Program PWSCF v.5.1.1 starts on 11Nov2015 at 19:13:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 59 17 3672 1181 183 Max 127 60 18 3675 1192 186 Sum 6067 2869 823 176293 57017 8855 bravais-lattice index = 14 lattice parameter (alat) = 14.2599 a.u. unit-cell volume = 1159.1154 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.259872 celldm(2)= 1.000000 celldm(3)= 0.461582 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.461582 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.166461 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2708076), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5416152), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8124228), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.0832305), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2708076), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5416152), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8124228), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.0832305), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2708076), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5416152), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8124228), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.0832305), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2708076), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5416152), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8124228), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.0832305), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 Dense grid: 176293 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 57017 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 312, 122) NL pseudopotentials 0.73 Mb ( 156, 306) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3675) G-vector shells 0.01 Mb ( 1742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 312, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 101.98300, renormalised to 102.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 73.9 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 4.3 total cpu time spent up to now is 143.6 secs total energy = -910.19203096 Ry Harris-Foulkes estimate = -910.42658362 Ry estimated scf accuracy < 0.60984532 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 2.7 total cpu time spent up to now is 172.5 secs total energy = -910.27109755 Ry Harris-Foulkes estimate = -910.31792453 Ry estimated scf accuracy < 0.14759827 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.3 total cpu time spent up to now is 197.8 secs total energy = -910.27807633 Ry Harris-Foulkes estimate = -910.29333941 Ry estimated scf accuracy < 0.04021713 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-05, avg # of iterations = 4.5 total cpu time spent up to now is 239.4 secs total energy = -910.28580492 Ry Harris-Foulkes estimate = -910.28906502 Ry estimated scf accuracy < 0.01463826 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 2.5 total cpu time spent up to now is 265.7 secs total energy = -910.28612091 Ry Harris-Foulkes estimate = -910.28751741 Ry estimated scf accuracy < 0.00319950 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 7.3 total cpu time spent up to now is 328.9 secs total energy = -910.28709498 Ry Harris-Foulkes estimate = -910.28767543 Ry estimated scf accuracy < 0.00319622 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 348.7 secs total energy = -910.28688931 Ry Harris-Foulkes estimate = -910.28723218 Ry estimated scf accuracy < 0.00083182 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-07, avg # of