 -7.6450 -7.6446 -7.5896 -7.5876 -3.9577 -3.9452 -3.4175 -3.3221 -2.8576 -2.7042 -2.0071 -1.9534 -1.8990 -1.8500 -1.0277 -1.0075 -0.5286 -0.5165 -0.3952 -0.3886 -0.1393 -0.1238 -0.0628 -0.0551 0.7046 0.7154 1.4862 1.4926 1.9420 1.9500 2.1293 2.1328 2.2052 2.2226 2.4322 2.4369 2.6387 2.6532 2.8635 2.8772 3.1224 3.1320 3.4213 3.4312 3.5181 3.5459 3.6302 3.6481 3.9018 3.9227 3.9679 3.9866 5.8939 5.9066 6.0522 6.0725 6.1361 6.1616 7.1654 7.1721 7.4982 7.5075 7.5652 7.5672 8.0095 8.0217 8.4030 8.4120 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 0.9308 0.8408 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2006-0.4547 ( 22220 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5102 -14.5102 -11.0799 -11.0793 -10.4244 -10.4236 -8.2109 -8.2100 -8.0683 -8.0669 -7.8369 -7.8362 -7.6761 -7.6759 -7.5839 -7.5819 -3.8934 -3.8895 -3.3478 -3.3059 -2.7874 -2.7258 -1.9198 -1.9099 -1.8638 -1.8444 -1.0890 -1.0858 -0.5653 -0.5573 -0.4277 -0.4209 -0.1856 -0.1834 0.0094 0.0161 0.6860 0.6928 1.4735 1.4792 1.9670 1.9715 2.0685 2.0729 2.1649 2.1849 2.4752 2.4891 2.5676 2.5843 2.8962 2.9123 3.1442 3.1538 3.4090 3.4222 3.4827 3.5149 3.7039 3.7152 3.9160 3.9269 3.9852 4.0043 5.9057 5.9224 6.0354 6.0549 6.1021 6.1274 7.0782 7.0845 7.5138 7.5200 7.6357 7.6412 7.9007 7.9053 8.5835 8.5934 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 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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 0.6591 0.3088 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5533 0.1071 ( 22232 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5114 -14.5114 -11.0704 -11.0704 -10.4057 -10.4057 -8.3070 -8.3070 -8.1410 -8.1410 -7.7274 -7.7274 -7.6455 -7.6455 -7.5866 -7.5866 -3.8477 -3.8477 -3.3453 -3.3453 -2.6785 -2.6785 -2.0751 -2.0751 -1.8419 -1.8419 -0.9385 -0.9385 -0.8759 -0.8759 -0.2582 -0.2582 -0.0526 -0.0526 -0.0477 -0.0477 0.6552 0.6552 1.3431 1.3431 1.6810 1.6810 2.3581 2.3581 2.4040 2.4040 2.4967 2.4967 2.6103 2.6103 2.8328 2.8328 3.1043 3.1043 3.3498 3.3498 3.4561 3.4561 3.8642 3.8642 3.9511 3.9511 3.9730 3.9730 5.9488 5.9488 6.0401 6.0401 6.2057 6.2057 7.1344 7.1344 7.3354 7.3354 7.5017 7.5017 7.6079 7.6079 8.7018 8.7018 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 0.1925 0.1925 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5533 0.3478 ( 22242 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5105 -14.5105 -11.0679 -11.0678 -10.3990 -10.3988 -8.2878 -8.2874 -8.1478 -8.1477 -7.7485 -7.7472 -7.6683 -7.6675 -7.6232 -7.6227 -3.7735 -3.7642 -3.3313 -3.3141 -2.6663 -2.5899 -2.0316 -1.9791 -1.8702 -1.8533 -1.0418 -1.0187 -0.7210 -0.7087 -0.3613 -0.3538 -0.1644 -0.1546 -0.0445 -0.0426 0.6973 0.7001 1.3332 1.3370 1.7776 1.7839 2.2628 2.2755 2.3479 2.3552 2.4065 2.4179 2.4988 2.5128 2.8592 2.8686 3.2322 3.2388 3.3430 3.3593 3.4227 3.4337 3.7579 3.7590 3.9231 3.9265 4.0558 4.0590 5.9508 5.9532 6.0517 6.0567 6.1402 6.1454 7.0469 7.0496 7.3914 7.3957 7.5856 7.5963 7.7805 7.7959 8.7031 8.7107 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 0.1704 0.1470 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5533-0.3744 ( 22262 PWs) bands (ev): -59.0494 -59.0494 -33.5013 -33.5013 -32.7606 -32.7606 -32.3954 -32.3954 -14.5097 -14.5097 -11.0653 -11.0653 -10.3920 -10.3920 -8.2680 -8.2680 -8.1526 -8.1526 -7.7671 -7.7671 -7.6815 -7.6815 -7.6706 -7.6706 -3.6811 -3.6811 -3.3117 -3.3117 -2.5811 -2.5811 -1.9076 -1.9076 -1.8844 -1.8844 -1.0859 -1.0859 -0.5436 -0.5436 -0.4823 -0.4823 -0.2843 -0.2843 -0.0571 -0.0571 0.7386 0.7386 1.3228 1.3228 1.9267 1.9267 2.1994 2.1994 2.2371 2.2371 2.2965 2.2965 2.4832 2.4832 2.9126 2.9126 3.3085 3.3085 3.3463 3.3463 3.3738 3.3738 3.7037 3.7037 3.9096 3.9096 4.0989 4.0989 5.9562 5.9562 6.0638 6.0638 6.0841 6.0841 7.0053 7.0053 7.4074 7.4074 7.6290 7.6290 8.0682 8.0682 8.8862 8.8864 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 0.1217 0.1217 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9293 ev ! total energy = -360.04489879 Ry Harris-Foulkes estimate = -360.04489879 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.68316546 Ry hartree contribution = 113.94301820 Ry xc contribution = -71.25822551 Ry ewald contribution = -227.04573166 Ry smearing contrib. (-TS) = -0.00079435 Ry convergence has been achieved in 13 iterations Writing output data file CsVP2S7.save init_run : 24.22s CPU 13.93s WALL ( 1 calls) electrons : 711.17s CPU 469.71s WALL ( 1 calls) Called by init_run: wfcinit : 20.38s CPU 10.95s WALL ( 1 calls) potinit : 0.56s CPU 0.52s WALL ( 1 calls) Called by electrons: c_bands : 548.54s CPU 383.33s WALL ( 14 calls) sum_band : 145.21s CPU 76.00s WALL ( 14 calls) v_of_rho : 0.77s CPU 0.41s WALL ( 14 calls) v_h : 0.08s CPU 0.05s WALL ( 14 calls) v_xc : 0.69s CPU 0.36s WALL ( 14 calls) newd : 16.55s CPU 9.84s WALL ( 14 calls) mix_rho : 0.67s CPU 0.34s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.71s CPU 1.47s WALL ( 1044 calls) cegterg : 507.14s CPU 361.94s WALL ( 504 calls) Called by sum_band: sum_band:bec : 19.44s CPU 9.85s WALL ( 504 calls) addusdens : 9.04s CPU 6.06s WALL ( 14 calls) Called by *egterg: h_psi : 401.00s CPU 262.56s WALL ( 2137 calls) s_psi : 20.48s CPU 15.24s WALL ( 2137 calls) g_psi : 0.35s CPU 0.27s WALL ( 1597 calls) cdiaghg : 63.13s CPU 59.67s WALL ( 2065 calls) cegterg:over : 10.84s CPU 10.82s WALL ( 1597 calls) cegterg:upda : 11.37s CPU 9.45s WALL ( 1597 calls) cegterg:last : 2.93s CPU 2.96s WALL ( 504 calls) cdiaghg:chol : 2.11s CPU 2.22s WALL ( 2065 calls) cdiaghg:inve : 1.49s CPU 1.48s WALL ( 2065 calls) cdiaghg:para : 4.16s CPU 3.89s WALL ( 4130 calls) Called by h_psi: h_psi:vloc : 347.63s CPU 224.12s WALL ( 2137 calls) h_psi:vnl : 52.56s CPU 37.91s WALL ( 2137 calls) add_vuspsi : 28.14s CPU 20.18s WALL ( 2137 calls) General routines calbec : 40.18s CPU 25.74s WALL ( 2641 calls) fft : 3.07s CPU 1.66s WALL ( 428 calls) ffts : 0.33s CPU 0.17s WALL ( 112 calls) fftw : 423.69s CPU 260.75s WALL ( 549484 calls) interpolate : 0.82s CPU 0.43s WALL ( 112 calls) Parallel routines fft_scatter : 299.50s CPU 195.19s WALL ( 550024 calls) PWSCF : 12m36.65s CPU 8m28.73s WALL This run was terminated on: 2:29: 6 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=