Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:16:24 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 174 65 18 12702 2867 418 Max 175 66 19 12709 2894 423 Sum 6299 2341 653 457447 103631 15139 bravais-lattice index = 14 lattice parameter (alat) = 8.8681 a.u. unit-cell volume = 1053.2913 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.868068 celldm(2)= 1.155394 celldm(3)= 1.307168 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.155394 0.000000 ) a(3) = ( 0.000000 0.000000 1.307168 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.865506 -0.000000 ) b(3) = ( 0.000000 0.000000 0.765013 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Be 4.00 9.01220 Be( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6535838 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5776970 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5776970 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6535838 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6535838 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5776970 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5776970 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6535838 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1912532), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3825064), wk = 0.0100000 k( 4) = ( 0.0000000 0.1731011 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1731011 0.1912532), wk = 0.0400000 k( 6) = ( 0.0000000 0.1731011 -0.3825064), wk = 0.0200000 k( 7) = ( 0.0000000 0.3462022 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3462022 0.1912532), wk = 0.0400000 k( 9) = ( 0.0000000 0.3462022 -0.3825064), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1912532), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3825064), wk = 0.0200000 k( 13) = ( 0.2000000 0.1731011 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1731011 0.1912532), wk = 0.0800000 k( 15) = ( 0.2000000 0.1731011 -0.3825064), wk = 0.0400000 k( 16) = ( 0.2000000 0.3462022 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3462022 0.1912532), wk = 0.0800000 k( 18) = ( 0.2000000 0.3462022 -0.3825064), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1912532), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3825064), wk = 0.0200000 k( 22) = ( 0.4000000 0.1731011 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1731011 0.1912532), wk = 0.0800000 k( 24) = ( 0.4000000 0.1731011 -0.3825064), wk = 0.0400000 k( 25) = ( 0.4000000 0.3462022 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3462022 0.1912532), wk = 0.0800000 k( 27) = ( 0.4000000 0.3462022 -0.3825064), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 457447 G-vectors FFT dimensions: ( 90, 100, 120) Smooth grid: 103631 G-vectors FFT dimensions: ( 54, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 732, 86) NL pseudopotentials 1.56 Mb ( 366, 280) Each V/rho on FFT grid 0.55 Mb ( 36000) Each G-vector array 0.10 Mb ( 12709) G-vector shells 0.05 Mb ( 6366) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.84 Mb ( 732, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.73 Mb ( 280, 2, 86) Arrays for rho mixing 4.39 Mb ( 36000, 8) Initial potential from superposition of free atoms starting charge 71.99679, renormalised to 72.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -266.97223077 Ry Harris-Foulkes estimate = -268.72803001 Ry estimated scf accuracy < 2.76123931 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.7 secs total energy = -267.65590537 Ry Harris-Foulkes estimate = -268.10322986 Ry estimated scf accuracy < 0.82462948 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.2 total cpu time spent up to now is 43.1 secs total energy = -267.84792997 Ry Harris-Foulkes estimate = -267.85859162 Ry estimated scf accuracy < 0.02656737 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 4.4 negative rho (up, down): 4.913E-06 0.000E+00 total cpu time spent up to now is 57.2 secs total energy = -267.85316423 Ry Harris-Foulkes estimate = -267.85742613 Ry estimated scf accuracy < 0.00817117 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 3.4 negative rho (up, down): 2.666E-05 0.000E+00 total cpu time spent up to now is 69.1 secs total energy = -267.85546981 Ry Harris-Foulkes estimate = -267.85589485 Ry estimated scf accuracy < 0.00113931 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.6 negative