iterations = 4.5 total cpu time spent up to now is 387.4 secs total energy = -910.28716458 Ry Harris-Foulkes estimate = -910.28725329 Ry estimated scf accuracy < 0.00028683 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 3.8 total cpu time spent up to now is 413.2 secs total energy = -910.28718410 Ry Harris-Foulkes estimate = -910.28719239 Ry estimated scf accuracy < 0.00003647 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-08, avg # of iterations = 5.8 total cpu time spent up to now is 451.3 secs total energy = -910.28719734 Ry Harris-Foulkes estimate = -910.28719780 Ry estimated scf accuracy < 0.00000110 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.8 total cpu time spent up to now is 502.2 secs total energy = -910.28719805 Ry Harris-Foulkes estimate = -910.28719810 Ry estimated scf accuracy < 0.00000033 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 4.8 total cpu time spent up to now is 534.6 secs total energy = -910.28719802 Ry Harris-Foulkes estimate = -910.28719815 Ry estimated scf accuracy < 0.00000039 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 5.0 total cpu time spent up to now is 567.5 secs total energy = -910.28719809 Ry Harris-Foulkes estimate = -910.28719810 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 4.8 total cpu time spent up to now is 604.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7131 PWs) bands (ev): -36.0437 -36.0437 -36.0414 -36.0414 -36.0412 -36.0412 -14.9979 -14.9979 -14.9969 -14.9969 -14.9854 -14.9854 -14.5147 -14.5147 -14.5127 -14.5127 -14.4984 -14.4984 -14.4628 -14.4628 -14.4518 -14.4518 -14.4502 -14.4502 -1.0962 -1.0962 -1.0820 -1.0820 -1.0598 -1.0598 -1.0297 -1.0297 -1.0278 -1.0278 -1.0161 -1.0161 -0.2912 -0.2912 -0.2767 -0.2767 -0.2390 -0.2390 -0.2069 -0.2069 -0.2014 -0.2014 -0.1829 -0.1829 -0.1634 -0.1634 -0.1474 -0.1474 -0.1448 -0.1448 4.3742 4.3742 7.0278 7.0278 7.0496 7.0496 7.8356 7.8356 8.9472 8.9472 9.1619 9.1619 9.2601 9.2601 9.4812 9.4812 9.6276 9.6276 9.7310 9.7310 9.9217 9.9217 10.1854 10.1854 10.4290 10.4290 10.5284 10.5284 10.6925 10.6925 10.8897 10.8897 10.8967 10.8967 11.1200 11.1200 11.4176 11.4176 11.4831 11.4831 11.5268 11.5268 11.7285 11.7285 13.8648 13.8648 14.0762 14.0762 14.5023 14.5023 14.9558 14.9558 15.0706 15.0706 15.2901 15.2901 15.3558 15.3558 15.6466 15.6466 15.7700 15.7700 15.8527 15.8527 15.8970 15.8970 16.4020 16.4021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2708 ( 7125 PWs) bands (ev): -36.0423 -36.0423 -36.0401 -36.0401 -36.0400 -36.0400 -15.0007 -15.0007 -15.0006 -15.0003 -14.9894 -14.9894 -14.5155 -14.5155 -14.5111 -14.5111 -14.5012 -14.5011 -14.4735 -14.4735 -14.4604 -14.4604 -14.4594 -14.4589 -1.0855 -1.0855 -1.0816 -1.0675 -1.0547 -1.0547 -1.0324 -1.0324 -1.0221 -1.0221 -1.0207 -1.0155 -0.2827 -0.2827 -0.2671 -0.2612 -0.2344 -0.2344 -0.2069 -0.2069 -0.1985 -0.1985 -0.1790 -0.1717 -0.1696 -0.1696 -0.1564 -0.1555 -0.1544 -0.1544 4.6010 4.6010 7.1001 7.1376 7.1376 7.1397 8.0859 8.0859 9.1366 9.1547 9.1547 9.1820 9.3521 9.3521 9.4546 9.4546 9.5058 9.5297 9.8457 9.8457 9.9597 9.9597 10.1530 10.2338 10.2360 10.2360 10.5125 10.5125 10.5433 10.8198 10.8308 10.8308 10.8581 10.9646 11.0170 11.0170 11.3876 11.5333 11.5812 11.6263 11.6263 11.7845 11.7845 11.8429 13.9637 13.9637 14.2070 14.2631 14.4930 14.4930 15.0904 15.1037 15.1750 15.1750 15.2089 15.2089 15.4750 15.4750 15.5184 15.5184 15.5441 15.6094 15.6094 15.6631 15.7758 15.7758 16.2681 16.