Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:44 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 72 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 49 24 7 3666 1293 186 Max 50 25 8 3678 1315 198 Sum 3575 1791 505 264335 93873 14015 bravais-lattice index = 14 lattice parameter (alat) = 12.5434 a.u. unit-cell volume = 2647.5634 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 12.543434 celldm(2)= 0.874550 celldm(3)= 1.623978 celldm(4)= 0.328322 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.874550 0.000000 ) a(3) = ( 0.000000 0.533188 1.533954 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.143445 -0.397451 ) b(3) = ( 0.000000 0.000000 0.651910 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2173033), wk = 0.0555556 k( 3) = ( 0.0000000 0.2858613 -0.0993627), wk = 0.0555556 k( 4) = ( 0.0000000 0.2858613 0.1179406), wk = 0.0555556 k( 5) = ( 0.0000000 0.2858613 -0.3166660), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5717227 0.1987255), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5717227 0.4160288), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2173033), wk = 0.0555556 k( 10) = ( 0.3333333 0.2858613 -0.0993627), wk = 0.0555556 k( 11) = ( 0.3333333 0.2858613 0.1179406), wk = 0.0555556 k( 12) = ( 0.3333333 0.2858613 -0.3166660), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5717227 0.1987255), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5717227 0.4160288), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.2173033), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2858613 0.0993627), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2858613 -0.1179406), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2858613 0.3166660), wk = 0.0555556 k( 19) = ( 0.3333333 0.5717227 -0.4160288), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 264335 G-vectors FFT dimensions: ( 75, 64, 120) Smooth grid: 93873 G-vectors FFT dimensions: ( 54, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 334, 124) NL pseudopotentials 1.33 Mb ( 167, 520) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3673) G-vector shells 0.03 Mb ( 3673) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 334, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.97 Mb ( 520, 2, 124) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 103.99928, renormalised to 104.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.3 secs total energy = -349.43437192 Ry Harris-Foulkes estimate = -350.56232614 Ry estimated scf accuracy < 1.65064426 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 3.3 total cpu time spent up to now is 39.5 secs total energy = -349.73697880 Ry Harris-Foulkes estimate = -350.60419373 Ry estimated scf accuracy < 1.75025479 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 52.2 secs total energy = -350.10838848 Ry Harris-Foulkes estimate = -350.12363563 Ry estimated scf accuracy < 0.03058427 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 5.3 total cpu time spent up to now is 71.7 secs total energy = -350.11891012 Ry Harris-Foulkes estimate = -350.12646360 Ry estimated scf accuracy < 0.01534997 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.0 total cpu time spent up to now is 84.6 secs total energy = -350.12223517 Ry Harris-Foulkes estimate = -350.12322255 Ry estimated