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5416 ( 7125 PWs) bands (ev): -36.0390 -36.0390 -36.0371 -36.0371 -36.0370 -36.0370 -15.0103 -15.0099 -15.0089 -15.0089 -15.0002 -15.0002 -14.5223 -14.5222 -14.5154 -14.5154 -14.5136 -14.5136 -14.4918 -14.4918 -14.4782 -14.4782 -14.4684 -14.4680 -1.0756 -1.0654 -1.0654 -1.0502 -1.0502 -1.0475 -1.0311 -1.0311 -1.0307 -1.0164 -1.0164 -1.0155 -0.2669 -0.2669 -0.2470 -0.2318 -0.2318 -0.2295 -0.2037 -0.2037 -0.1957 -0.1957 -0.1843 -0.1761 -0.1650 -0.1650 -0.1621 -0.1621 -0.1545 -0.1456 5.2617 5.2617 7.3278 7.3674 7.3674 7.4108 8.7617 8.7617 9.0705 9.2080 9.2337 9.2337 9.5222 9.5502 9.5638 9.5638 9.5774 9.5774 9.7923 9.7923 9.9690 10.0131 10.1274 10.1274 10.3264 10.3264 10.4262 10.5394 10.6087 10.6087 10.7824 10.8196 10.8196 10.8369 11.0151 11.0151 11.3916 11.4311 11.6954 11.6954 12.1609 12.1609 12.2106 12.4359 13.5967 13.5967 14.0361 14.0361 14.3192 14.3408 14.9315 14.9315 14.9945 14.9945 15.1156 15.1667 15.1667 15.2654 15.4039 15.4508 15.4726 15.4726 15.8141 15.8141 15.8487 15.8487 15.9615 16.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8124 ( 7131 PWs) bands (ev): -36.0357 -36.0357 -36.0340 -36.0340 -36.0340 -36.0340 -15.0214 -15.0212 -15.0187 -15.0187 -15.0129 -15.0129 -14.5378 -14.5378 -14.5357 -14.5356 -14.5321 -14.5321 -14.4920 -14.4920 -14.4852 -14.4852 -14.4694 -14.4692 -1.0693 -1.0556 -1.0556 -1.0502 -1.0502 -1.0467 -1.0321 -1.0265 -1.0265 -1.0190 -1.0169 -1.0169 -0.2668 -0.2668 -0.2480 -0.2480 -0.2462 -0.2282 -0.2075 -0.2075 -0.1891 -0.1780 -0.1750 -0.1750 -0.1586 -0.1586 -0.1282 -0.1282 -0.1167 -0.1103 6.2713 6.2713 7.6140 7.6140 7.6165 7.7132 9.0232 9.0603 9.0603 9.2182 9.2182 9.2291 9.4474 9.4886 9.5524 9.5524 9.7515 9.7515 9.8801 9.8801 9.9323 10.0251 10.1295 10.1295 10.2833 10.3200 10.3871 10.3871 10.6512 10.6613 10.9546 10.9546 11.2108 11.2108 11.4212 11.4595 11.4969 11.4969 11.6861 11.6861 12.3710 12.3710 12.7017 12.7017 12.8299 12.9841 13.5870 13.5870 13.8048 13.8755 14.0412 14.0412 14.4350 14.4350 15.2675 15.2675 15.2831 15.3706 15.5013 15.5854 15.5908 15.5908 16.0069 16.0684 16.0684 16.1699 16.1699 16.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0832 ( 7094 PWs) bands (ev): -36.0343 -36.0343 -36.0327 -36.0327 -36.0327 -36.0327 -15.0263 -15.0263 -15.0232 -15.0232 -15.0188 -15.0188 -14.5457 -14.5457 -14.5444 -14.5444 -14.5409 -14.5409 -14.4902 -14.4902 -14.4859 -14.4859 -14.4688 -14.4688 -1.0595 -1.0595 -1.0573 -1.0573 -1.0470 -1.0470 -1.0252 -1.0252 -1.0231 -1.0231 -1.0198 -1.0198 -0.2687 -0.2687 -0.2585 -0.2585 -0.2452 -0.2452 -0.2121 -0.2121 -0.1784 -0.1784 -0.1644 -0.1644 -0.1494 -0.1494 -0.1083 -0.1083 -0.0939 -0.0939 7.1064 7.1064 7.7086 7.7086 7.7995 7.7995 8.4144 8.4144 9.1412 9.1412 9.2418 9.2418 9.4152 9.4152 9.5567 9.5567 9.7421 9.7421 9.9571 9.9571 9.9995 9.9995 10.2576 10.2576 10.3310 10.3310 10.5620 10.5620 10.6389 10.6389 10.8122 10.8122 11.4758 11.4758 11.4849 11.4849 11.7443 11.7443 12.3427 12.3427 12.4730 12.4730 12.7153 12.7153 12.8564 12.8564 12.9285 12.9285 13.5377 13.5377 13.7961 13.7961 13.8355 13.8355 15.3610 15.3610 15.4014 15.4014 15.5877 15.5877 15.7076 15.7076 15.9856 15.9856 16.0965 16.0965 16.1704 16.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 7134 PWs) bands (ev): -36.0434 -36.0434 -36.0416 -36.0416 -36.0413 -36.0413 -14.9973 -14.9973 -14.9959 -14.9958 -14.9870 -14.9870 -14.5140 -14.5137 -14.5114 -14.5111 -14.5003 -14.5002 -14.4615 -14.4615 -14.4531 -14.4530 -14.4509 -14.4508 -1.0944 -1.0942 -1.0846 -1.0843 -1.0611 -1.0608 -1.0339 -1.0324 -1.0253 -1.0234 -1.0155 -1.0148 -0.2909 -0.2907 -0.2781 -0.2781 -0.2407 -0.2403 -0.2166 -0.2111 -0.2090 -0.2030 -0.1736 -0.1716 -0.1583 -0.1580 -0.1459 -0.1450 -0.1432 -0.1430 4.5920 4.5920 6.4466 6.4538 6.8886 6.9051 8.1605 8.1740 8.5853 8.6148 9.1275 9.1490 9.2915 9.3002 9.4404 9.4470 9.5480 9.5703 9.8961 9.9088 10.0204 10.0395 10.2378 10.3018 10.4961 10.5095 10.5427 10.5834 10.7416 10.7581 10.8600 10.8653 10.9441 10.9506 11.1270 11.1807 11.3018 11.3252 11.3718 11.3886 12.1520 12.2262 12.3184 12.3530 13.2762 13.3030 13.8176 13.9032 14.6866 14.6963 14.8553 14.8862 14.9792 15.0007 15.2861 15.2924 15.5127 15.5153 15.5211 15.5279 15.7319 15.7368 15.7660 15.7695 15.9798 15.9881 16.3242 16.3283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2708 ( 7137 PWs) bands (ev): -36.0420 -36.0420 -36.0404 -36.0403 -36.0401 -36.0401 -15.0007 -15.0005 -14.9992 -14.9991 -14.9909 -14.9908 -14.5146 -14.5142 -14.5106 -14.5101 -14.5026 -14.5024 -14.4721 -14.4720 -14.4621 -14.4620 -14.4597 -14.4595 -1.0860 -1.0838 -1.0827 -1.0691 -1.0561 -1.0557 -1.0333 -1.0310 -1.0251 -1.0212 -1.0202 -1.0126 -0.2835 -0.2822 -0.2702 -0.2606 -0.2363 -0.2350 -0.2146 -0.2120 -0.2040 -0.1992 -0.1714 -0.1677 -0.1638 -0.1615 -0.1560 -0.1543 -0.1527 -0.1515 4.8155 4.8156 6.5890 6.6015 6.9863 7.0091 8.3596 8.3850 8.7144 8.7382 9.1575 9.1903 9.3812 9.3921 9.4738 9.5105 9.5802 9.6097 9.8695 9.9557 10.0010 10.0470 10.1714 10.2243 10.3606 10.4685 10.4819 10.6207 10.6767 10.7289 10.7697 10.8124 10.8648 10.9637 11.1002 11.1396 11.2376 11.3769 11.3952 11.4162 12.3121 12.3977 12.4560 12.5539 13.2910 13.3451 13.9127 13.9962 14.5532 14.5799 14.9236 14.9482 15.0022 15.0452 15.2490 15.3086 15.3673 15.4361 15.5058 15.5127 15.5413 15.5702 15.8139 15.8639 15.9340 15.9562 16.1569 16.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5416 ( 7136 PWs) bands (ev): -36.0387 -36.0387 -36.0373 -36.0373 -36.0370 -36.0370 -15.0100 -15.0097 -15.0081 -15.0079 -15.0014 -15.0013 -14.5215 -14.5212 -14.5165 -14.5156 -14.5141 -14.5136 -14.4896 -14.4891 -14.4787 -14.4786 -14.4705 -14.4701 -1.0787 -1.0647 -1.0642 -1.0520 -1.0512 -1.0480 -1.0356 -1.0285 -1.0268 -1.0215 -1.0160 -1.0108 -0.2685 -0.2669 -0.2519 -0.2358 -0.2327 -0.2257 -0.2092 -0.2069 -0.1934 -0.1922 -0.1843 -0.1735 -0.1673 -0.1661 -0.1607 -0.1568 -0.1489 -0.1424 5.4631 5.4634 6.9646 6.9889 7.2496 7.2886 8.7943 8.8677 8.9739 9.0186 9.1626 9.2649 9.3875 9.4989 9.5768 9.5942 9.7392 9.7780 9.7992 9.8784 9.9578 10.0521 10.2228 10.2546 10.2738 10.4141 10.4638 10.5804 10.6325 10.6526 10.7550 10.7784 10.8593 10.9336 10.9849 10.9948 11.2752 11.4416 11.5116 11.6087 12.5698 12.6704 12.7636 12.8972 13.2973 13.3566 13.6315 13.6935 13.9771 14.0199 14.8528 14.8673 14.9337 14.9841 15.0465 15.1106 15.2569 15.3611 15.5077 15.5342 15.6037 15.6312 15.8106 15.8787 15.9205 15.9613 16.0733 16.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6422 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.8124 ( 7129 PWs) bands (ev): -36.0355 -36.0355 -36.0342 -36.0342 -36.0340 -36.0340 -15.0209 -15.0207 -15.0184 -15.0182 -15.0138 -15.0136 -14.5375 -14.5373 -14.5357 -14.5356 -14.5326 -14.5324 -14.4906 -14.4900 -14.4847 -14.4843 -14.4719 -14.4717 -1.0728 -1.0583 -1.0583 -1.0514 -1.0503 -1.0494 -1.0297 -1.0261 -1.0248 -1.0198 -1.0146 -1.0123 -0.2668 -0.2652 -0.2535 -0.2511 -0.2469 -0.2310 -0.2121 -0.2116 -0.1853 -0.1760 -0.1703 -0.1690 -0.1542 -0.1525 -0.1317 -0.1309 -0.1150 -0.1101 6.4391 6.4402 7.4176 7.4380 7.5705 7.6222 8.8986 8.9800 9.0757 9.1313 9.2005 9.3120 9.3881 9.4432 9.5229 9.5437 9.6489 9.7642 9.8113 9.8661 9.9497 9.9929 10.2364 10.2520 10.3678 10.3877 10.4964 10.6020 10.6550 10.6949 10.9093 10.9289 11.1199 11.1317 11.4326 11.4785 11.5339 11.6756 11.7247 11.8688 12.4213 12.5096 12.6539 12.7089 12.9800 13.0812 13.3069 13.3316 13.6018 13.6268 14.1524 14.2026 14.3636 14.4024 15.1339 15.1430 15.3013 15.3768 15.5692 15.5907 15.6558 15.7001 15.8342 15.8903 16.0807 16.1161 16.2079 16.