scf accuracy < 0.00220857 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 3.5 total cpu time spent up to now is 97.8 secs total energy = -350.12274220 Ry Harris-Foulkes estimate = -350.12278642 Ry estimated scf accuracy < 0.00010663 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 112.4 secs total energy = -350.12276734 Ry Harris-Foulkes estimate = -350.12279454 Ry estimated scf accuracy < 0.00006613 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 124.5 secs total energy = -350.12277919 Ry Harris-Foulkes estimate = -350.12277988 Ry estimated scf accuracy < 0.00000215 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 139.7 secs total energy = -350.12277993 Ry Harris-Foulkes estimate = -350.12277997 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 152.7 secs total energy = -350.12277995 Ry Harris-Foulkes estimate = -350.12277997 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 2.9 total cpu time spent up to now is 166.1 secs total energy = -350.12277996 Ry Harris-Foulkes estimate = -350.12277996 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 2.9 total cpu time spent up to now is 179.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11711 PWs) bands (ev): -15.0579 -15.0579 -14.9951 -14.9951 -13.5622 -13.5622 -13.5477 -13.5477 -11.9087 -11.9087 -11.7851 -11.7851 -11.4435 -11.4435 -11.4099 -11.4099 -10.5012 -10.5012 -10.4294 -10.4294 -9.9582 -9.9582 -9.9353 -9.9353 -8.1785 -8.1785 -8.0858 -8.0858 -6.1503 -6.1503 -5.8648 -5.8648 -5.8530 -5.8530 -5.7741 -5.7741 -4.8581 -4.8581 -4.7965 -4.7965 -3.1609 -3.1609 -2.9556 -2.9556 -2.9496 -2.9496 -2.9163 -2.9163 -2.4807 -2.4807 -2.2081 -2.2081 -1.9898 -1.9898 -1.7644 -1.7644 -1.3833 -1.3833 -1.2064 -1.2064 -0.9917 -0.9917 -0.9370 -0.9370 -0.8789 -0.8789 -0.8688 -0.8688 -0.6958 -0.6958 -0.3451 -0.3451 -0.2564 -0.2564 -0.0570 -0.0570 0.3737 0.3737 0.5161 0.5161 0.5659 0.5659 0.6413 0.6413 1.2422 1.2422 2.0056 2.0056 2.1569 2.1569 2.5815 2.5815 2.7096 2.7096 2.9469 2.9469 2.9860 2.9860 3.2631 3.2631 3.3344 3.3344 3.5030 3.5030 5.3372 5.3372 5.9607 5.9607 6.0293 6.0293 6.1302 6.1302 6.5943 6.5943 7.0324 7.0324 7.0563 7.0563 7.1149 7.1149 7.2347 7.2347 7.5261 7.5263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2173 ( 11718 PWs) bands (ev): -15.0428 -15.0428 -15.0114 -15.0114 -13.5576 -13.5576 -13.5504 -13.5504 -11.8818 -11.8818 -11.8206 -11.8206 -11.4306 -11.4306 -11.4145 -11.4145 -10.4832 -10.4832 -10.4473 -10.4473 -9.9540 -9.9540 -9.9425 -9.9425 -8.1548 -8.1548 -8.1085 -8.1085 -6.0953 -6.0953 -5.9565 -5.9565 -5.8255 -5.8255 -5.7717 -5.7717 -4.8320 -4.8320 -4.8036 -4.8036 -3.1143 -3.1143 -3.0040 -3.0040 -2.9626 -2.9626 -2.9600 -2.9600 -2.4575 -2.4575 -2.3369 -2.3369 -1.7958 -1.7958 -1.6068 -1.6068 -1.4514 -1.4514 -1.3156 -1.3156 -1.1118 -1.1118 -1.0749 -1.0749 -0.7593 -0.7593 -0.7489 -0.7489 -0.6246 -0.6246 -0.4504 -0.4504 -0.1346 -0.1346 -0.0869 -0.0869 0.3081 0.3081 0.4169 0.4169 0.6065 0.6065 0.6458 0.6458 1.4302 1.4302 1.7849 1.7849 2.3136 2.3136 2.5811 2.5811 2.6547 2.6547 2.8142 2.8142 3.0425 3.0425 3.2232 3.2232 3.4246 3.4246 3.5035 3.5035 5.4659 5.4659 5.7574 5.7574 6.1325 6.1325 6.2194 6.2194 6.6539 6.6539 6.8493 6.8493 7.0284 7.0284 7.0574 7.0574 7.2337 7.2337 7.3070 7.3070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2859-0.0994 ( 11761 PWs) bands (ev): -15.0342 -15.0342 -14.9808 -14.9808 -13.5678 -13.5678 -13.5498 -13.5498 -11.9688 -11.9688 -11.8438 -11.8438 -11.4359 -11.4359 -11.4059 -11.4059 -10.4891 -10.4891 -10.4216 -10.4216 -9.9614 -9.9614 -9.9328 -9.9328 -8.1864 -8.1864 -8.1030 -8.1030 -6.0728 -6.0728 -5.8468 -5.8468 -5.8068 -5.8068 -5.7171 -5.7171 -4.9001 -4.9001 -4.8190 -4.8190 -3.1042 -3.1042 -2.9200 -2.9200 -2.9125 -2.9125 -2.8858 -2.8858 -2.5469 -2.5469 -2.4155 -2.4155 -1.7229 -1.7229 -1.5642 -1.5642 -1.5395 -1.5395 -1.4401 -1.4401 -1.1497 -1.1497 -1.1028 -1.1028 -0.8657 -0.8657 -0.8302 -0.8302 -0.5169 -0.5169 -0.4792 -0.4792 -0.1041 -0.1041 0.0352 0.0352 0.4213 0.4213 0.6272 0.6272 0.6349 0.6349 0.7231 0.7231 1.1854 1.1854 1.9537 1.9537 2.4003 2.4003 2.5010 2.5010 2.5286 2.5286 2.9563 2.9563 3.0705 3.0705 3.1426 3.1426 3.3388 3.3388 3.5197 3.5197 5.3791 5.3791 5.7455 5.7455 5.7705 5.7705 5.9283 5.9283 6.5619 6.5619 6.7313 6.7313 7.0052 7.0052 7.0258 7.0258 7.1188 7.1188 7.5477 7.5477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2859 0.1179 ( 11724 PWs) bands (ev): -15.0256 -15.0256 -14.9900 -14.9900 -13.5673 -13.5673 -13.5496 -13.5496 -11.9406 -11.9406 -11.8809 -11.8809 -11.4329 -11.4329 -11.3978 -11.3978 -10.4712 -10.4712 -10.4402 -10.4402 -9.9667 -9.9667 -9.9319 -9.9319 -8.1682 -8.1682 -8.1205 -8.1205 -6.0340 -6.0340 -5.8651 -5.8651 -5.7803 -5.7803 -5.7760 -5.7760 -4.8529 -4.8529 -4.8466 -4.8466 -3.0590 -3.0590 -2.9673 -2.9673 -2.9068 -2.9068 -2.9002 -2.9002 -2.5243 -2.5243 -2.4075 -2.4075 -1.8262 -1.8262 -1.8098 -1.8098 -1.3599 -1.3599 -1.1658 -1.1658 -1.0734 -1.0734 -1.0332 -1.0332 -0.9437 -0.9437 -0.8996 -0.8996 -0.6078 -0.6078 -0.5442 -0.5442 -0.1002 -0.1002 0.0014 0.0014 0.3687 0.3687 0.5963 0.5963 0.6924 0.6924 0.7547 0.7547 1.3983 1.3983 1.6670 1.6670 2.3304 2.3304 2.5839 2.5839 2.7959 2.7959 2.8345 2.8345 3.0476 3.0476 3.2061 3.2061 3.3048 3.3048 3.4909 3.4909 5.3932 5.3932 5.6779 5.6779 5.8888 5.8888 5.9732 5.9732 6.5599 6.5599 6.7479 6.7479 6.8285 6.8285 7.0691 7.0691 7.0847 7.0847 7.2613 7.2613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2859-0.3167 ( 11757 PWs) bands (ev): -15.0169 -15.0169 -14.9991 -14.9991 -13.5759 -13.5759 -13.5400 -13.5400 -11.9423 -11.9423 -11.8778 -11.8778 -11.4498 -11.4498 -11.3836 -11.3836 -10.4735 -10.4735 -10.4372 -10.4372 -9.9808 -9.9808 -9.9176 -9.9176 -8.1620 -8.1620 -8.1263 -8.1263 -6.0134 -6.0134 -5.9146 -5.9146 -5.8252 -5.8252 -5.6963 -5.6963 -4.8929 -4.8929 -4.8099 -4.8099 -3.0589 -3.0589 -2.9810 -2.9810 -2.9332 -2.9332 -2.8975 -2.8975 -2.4572 -2.4572 -2.4378 -2.4378 -1.8787 -1.8787 -1.7564 -1.7564 -1.4269 -1.4269 -1.1755 -1.1755 -1.1027 -1.1027 -0.9716 -0.9716 -0.9253 -0.9253 -0.8443 -0.8443 -0.6661 -0.6661 -0.5050 -0.5050 -0.0541 -0.0541 -0.0151 -0.0151 0.5213 0.5213 0.5259 0.5259 0.5972 0.5972 0.7270 0.7270 1.3387 1.3387 1.7815 1.7815 2.3122 2.3122 2.5667 2.5667 2.7107 2.7107 2.7740 2.7740 3.0118 3.0118 3.2762 3.2762 3.2879 3.2879 3.6097 3.6097 5.5109 5.5109 5.5580 5.5580 5.8522 5.8522 5.9890 5.9890 6.4819 6.4819 6.7184 6.7184 6.9369 6.9369 7.0806 7.0806 7.1417 7.1417 7.2720 7.