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9406 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-1.0832 ( 7100 PWs) bands (ev): -36.0341 -36.0341 -36.0329 -36.0329 -36.0327 -36.0327 -15.0258 -15.0258 -15.0231 -15.0230 -15.0195 -15.0194 -14.5454 -14.5453 -14.5444 -14.5442 -14.5415 -14.5414 -14.4891 -14.4886 -14.4851 -14.4845 -14.4713 -14.4712 -1.0638 -1.0635 -1.0623 -1.0620 -1.0465 -1.0458 -1.0247 -1.0236 -1.0225 -1.0220 -1.0155 -1.0148 -0.2691 -0.2681 -0.2605 -0.2589 -0.2492 -0.2486 -0.2160 -0.2160 -0.1763 -0.1758 -0.1590 -0.1584 -0.1445 -0.1433 -0.1119 -0.1117 -0.0936 -0.0933 7.1864 7.1906 7.6709 7.7247 7.7475 7.7991 8.4654 8.4684 9.0348 9.0590 9.1866 9.2574 9.2909 9.4054 9.4453 9.5799 9.6451 9.6621 9.7883 9.8029 9.9984 10.0577 10.2450 10.2619 10.3987 10.4246 10.4662 10.5379 10.7190 10.7673 10.9723 11.0390 11.4986 11.5033 11.6602 11.7968 11.8207 12.0200 12.1833 12.2849 12.3325 12.4340 12.5377 12.5951 12.7470 12.8394 13.0815 13.1649 13.3733 13.4439 13.5435 13.6038 13.7335 13.7809 15.3240 15.3404 15.4127 15.4714 15.5627 15.5913 15.6359 15.6405 15.7849 15.8165 16.1334 16.1387 16.2894 16.3052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9320 0.0010 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7172 PWs) bands (ev): -36.0429 -36.0429 -36.0421 -36.0421 -36.0413 -36.0413 -14.9971 -14.9971 -14.9934 -14.9934 -14.9898 -14.9898 -14.5134 -14.5134 -14.5081 -14.5081 -14.5036 -14.5036 -14.4594 -14.4594 -14.4556 -14.4556 -14.4512 -14.4512 -1.0913 -1.0913 -1.0884 -1.0884 -1.0625 -1.0625 -1.0318 -1.0318 -1.0268 -1.0268 -1.0131 -1.0131 -0.2898 -0.2898 -0.2813 -0.2813 -0.2417 -0.2417 -0.2195 -0.2195 -0.2069 -0.2069 -0.1683 -0.1683 -0.1532 -0.1532 -0.1449 -0.1449 -0.1391 -0.1391 4.9664 4.9664 5.8305 5.8305 6.7695 6.7695 8.1477 8.1477 8.8054 8.8054 8.9301 8.9301 9.3536 9.3536 9.3909 9.3909 9.5719 9.5719 9.9373 9.9373 10.0618 10.0618 10.2112 10.2112 10.5919 10.5919 10.6757 10.6757 10.7028 10.7028 10.9770 10.9770 11.0244 11.0244 11.1020 11.1020 11.3251 11.3251 11.8024 11.8024 12.1620 12.1620 12.9603 12.9603 13.2874 13.2874 13.4343 13.4343 14.6543 14.6543 14.7771 14.7771 14.9033 14.9033 15.2522 15.2522 15.4203 15.4203 15.5671 15.5671 15.8231 15.8231 15.8631 15.8631 16.1435 16.1435 16.2563 16.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2708 ( 7148 PWs) bands (ev): -36.0415 -36.0415 -36.0408 -36.0408 -36.0401 -36.0401 -15.0006 -15.0004 -14.9970 -14.9966 -14.9936 -14.9931 -14.5137 -14.5131 -14.5089 -14.5083 -14.5047 -14.5047 -14.4697 -14.4692 -14.4652 -14.4650 -14.4599 -14.4598 -1.0880 -1.0820 -1.0813 -1.0717 -1.0574 -1.0569 -1.0329 -1.0285 -1.0268 -1.0235 -1.0186 -1.0112 -0.2834 -0.2814 -0.2743 -0.2609 -0.2378 -0.2351 -0.2198 -0.2178 -0.2036 -0.2003 -0.1685 -0.1675 -0.1589 -0.1582 -0.1532 -0.1524 -0.1483 -0.1475 5.1876 5.1878 5.9952 6.0001 6.8732 6.8851 8.3082 8.3256 8.9230 8.9460 8.9800 9.0336 9.4309 9.4436 9.4624 9.5177 9.5525 9.6234 9.8945 9.9531 10.0030 10.1018 10.1764 10.1918 10.4922 10.5243 10.6068 10.6471 10.6813 10.6886 10.8485 10.8572 10.9312 10.9904 11.0150 11.0937 11.2583 11.3470 11.8907 11.9290 12.1401 12.2371 13.0460 13.0548 13.3696 13.3898 13.4793 13.4939 14.4396 14.4784 14.8058 14.8260 14.9058 14.9249 15.2272 15.2557 15.3074 15.3650 15.5011 15.5290 15.7845 15.8041 15.9400 15.9578 16.1088 16.1333 16.1507 16.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5416 ( 7142 PWs) bands (ev): -36.0383 -36.0383 -36.0377 -36.0377 -36.0370 -36.0370 -15.0097 -15.0096 -15.0065 -15.0059 -15.0037 -15.0029 -14.5206 -14.5195 -14.5177 -14.5161 -14.5146 -14.5142 -14.4867 -14.4849 -14.4801 -14.4794 -14.4729 -14.4728 -1.0817 -1.0639 -1.0628 -1.0540 -1.0516 -1.0496 -1.0377 -1.0259 -1.0243 -1.0226 -1.0162 -1.0099 -0.2690 -0.2668 -0.2571 -0.2365 -0.2361 -0.2232 -0.2137 -0.2091 -0.1900 -0.1872 -0.1851 -0.1744 -0.1697 -0.1690 -0.1564 -0.1523 -0.1441 -0.1390 5.8256 5.8257 6.4479 6.4612 7.1610 7.1913 8.6291 8.6679 9.1324 9.1635 9.2269 9.2324 9.4311 9.4960 9.6123 9.6169 9.6992 9.7172 9.8437 9.9225 10.0110 10.0367 10.2084 10.2620 10.4177 10.4209 10.5593 10.6317 10.6764 10.7204 10.7778 10.7927 10.8449 10.8865 10.9474 10.9890 11.2860 11.4446 11.9715 12.0349 12.1741 12.2985 13.0610 13.0678 13.3601 13.3766 13.4586 13.6293 13.7955 13.9156 14.7843 14.7923 14.8755 14.9682 14.9994 15.0533 15.3898 15.4454 15.5044 15.5583 15.7157 15.7509 15.8740 15.9330 16.0430 16.0602 16.2141 16.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.8124 ( 7110 PWs) bands (ev): -36.0351 -36.0351 -36.0346 -36.0345 -36.0340 -36.0340 -15.0204 -15.0203 -15.0177 -15.0172 -15.0152 -15.0146 -14.5373 -14.5368 -14.5355 -14.5347 -14.5338 -14.5329 -14.4894 -14.4882 -14.4826 -14.4820 -14.4755 -14.4755 -1.0760 -1.0611 -1.0600 -1.0554 -1.0503 -1.0492 -1.0278 -1.0255 -1.0226 -1.0188 -1.0130 -1.0098 -0.2647 -0.2644 -0.2585 -0.2515 -0.2514 -0.2337 -0.2153 -0.2147 -0.1822 -0.1746 -0.1645 -0.1624 -0.1512 -0.1470 -0.1362 -0.1333 -0.1132 -0.1093 6.7878 6.7883 7.0246 7.0448 7.5268 7.5656 8.7717 8.8272 9.0641 9.1258 9.2156 9.3295 9.3719 9.4351 9.4531 9.5266 9.7697 9.7743 9.8439 9.9019 9.9410 10.0845 10.1540 10.3048 10.4388 10.4864 10.5233 10.6484 10.6661 10.8057 10.8740 10.9083 11.0464 11.0835 11.3955 11.4249 11.5282 11.8463 12.0974 12.2065 12.2796 12.2970 12.6358 12.6791 12.9986 13.0938 13.1631 13.1914 13.5534 13.6575 14.1019 14.2492 14.2918 14.4653 15.0980 15.1034 15.1634 15.2370 15.5636 15.6309 15.6747 15.7464 15.8165 15.8479 16.0836 16.0857 16.3106 16.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.2098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-1.0832 ( 7092 PWs) bands (ev): -36.0338 -36.0338 -36.0332 -36.0332 -36.0327 -36.0327 -15.0252 -15.0252 -15.0227 -15.0227 -15.0203 -15.0203 -14.5453 -14.5453 -14.5436 -14.5436 -14.5422 -14.5422 -14.4881 -14.4881 -14.4817 -14.4817 -14.4751 -14.4751 -1.0674 -1.0674 -1.0659 -1.0659 -1.0456 -1.0456 -1.0243 -1.0243 -1.0197 -1.0197 -1.0118 -1.0118 -0.2686 -0.2686 -0.2596 -0.2596 -0.2533 -0.2533 -0.2195 -0.2195 -0.1740 -0.1740 -0.1530 -0.1530 -0.1381 -0.1381 -0.1165 -0.1165 -0.0928 -0.0928 7.3368 7.3368 7.5768 7.5768 7.7845 7.7845 8.5077 8.5077 8.9147 8.9147 9.0837 9.0837 9.3431 9.3431 9.5176 9.5176 9.7273 9.7273 9.8916 9.8916 9.9428 9.9428 10.1185 10.1185 10.4996 10.4996 10.6848 10.6848 10.7729 10.7729 10.8731 10.8731 11.3007 11.3007 11.8467 11.8467 12.2092 12.2092 12.3265 12.3265 12.3983 12.3983 12.6477 12.6477 12.7766 12.7766 13.0158 13.0158 13.2303 13.2303 13.5451 13.5451 13.7738 13.7738 15.0284 15.0284 15.2858 15.2858 15.5268 15.5268 15.5953 15.5953 15.8755 15.8755 16.1343 16.1343 16.3539 16.