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5717 0.1987 ( 11770 PWs) bands (ev): -15.0096 -15.0096 -14.9662 -14.9662 -13.5894 -13.5894 -13.5375 -13.5375 -12.0254 -12.0254 -11.8981 -11.8981 -11.4626 -11.4626 -11.3675 -11.3675 -10.4802 -10.4802 -10.4164 -10.4164 -9.9905 -9.9905 -9.9074 -9.9074 -8.1947 -8.1947 -8.1207 -8.1207 -5.9625 -5.9625 -5.8481 -5.8481 -5.7696 -5.7696 -5.6346 -5.6346 -4.9537 -4.9537 -4.8593 -4.8593 -3.0421 -3.0421 -2.9815 -2.9815 -2.8774 -2.8774 -2.8434 -2.8434 -2.5235 -2.5235 -2.4298 -2.4298 -1.9631 -1.9631 -1.7534 -1.7534 -1.2770 -1.2770 -1.2532 -1.2532 -1.0696 -1.0696 -0.9540 -0.9540 -0.9300 -0.9300 -0.9127 -0.9127 -0.7903 -0.7903 -0.5089 -0.5089 -0.2226 -0.2226 0.0967 0.0967 0.5896 0.5896 0.6643 0.6643 0.6849 0.6849 0.9834 0.9834 1.1488 1.1488 1.9066 1.9066 2.3291 2.3291 2.3528 2.3528 2.8107 2.8107 2.9341 2.9341 3.0074 3.0074 3.0487 3.0487 3.2144 3.2144 3.6719 3.6719 5.3503 5.3503 5.5460 5.5460 5.6105 5.6105 5.7473 5.7473 6.5433 6.5433 6.6052 6.6052 6.8195 6.8195 6.9359 6.9359 7.1093 7.1093 7.5278 7.5278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5717 0.4160 ( 11766 PWs) bands (ev): -14.9990 -14.9990 -14.9773 -14.9773 -13.5764 -13.5764 -13.5504 -13.5504 -11.9972 -11.9972 -11.9338 -11.9338 -11.4345 -11.4345 -11.3865 -11.3865 -10.4647 -10.4647 -10.4332 -10.4332 -9.9707 -9.9707 -9.9294 -9.9294 -8.1762 -8.1762 -8.1392 -8.1392 -5.9374 -5.9374 -5.8350 -5.8350 -5.7769 -5.7769 -5.6790 -5.6790 -4.9163 -4.9163 -4.8720 -4.8720 -3.0070 -3.0070 -2.9880 -2.9880 -2.8809 -2.8809 -2.8499 -2.8499 -2.5575 -2.5575 -2.5201 -2.5201 -1.7610 -1.7610 -1.6474 -1.6474 -1.4203 -1.4203 -1.3576 -1.3576 -1.1776 -1.1776 -1.0646 -1.0646 -0.8402 -0.8402 -0.8187 -0.8187 -0.6885 -0.6885 -0.5123 -0.5123 -0.1696 -0.1696 -0.0528 -0.0528 0.6575 0.6575 0.6712 0.6712 0.7079 0.7079 0.8582 0.8582 1.3504 1.3504 1.7136 1.7136 2.4147 2.4147 2.4577 2.4577 2.6651 2.6651 2.7055 2.7055 3.1141 3.1141 3.1751 3.1751 3.3694 3.3694 3.5723 3.5723 5.4969 5.4969 5.5531 5.5531 5.6129 5.6129 5.7403 5.7403 6.4359 6.4359 6.4474 6.4474 6.8994 6.8994 6.9776 6.9776 7.0915 7.0915 7.2231 7.2231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 11754 PWs) bands (ev): -15.0252 -15.0252 -14.9928 -14.9928 -13.6035 -13.6035 -13.5985 -13.5985 -11.8795 -11.8795 -11.8163 -11.8163 -11.3992 -11.3992 -11.3795 -11.3795 -10.4925 -10.4925 -10.4562 -10.4562 -9.9170 -9.9170 -9.9084 -9.9084 -8.2047 -8.2047 -8.1593 -8.1593 -6.0596 -6.0596 -5.9710 -5.9710 -5.7819 -5.7819 -5.7457 -5.7457 -4.8830 -4.8830 -4.8806 -4.8806 -3.1308 -3.1308 -2.9961 -2.9961 -2.9362 -2.9362 -2.9307 -2.9307 -2.6554 -2.6554 -2.5116 -2.5116 -1.6104 -1.6104 -1.5299 -1.5299 -1.2517 -1.2517 -1.2024 -1.2024 -1.1538 -1.1538 -1.0129 -1.0129 -0.6412 -0.6412 -0.5790 -0.5790 -0.4944 -0.4944 -0.3983 -0.3983 -0.1641 -0.1641 -0.0584 -0.0584 0.2271 0.2271 0.2620 0.2620 0.4984 0.4984 0.5084 0.5084 1.6230 1.6230 1.8928 1.8928 2.0419 2.0419 2.3119 2.3119 2.4733 2.4733 2.6311 2.6311 3.0937 3.0937 3.2962 3.2962 3.3825 3.3825 3.5927 3.5927 5.6095 5.6095 5.8573 5.8573 6.1139 6.1139 6.1265 6.1265 6.4625 6.4625 6.6647 6.6647 6.8730 6.8730 6.9790 6.9790 7.3213 7.3214 7.5844 7.5844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2173 ( 11741 PWs) bands (ev): -15.0171 -15.0171 -15.0009 -15.0009 -13.6030 -13.6030 -13.6003 -13.6003 -11.8592 -11.8592 -11.8269 -11.8269 -11.3987 -11.3987 -11.3880 -11.3880 -10.4852 -10.4852 -10.4669 -10.4669 -9.9143 -9.9143 -9.9098 -9.9098 -8.1938 -8.1938 -8.1711 -8.1711 -6.0114 -6.0114 -5.9498 -5.9498 -5.8123 -5.8123 -5.7792 -5.7792 -4.8975 -4.8975 -4.8829 -4.8829 -3.1223 -3.1223 -3.0591 -3.0591 -2.9438 -2.9438 -2.9289 -2.9289 -2.5374 -2.5374 -2.4477 -2.4477 -1.7254 -1.7254 -1.5731 -1.5731 -1.2828 -1.2828 -1.1682 -1.1682 -1.0171 -1.0171 -0.9085 -0.9085 -0.7896 -0.7896 -0.5999 -0.5999 -0.5421 -0.5421 -0.4820 -0.4820 -0.2119 -0.2119 -0.1447 -0.1447 0.2812 0.2812 0.3621 0.3621 0.5276 0.5276 0.5731 0.5731 1.6708 1.6708 1.8075 1.8075 2.1301 2.1301 2.2723 2.2723 2.5506 2.5506 2.6731 2.6731 3.0622 3.0622 3.1992 3.1992 3.4182 3.4182 3.5348 3.5348 5.6565 5.6565 5.7838 5.7838 6.1062 6.1062 6.1104 6.1104 6.5915 6.5915 6.7377 6.7377 6.8706 6.8706 6.9389 6.9389 7.2114 7.2114 7.3151 7.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2859-0.0994 ( 11734 PWs) bands (ev): -15.0057 -15.0057 -14.9782 -14.9782 -13.6034 -13.6034 -13.5905 -13.5905 -11.9351 -11.9351 -11.8743 -11.8743 -11.4016 -11.4016 -11.3867 -11.3867 -10.4898 -10.4898 -10.4546 -10.4546 -9.9360 -9.9360 -9.9127 -9.9127 -8.1886 -8.1886 -8.1291 -8.1291 -6.0149 -6.0149 -5.9069 -5.9069 -5.7425 -5.7425 -5.7123 -5.7123 -4.9053 -4.9053 -4.8473 -4.8473 -3.1182 -3.1182 -3.0261 -3.0261 -2.9161 -2.9161 -2.8829 -2.8829 -2.6821 -2.6821 -2.6277 -2.6277 -1.7307 -1.7307 -1.7209 -1.7209 -1.1960 -1.1960 -1.1349 -1.1349 -1.0415 -1.0415 -0.8767 -0.8767 -0.7090 -0.7090 -0.6856 -0.6856 -0.6430 -0.6430 -0.5339 -0.5339 -0.0589 -0.0589 0.0412 0.0412 0.3377 0.3377 0.4749 0.4749 0.5225 0.5225 0.5346 0.5346 1.5734 1.5734 1.8650 1.8650 2.1887 2.1887 2.2516 2.2516 2.5383 2.5383 2.8182 2.8182 3.0413 3.0413 3.1726 3.1726 3.4389 3.4389 3.5200 3.5200 5.4972 5.4972 5.6965 5.6965 5.9051 5.9051 5.9770 5.9770 6.4675 6.4675 6.7288 6.7288 6.8541 6.8541 6.9202 6.9202 7.1357 7.1357 7.4483 7.4483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2859 0.1179 ( 11729 PWs) bands (ev): -15.0011 -15.0011 -14.9827 -14.9827 -13.6038 -13.6038 -13.5916 -13.5916 -11.9160 -11.9160 -11.8835 -11.8835 -11.4111 -11.4111 -11.3855 -11.3855 -10.4834 -10.4834 -10.4644 -10.4644 -9.9330 -9.9330 -9.9147 -9.9147 -8.1832 -8.1832 -8.1340 -8.1340 -5.9600 -5.9600 -5.8907 -5.8907 -5.7950 -5.7950 -5.7274 -5.7274 -4.9123 -4.9123 -4.8502 -4.8502 -3.1489 -3.1489 -3.0885 -3.0885 -2.9332 -2.9332 -2.8771 -2.8771 -2.6156 -2.6156 -2.5231 -2.5231 -1.7767 -1.7767 -1.4951 -1.4951 -1.3706 -1.3706 -1.1729 -1.1729 -1.0130 -1.0130 -0.9337 -0.9337 -0.8209 -0.8209 -0.6835 -0.6835 -0.5916 -0.5916 -0.5440 -0.5440 -0.0878 -0.0878 -0.0137 -0.0137 0.4045 0.4045 0.4748 0.4748 0.5358 0.5358 0.6181 0.6181 1.6456 1.6456 1.7371 1.7371 2.1729 2.1729 2.3280 2.3280 2.5709 2.5709 2.8587 2.8587 2.9896 2.9896 3.1325 3.1325 3.3968 3.3968 3.5717 3.5717 5.5377 5.5377 5.7098 5.7098 5.8487 5.8487 5.9670 5.9670 6.5980 6.5980 6.7246 6.7246 6.8877 6.8877 6.9045 6.9045 7.0575 7.0575 7.2344 7.2344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2859-0.3167 ( 11742 PWs) bands (ev): -14.9967 -14.9967 -14.9872 -14.9872 -13.6075 -13.6075 -13.5878 -13.5878 -11.9151 -11.9151 -11.8853 -11.8853 -11.4175 -11.4175 -11.3779 -11.3779 -10.4828 -10.4828 -10.4649 -10.4649 -9.9389 -9.9389 -9.9090 -9.9090 -8.1828 -8.1828 -8.1356 -8.1356 -5.9731 -5.9731 -5.8698 -5.8698 -5.7777 -5.7777 -5.7511 -5.7511 -4.9125 -4.9125 -4.8534 -4.8534 -3.1528 -3.1528 -3.0521 -3.0521 -2.9164 -2.9164 -2.8810 -2.8810 -2.6135 -2.6135 -2.5662 -2.5662 -1.7611 -1.7611 -1.5735 -1.5735 -1.3700 -1.3700 -1.1621 -1.1621 -1.0130 -1.0130 -0.9442 -0.9442 -0.8190 -0.8190 -0.7211 -0.7211 -0.5281 -0.5281 -0.4337 -0.4337 -0.1101 -0.1101 -0.0951 -0.0951 0.4346 0.4346 0.4697 0.4697 0.5639 0.5639 0.6172 0.6172 1.5829 1.5829 1.7860 1.7860 2.1867 2.1867 2.3122 2.3122 2.6096 2.6096 2.8135 2.8135 2.9577 2.9577 3.2145 3.2145 3.3325 3.3325 3.5899 3.5899 5.4931 5.4931 5.7289 5.7289 5.8668 5.8668 5.9589 5.9589 6.5040 6.5040 6.7932 6.7932 6.8482 6.8482 6.9022 6.9022 7.0315 7.0315 7.3077 7.3077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5717 0.1987 ( 11746 PWs) bands (ev): -14.9855 -14.9855 -14.9633 -14.9633 -13.6064 -13.6064 -13.5802 -13.5802 -11.9885 -11.9885 -11.9295 -11.9295 -11.4198 -11.4198 -11.3785 -11.3785 -10.4871 -10.4871 -10.4558 -10.4558 -9.9596 -9.9596 -9.9138 -9.9138 -8.1549 -8.1549 -8.1179 -8.1179 -5.9624 -5.9624 -5.8450 -5.8450 -5.6928 -5.6928 -5.6907 -5.6907 -4.8984 -4.8984 -4.8372 -4.8372 -3.0881 -3.0881 -3.0785 -3.0785 -2.9086 -2.9086 -2.8862 -2.8862 -2.7749 -2.7749 -2.6771 -2.6771 -1.6875 -1.6875 -1.6358 -1.6358 -1.3429 -1.3429 -1.2375 -1.2375 -0.9806 -0.9806 -0.8767 -0.8767 -0.8361 -0.8361 -0.7785 -0.7785 -0.5772 -0.5772 -0.4761 -0.4761 -0.0931 -0.0931 0.0373 0.0373 0.4887 0.4887 0.4943 0.4943 0.6303 0.6303 0.7262 0.7262 1.5607 1.5607 1.8196 1.8196 2.1901 2.1901 2.3575 2.3575 2.6207 2.6207 2.8675 2.8675 3.0198 3.0198 3.1258 3.1258 3.2599 3.2599 3.6249 3.6249 5.3435 5.3435 5.4961 5.4961 5.8283 5.8283 5.9002 5.9002 6.5536 6.5536 6.5792 6.5792 6.7816 6.7816 6.8116 6.8116 7.0508 7.0508 7.3901 7.3901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5717 0.4160 ( 11744 PWs) bands (ev): -14.9800 -14.9800 -14.9688 -14.9688 -13.6007 -13.6007 -13.5876 -13.5876 -11.9696 -11.9696 -11.9391 -11.9391 -11.4142 -11.4142 -11.3923 -11.3923 -10.4808 -10.4808 -10.4649 -10.4649 -9.9477 -9.9477 -9.9247 -9.9247 -8.1452 -8.1452 -8.1268 -8.1268 -5.9125 -5.9125 -5.8114 -5.8114 -5.7645 -5.7645 -5.7000 -5.7000 -4.8878 -4.8878 -4.8557 -4.8557 -3.1650 -3.1650 -3.1348 -3.1348 -2.8919 -2.8919 -2.8810 -2.8810 -2.6705 -2.6705 -2.5829 -2.5829 -1.7624 -1.7624 -1.6678 -1.6678 -1.2552 -1.2552 -1.1246 -1.1246 -1.0099 -1.0099 -0.9479 -0.9479 -0.8131 -0.8131 -0.7405 -0.7405 -0.6689 -0.6689 -0.5613 -0.5613 -0.1281 -0.1281 -0.0769 -0.0769 0.4994 0.4994 0.5325 0.5325 0.7325 0.7325 0.7990 0.7990 1.5816 1.5816 1.7149 1.7149 2.2347 2.2347 2.3315 2.3315 2.6691 2.6691 2.8087 2.8087 3.0371 3.0371 3.1285 3.1285 3.3723 3.3723 3.5618 3.5618 5.4310 5.4310 5.5143 5.5143 5.7738 5.7738 5.8173 5.8173 6.5489 6.5489 6.5890 6.5890 6.8158 6.8158 6.8390 6.8390 7.0277 7.0277 7.2179 7.2179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2173 ( 11741 PWs) bands (ev): -15.0171 -15.0171 -15.0009 -15.0009 -13.6030 -13.6030 -13.6003 -13.6003 -11.8592 -11.8592 -11.8269 -11.8269 -11.3987 -11.3987 -11.3880 -11.3880 -10.4852 -10.4852 -10.4669 -10.4669 -9.9143 -9.9143 -9.9098 -9.9098 -8.1938 -8.1938 -8.1711 -8.1711 -6.0113 -6.0113 -5.9499 -5.9499 -5.8122 -5.8122 -5.7793 -5.7793 -4.8975 -4.8975 -4.8830 -4.8830 -3.1223 -3.1223 -3.0591 -3.0591 -2.9439 -2.9439 -2.9288 -2.9288 -2.5374 -2.5374 -2.4477 -2.4477 -1.7254 -1.7254 -1.5730 -1.5730 -1.2828 -1.2828 -1.1681 -1.1681 -1.0172 -1.0172 -0.9086 -0.9086 -0.7896 -0.7896 -0.5999 -0.5999 -0.5420 -0.5420 -0.4821 -0.4821 -0.2119 -0.2119 -0.1448 -0.1448 0.2812 0.2812 0.3621 0.3621 0.5277 0.5277 0.5731 0.5731 1.6708 1.6708 1.8075 1.8075 2.1301 2.1301 2.2723 2.2723 2.5506 2.5506 2.6732 2.6732 3.0622 3.0622 3.1992 3.1992 3.4182 3.4182 3.5348 3.5348 5.6565 5.6565 5.7838 5.7838 6.1062 6.1062 6.1104 6.1104 6.5915 6.5915 6.7377 6.7377 6.8706 6.8706 6.9389 6.9389 7.2114 7.2114 7.3152 7.3152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2859 0.0994 ( 11734 PWs) bands (ev): -15.0057 -15.0057 -14.9782 -14.9782 -13.6033 -13.6033 -13.5905 -13.5905 -11.9350 -11.9350 -11.8743 -11.8743 -11.4016 -11.4016 -11.3867 -11.3867 -10.4898 -10.4898 -10.4546 -10.4546 -9.9360 -9.9360 -9.9127 -9.9127 -8.1885 -8.1885 -8.1291 -8.1291 -6.0149 -6.0149 -5.9069 -5.9069 -5.7425 -5.7425 -5.7123 -5.7123 -4.9052 -4.9052 -4.8474 -4.8474 -3.1183 -3.1183 -3.0261 -3.0261 -2.9162 -2.9162 -2.8829 -2.8829 -2.6821 -2.6821 -2.6277 -2.6277 -1.7307 -1.7307 -1.7208 -1.7208 -1.1961 -1.1961 -1.1349 -1.1349 -1.0414 -1.0414 -0.8768 -0.8768 -0.7090 -0.7090 -0.6856 -0.6856 -0.6430 -0.6430 -0.5339 -0.5339 -0.0589 -0.0589 0.0412 0.0412 0.3377 0.3377 0.4749 0.4749 0.5225 0.5225 0.5346 0.5346 1.5734 1.5734 1.8650 1.8650 2.1887 2.1887 2.2516 2.2516 2.5383 2.5383 2.8183 2.8183 3.0413 3.0413 3.1725 3.1725 3.4389 3.4389 3.5200 3.5200 5.4972 5.4972 5.6965 5.6965 5.9051 5.9051 5.9770 5.9770 6.4676 6.4676 6.7288 6.7288 6.8541 6.8541 6.9202 6.9202 7.1357 7.1357 7.4483 7.4483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2859-0.1179 ( 11729 PWs) bands (ev): -15.0011 -15.0011 -14.9827 -14.9827 -13.6037 -13.6037 -13.5917 -13.5917 -11.9160 -11.9160 -11.8835 -11.8835 -11.4111 -11.4111 -11.3855 -11.3855 -10.4834 -10.4834 -10.4644 -10.4644 -9.9330 -9.9330 -9.9147 -9.9147 -8.1832 -8.1832 -8.1341 -8.1341 -5.9600 -5.9600 -5.8907 -5.8907 -5.7949 -5.7949 -5.7275 -5.7275 -4.9122 -4.9122 -4.8503 -4.8503 -3.1489 -3.1489 -3.0885 -3.0885 -2.9333 -2.9333 -2.8770 -2.8770 -2.6156 -2.6156 -2.5231 -2.5231 -1.7766 -1.7766 -1.4951 -1.4951 -1.3706 -1.3706 -1.1729 -1.1729 -1.0131 -1.0131 -0.9337 -0.9337 -0.8209 -0.8209 -0.6834 -0.6834 -0.5915 -0.5915 -0.5440 -0.5440 -0.0878 -0.0878 -0.0137 -0.0137 0.4045 0.4045 0.4748 0.4748 0.5359 0.5359 0.6181 0.6181 1.6456 1.6456 1.7371 1.7371 2.1729 2.1729 2.3280 2.3280 2.5709 2.5709 2.8587 2.8587 2.9896 2.9896 3.1325 3.1325 3.3968 3.3968 3.5717 3.5717 5.5377 5.5377 5.7098 5.7098 5.8487 5.8487 5.9670 5.9670 6.5980 6.5980 6.7245 6.7245 6.8878 6.8878 6.9044 6.9044 7.0574 7.0574 7.2345 7.2345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2859 0.3167 ( 11742 PWs) bands (ev): -14.9967 -14.9967 -14.9872 -14.9872 -13.6074 -13.6074 -13.5878 -13.5878 -11.9151 -11.9151 -11.8852 -11.8852 -11.4175 -11.4175 -11.3778 -11.3778 -10.4828 -10.4828 -10.4648 -10.4648 -9.9388 -9.9388 -9.9090 -9.9090 -8.1827 -8.1827 -8.1356 -8.1356 -5.9732 -5.9732 -5.8697 -5.8697 -5.7777 -5.7777 -5.7511 -5.7511 -4.9124 -4.9124 -4.8535 -4.8535 -3.1529 -3.1529 -3.0520 -3.0520 -2.9165 -2.9165 -2.8809 -2.8809 -2.6136 -2.6136 -2.5662 -2.5662 -1.7611 -1.7611 -1.5735 -1.5735 -1.3700 -1.3700 -1.1621 -1.1621 -1.0130 -1.0130 -0.9443 -0.9443 -0.8190 -0.8190 -0.7211 -0.7211 -0.5281 -0.5281 -0.4336 -0.4336 -0.1102 -0.1102 -0.0950 -0.0950 0.4347 0.4347 0.4697 0.4697 0.5639 0.5639 0.6173 0.6173 1.5829 1.5829 1.7860 1.7860 2.1867 2.1867 2.3122 2.3122 2.6095 2.6095 2.8135 2.8135 2.9577 