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7148 PWs) bands (ev): -36.0429 -36.0429 -36.0421 -36.0421 -36.0414 -36.0414 -14.9970 -14.9970 -14.9936 -14.9936 -14.9897 -14.9897 -14.5131 -14.5131 -14.5086 -14.5086 -14.5033 -14.5033 -14.4594 -14.4594 -14.4555 -14.4555 -14.4511 -14.4511 -1.0918 -1.0918 -1.0877 -1.0877 -1.0623 -1.0623 -1.0320 -1.0320 -1.0267 -1.0267 -1.0129 -1.0129 -0.2900 -0.2900 -0.2808 -0.2808 -0.2419 -0.2419 -0.2182 -0.2182 -0.2085 -0.2085 -0.1671 -0.1671 -0.1534 -0.1534 -0.1434 -0.1434 -0.1405 -0.1405 4.9339 4.9339 6.0729 6.0729 6.4303 6.4303 8.5234 8.5234 8.5513 8.5513 8.9647 8.9647 9.3479 9.3479 9.4072 9.4072 9.5638 9.5638 9.9816 9.9816 10.1001 10.1001 10.2163 10.2163 10.5946 10.5946 10.6419 10.6419 10.7388 10.7388 10.9540 10.9540 11.0588 11.0588 11.1168 11.1168 11.2718 11.2718 11.5093 11.5093 12.1867 12.1867 13.0182 13.0182 13.1814 13.1814 13.6899 13.6899 14.6902 14.6902 14.7521 14.7521 14.9112 14.9112 15.3392 15.3392 15.3470 15.3470 15.5573 15.5573 15.7905 15.7905 15.8878 15.8878 16.1341 16.1341 16.3207 16.3207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0240 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2708 ( 7150 PWs) bands (ev): -36.0415 -36.0415 -36.0408 -36.0408 -36.0401 -36.0401 -15.0004 -15.0003 -14.9971 -14.9969 -14.9934 -14.9931 -14.5134 -14.5128 -14.5092 -14.5092 -14.5045 -14.5045 -14.4696 -14.4694 -14.4651 -14.4649 -14.4599 -14.4599 -1.0881 -1.0817 -1.0817 -1.0716 -1.0572 -1.0570 -1.0330 -1.0298 -1.0261 -1.0235 -1.0168 -1.0124 -0.2832 -0.2820 -0.2739 -0.2606 -0.2378 -0.2365 -0.2181 -0.2175 -0.2038 -0.2022 -0.1684 -0.1653 -0.1584 -0.1581 -0.1539 -0.1513 -0.1492 -0.1486 5.1545 5.1545 6.2304 6.2361 6.5620 6.5701 8.6288 8.6470 8.6992 8.7080 9.0436 9.0484 9.4229 9.4286 9.4747 9.5212 9.5762 9.5957 9.9333 9.9541 10.0837 10.1175 10.1914 10.2162 10.4607 10.5512 10.5639 10.6746 10.6811 10.6894 10.8471 10.8560 10.9182 11.0415 11.0901 11.1496 11.2579 11.3383 11.4933 11.5344 12.2780 12.2923 13.0778 13.1017 13.2119 13.2439 13.7262 13.7423 14.5171 14.5324 14.7827 14.7982 14.9316 14.9408 15.2681 15.2900 15.3199 15.3284 15.4579 15.4892 15.7446 15.7475 15.9145 15.9258 16.0879 16.0882 16.2848 16.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5416 ( 7133 PWs) bands (ev): -36.0383 -36.0383 -36.0377 -36.0377 -36.0371 -36.0371 -15.0096 -15.0095 -15.0064 -15.0063 -15.0034 -15.0029 -14.5201 -14.5198 -14.5177 -14.5163 -14.5144 -14.5143 -14.4866 -14.4852 -14.4796 -14.4795 -14.4730 -14.4728 -1.0817 -1.0636 -1.0632 -1.0532 -1.0524 -1.0500 -1.0369 -1.0256 -1.0237 -1.0232 -1.0152 -1.0110 -0.2687 -0.2673 -0.2563 -0.2373 -0.2345 -0.2249 -0.2122 -0.2104 -0.1897 -0.1883 -0.1849 -0.1744 -0.1689 -0.1682 -0.1546 -0.1531 -0.1441 -0.1399 5.7890 5.7894 6.6619 6.6751 6.9219 6.9431 8.7999 8.8000 9.0417 9.0690 9.1812 9.2139 9.4854 9.5007 9.5891 9.6208 9.6760 9.7162 9.8606 9.8799 10.1056 10.1748 10.2468 10.2491 10.4030 10.4683 10.4683 10.6406 10.6785 10.6824 10.7468 10.8123 10.8906 10.9379 10.9829 11.0651 11.4032 11.4621 11.5569 11.6234 12.3645 12.3725 13.0833 13.0906 13.3317 13.3597 13.5867 13.6043 13.8399 13.8399 14.7977 14.8011 14.8370 14.8537 15.1991 15.2106 15.2927 15.3984 15.5146 15.5216 15.7667 15.7686 15.9112 15.9412 15.9726 15.9961 16.2874 16.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9797 0.9298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.8124 ( 7101 PWs) bands (ev): -36.0351 -36.0351 -36.0345 -36.0345 -36.0340 -36.0340 -15.0203 -15.0203 -15.0176 -15.0175 -15.0151 -15.0146 -14.5371 -14.5370 -14.5354 -14.5348 -14.5336 -14.5331 -14.4894 -14.4882 -14.4823 -14.4819 -14.4757 -14.4755 -1.0760 -1.0607 -1.0603 -1.0554 -1.0501 -1.0494 -1.0269 -1.0241 -1.0241 -1.0192 -1.0123 -1.0106 -0.2655 -0.2637 -0.2574 -0.2533 -0.2498 -0.2344 -0.2151 -0.2149 -0.1824 -0.1744 -0.1643 -0.1639 -0.1493 -0.1477 -0.1346 -0.1337 -0.1134 -0.1098 6.7295 6.7320 7.2186 7.2322 7.3698 7.4085 8.8425 8.8559 9.0317 9.1273 9.1570 9.2104 9.4072 9.4617 9.4726 9.5783 9.7347 9.8028 9.8608 9.8947 9.9684 10.0656 10.2234 10.2411 10.4329 10.4718 10.5600 10.6830 10.7092 10.7937 10.8422 10.8750 11.1385 11.1545 11.3824 11.3882 11.7157 11.7557 11.9116 11.9776 12.2531 12.3402 12.7123 12.8007 12.9770 12.9926 13.1981 13.2008 13.5829 13.6372 14.1704 14.1940 14.2989 14.3902 15.0618 15.0939 15.2451 15.3263 15.4957 15.5051 15.6894 15.7327 15.9391 15.9454 16.1043 16.1080 16.3310 16.