2.9577 3.2144 3.2144 3.3325 3.3325 3.5899 3.5899 5.4931 5.4931 5.7289 5.7289 5.8668 5.8668 5.9589 5.9589 6.5041 6.5041 6.7931 6.7931 6.8482 6.8482 6.9022 6.9022 7.0315 7.0315 7.3077 7.3077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5717-0.4160 ( 11744 PWs) bands (ev): -14.9800 -14.9800 -14.9688 -14.9688 -13.6007 -13.6007 -13.5876 -13.5876 -11.9696 -11.9696 -11.9392 -11.9392 -11.4142 -11.4142 -11.3923 -11.3923 -10.4808 -10.4808 -10.4649 -10.4649 -9.9477 -9.9477 -9.9247 -9.9247 -8.1452 -8.1452 -8.1268 -8.1268 -5.9125 -5.9125 -5.8114 -5.8114 -5.7644 -5.7644 -5.7001 -5.7001 -4.8878 -4.8878 -4.8558 -4.8558 -3.1649 -3.1649 -3.1349 -3.1349 -2.8920 -2.8920 -2.8809 -2.8809 -2.6704 -2.6704 -2.5830 -2.5830 -1.7624 -1.7624 -1.6677 -1.6677 -1.2552 -1.2552 -1.1246 -1.1246 -1.0098 -1.0098 -0.9480 -0.9480 -0.8132 -0.8132 -0.7404 -0.7404 -0.6689 -0.6689 -0.5613 -0.5613 -0.1281 -0.1281 -0.0770 -0.0770 0.4994 0.4994 0.5325 0.5325 0.7325 0.7325 0.7990 0.7990 1.5816 1.5816 1.7149 1.7149 2.2347 2.2347 2.3315 2.3315 2.6691 2.6691 2.8087 2.8087 3.0370 3.0370 3.1286 3.1286 3.3723 3.3723 3.5618 3.5618 5.4310 5.4310 5.5143 5.5143 5.7738 5.7738 5.8173 5.8173 6.5489 6.5489 6.5890 6.5890 6.8159 6.8159 6.8390 6.8390 7.0277 7.0277 7.2179 7.2179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.7746 ev ! total energy = -350.12277996 Ry Harris-Foulkes estimate = -350.12277996 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.88616082 Ry hartree contribution = 98.32000468 Ry xc contribution = -97.59425972 Ry ewald contribution = -233.96236411 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file C2S3.save init_run : 5.22s CPU 5.48s WALL ( 1 calls) electrons : 169.68s CPU 171.96s WALL ( 1 calls) Called by init_run: wfcinit : 4.67s CPU 4.85s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 145.70s CPU 147.02s WALL ( 12 calls) sum_band : 21.59s CPU 22.14s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.12s WALL ( 13 calls) newd : 2.19s CPU 2.61s WALL ( 13 calls) mix_rho : 0.10s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.31s WALL ( 475 calls) cegterg : 139.80s CPU 140.97s WALL ( 228 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.56s WALL ( 228 calls) addusdens : 0.73s CPU 1.08s WALL ( 12 calls) Called by *egterg: h_psi : 91.51s CPU 92.64s WALL ( 930 calls) s_psi : 12.29s CPU 12.27s WALL ( 930 calls) g_psi : 0.08s CPU 0.10s WALL ( 683 calls) cdiaghg : 27.14s CPU 27.29s WALL ( 911 calls) cegterg:over : 5.46s CPU 5.44s WALL ( 683 calls) cegterg:upda : 3.30s CPU 3.30s WALL ( 683 calls) cegterg:last : 1.40s CPU 1.36s WALL ( 228 calls) cdiaghg:chol : 1.17s CPU 1.21s WALL ( 911 calls) cdiaghg:inve : 0.79s CPU 0.86s WALL ( 911 calls) cdiaghg:para : 1.94s CPU 1.92s WALL ( 1822 calls) Called by h_psi: h_psi:vloc : 70.90s CPU 72.02s WALL ( 930 calls) h_psi:vnl : 20.43s CPU 20.47s WALL ( 930 calls) add_vuspsi : 10.70s CPU 10.71s WALL ( 930 calls) General routines calbec : 13.26s CPU 13.25s WALL ( 1158 calls) fft : 0.35s CPU 0.36s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 80.58s CPU 81.71s WALL ( 374336 calls) interpolate : 0.13s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 48.74s CPU 49.94s WALL ( 374823 calls) PWSCF : 3m 2.46s CPU 3m 8.19s WALL This run was terminated on: 4:27:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=