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.5412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-1.0832 ( 7106 PWs) bands (ev): -36.0338 -36.0338 -36.0332 -36.0332 -36.0327 -36.0327 -15.0252 -15.0252 -15.0228 -15.0228 -15.0202 -15.0202 -14.5452 -14.5452 -14.5437 -14.5437 -14.5422 -14.5422 -14.4882 -14.4882 -14.4816 -14.4816 -14.4752 -14.4752 -1.0674 -1.0674 -1.0659 -1.0659 -1.0458 -1.0458 -1.0242 -1.0242 -1.0198 -1.0198 -1.0119 -1.0119 -0.2682 -0.2682 -0.2595 -0.2595 -0.2540 -0.2540 -0.2196 -0.2196 -0.1743 -0.1743 -0.1530 -0.1530 -0.1382 -0.1382 -0.1157 -0.1157 -0.0932 -0.0932 7.3386 7.3386 7.6133 7.6133 7.7341 7.7341 8.5131 8.5131 8.9497 8.9497 9.0790 9.0790 9.3345 9.3345 9.4462 9.4462 9.7800 9.7800 9.8537 9.8537 9.9841 9.9841 10.1179 10.1179 10.5154 10.5154 10.6077 10.6077 10.7637 10.7637 10.9340 10.9340 11.4546 11.4546 11.9503 11.9503 12.0947 12.0947 12.1690 12.1690 12.3084 12.3084 12.5907 12.5907 12.7179 12.7179 13.0426 13.0426 13.4359 13.4359 13.5448 13.5448 13.8259 13.8259 15.0929 15.0929 15.2022 15.2022 15.3045 15.3045 15.5636 15.5636 16.0600 16.0600 16.1708 16.1708 16.5022 16.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 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 13.6394 ev ! total energy = -910.28719809 Ry Harris-Foulkes estimate = -910.28719810 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.60434660 Ry hartree contribution = 151.15089217 Ry xc contribution = -262.62080516 Ry ewald contribution = -661.21259807 Ry smearing contrib. (-TS) = -0.00034044 Ry convergence has been achieved in 14 iterations Writing output data file ScInPt.save init_run : 12.87s CPU 34.60s WALL ( 1 calls) electrons : 520.26s CPU 531.04s WALL ( 1 calls) Called by init_run: wfcinit : 9.33s CPU 12.44s WALL ( 1 calls) potinit : 0.57s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 456.11s CPU 463.50s WALL ( 15 calls) sum_band : 48.60s CPU 49.54s WALL ( 15 calls) v_of_rho : 0.27s CPU 1.32s WALL ( 15 calls) v_h : 0.02s CPU 0.05s WALL ( 15 calls) v_xc : 0.25s CPU 0.80s WALL ( 15 calls) newd : 15.35s CPU 15.84s WALL ( 15 calls) mix_rho : 0.61s CPU 1.78s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.57s WALL ( 620 calls) cegterg : 445.18s CPU 452.44s WALL ( 300 calls) Called by sum_band: sum_band:bec : 6.40s CPU 6.50s WALL ( 300 calls) addusdens : 6.45s CPU 6.54s WALL ( 15 calls) Called by *egterg: h_psi : 171.10s CPU 173.46s WALL ( 1529 calls) s_psi : 28.60s CPU 28.85s WALL ( 1529 calls) g_psi : 0.27s CPU 0.27s WALL ( 1209 calls) cdiaghg : 183.46s CPU 187.03s WALL ( 1489 calls) cegterg:over : 30.50s CPU 30.26s WALL ( 1209 calls) cegterg:upda : 9.87s CPU 9.99s WALL ( 1209 calls) cegterg:last : 4.42s CPU 4.44s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 120.20s CPU 121.23s WALL ( 1529 calls) h_psi:vnl : 50.60s CPU 51.83s WALL ( 1529 calls) add_vuspsi : 21.41s CPU 22.19s WALL ( 1529 calls) General routines calbec : 39.44s CPU 39.83s WALL ( 1829 calls) fft : 0.90s CPU 1.86s WALL ( 459 calls) ffts : 0.07s CPU 0.13s WALL ( 120 calls) fftw : 134.38s CPU 134.52s WALL ( 470604 calls) interpolate : 0.42s CPU 0.50s WALL ( 120 calls) Parallel routines fft_scatter : 81.20s CPU 81.24s WALL ( 471183 calls) PWSCF : 9m 5.19s CPU 10m32.20s WALL This run was terminated on: 19:23:43 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=