rho (up, down): 3.278E-05 0.000E+00 total cpu time spent up to now is 80.0 secs total energy = -267.85570118 Ry Harris-Foulkes estimate = -267.85571278 Ry estimated scf accuracy < 0.00002754 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 3.4 negative rho (up, down): 3.552E-05 0.000E+00 total cpu time spent up to now is 92.8 secs total energy = -267.85571367 Ry Harris-Foulkes estimate = -267.85571587 Ry estimated scf accuracy < 0.00000640 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-09, avg # of iterations = 2.0 negative rho (up, down): 3.608E-05 0.000E+00 total cpu time spent up to now is 103.7 secs total energy = -267.85571522 Ry Harris-Foulkes estimate = -267.85571524 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 3.1 negative rho (up, down): 3.627E-05 0.000E+00 total cpu time spent up to now is 116.1 secs total energy = -267.85571529 Ry Harris-Foulkes estimate = -267.85571531 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-11, avg # of iterations = 2.4 negative rho (up, down): 3.630E-05 0.000E+00 total cpu time spent up to now is 127.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12985 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4568 -92.4568 -8.0277 -8.0277 -7.1214 -7.1214 -4.9132 -4.9132 -4.5105 -4.5105 -4.3252 -4.3252 -3.5280 -3.5280 -3.4987 -3.4987 -3.4677 -3.4677 -0.9963 -0.9963 -0.4980 -0.4980 -0.4048 -0.4048 0.3627 0.3627 0.6776 0.6776 0.8610 0.8610 1.0950 1.0950 2.0096 2.0096 2.3388 2.3388 2.3498 2.3498 2.4072 2.4072 3.1316 3.1316 3.5668 3.5668 3.9863 3.9863 4.2684 4.2684 4.3751 4.3751 4.6468 4.6468 5.9552 5.9552 5.9564 5.9564 6.7943 6.7943 7.2376 7.2376 7.2526 7.2526 7.4991 7.4991 7.5172 7.5172 8.6029 8.6029 10.0464 10.0464 10.6296 10.6296 11.3869 11.3869 11.5384 11.5384 12.5476 12.5476 12.6081 12.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1913 ( 12957 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.9171 -7.9171 -7.2823 -7.2823 -4.8650 -4.8650 -4.5783 -4.5783 -4.2195 -4.2195 -3.6378 -3.6378 -3.5015 -3.5015 -3.4576 -3.4576 -0.9959 -0.9959 -0.6530 -0.6530 0.0618 0.0618 0.4317 0.4317 0.6394 0.6394 0.8932 0.8932 1.0293 1.0293 2.0033 2.0033 2.2295 2.2295 2.2719 2.2719 2.2800 2.2800 2.7587 2.7587 3.9171 3.9171 4.0965 4.0965 4.3436 4.3436 4.5784 4.5784 4.7490 4.7490 5.6894 5.6894 6.1112 6.1112 6.4296 6.4296 7.2457 7.2457 7.2716 7.2716 7.5064 7.5064 7.5204 7.5204 9.0516 9.0516 10.2063 10.2063 10.2923 10.2923 10.4437 10.4437 11.5222 11.5222 11.6940 11.6940 12.5606 12.5606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0000-0.3825 ( 12982 PWs) bands (ev): -92.4579 -92.4579 -92.4579 -92.4579 -92.4569 -92.4569 -92.4569 -92.4569 -7.6240 -7.6240 -7.6240 -7.6240 -4.7309 -4.7309 -4.7309 -4.7309 -3.9451 -3.9451 -3.9451 -3.9451 -3.4605 -3.4605 -3.4605 -3.4605 -0.8998 -0.8998 -0.8998 -0.8998 0.5237 0.5237 0.5237 0.5237 0.9542 0.9542 0.9542 0.9542 1.3082 1.3082 1.3082 1.3082 2.0892 2.0892 2.0892 2.0892 2.2100 2.2100 2.2100 2.2100 4.4266 4.4266 4.4266 4.4266 4.5349 4.5349 4.5349 4.5349 5.3557 5.3557 5.3557 5.3557 5.9710 5.9710 5.9710 5.9710 7.2645 7.2645 7.2645 7.2645 7.5230 7.5230 7.5230 7.5230 9.6761 9.6761 9.6761 9.6761 10.2532 10.2532 10.2532 10.2532 10.8102 10.8102 10.8102 10.8102 15.0074 15.0075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1731-0.0000 ( 13019 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.8892 -7.8892 -7.0183 -7.0183 -5.6945 -5.6945 -5.0432 -5.0432 -3.7974 -3.7974 -3.5170 -3.5170 -3.2093 -3.2093 -3.0377 -3.0377 -0.9050 -0.9050 -0.3707 -0.3707 -0.2378 -0.2378 -0.1873 -0.1873 0.3850 0.3850 1.0851 1.0851 1.3433 1.3433 1.8925 1.8925 2.1230 2.1230 2.1471 2.1471 3.2017 3.2017 3.4357 3.4357 3.7926 3.7926 3.9312 3.9312 4.0979 4.0979 4.5324 4.5324 4.8071 4.8071 5.6062 5.6062 6.2113 6.2113 6.5921 6.5921 6.6336 6.6336 6.6833 6.6833 7.1913 7.1913 7.2083 7.2083 7.7811 7.7811 10.3177 10.3177 11.2382 11.2382 11.5386 11.5386 11.7301 11.7301 12.2138 12.2138 13.5034 13.5034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1731 0.1913 ( 12964 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.7806 -7.7806 -7.1677 -7.1677 -5.6214 -5.6214 -5.1583 -5.1583 -3.7471 -3.7471 -3.5400 -3.5400 -3.1816 -3.1816 -3.0689 -3.0689 -0.8930 -0.8930 -0.5238 -0.5238 -0.1158 -0.1158 0.2426 0.2426 0.2957 0.2957 1.0570 1.0570 1.2046 1.2046 1.9224 1.9224 2.0156 2.0156 2.5297 2.5297 3.1764 3.1764 3.2295 3.2295 3.3617 3.3617 3.9239 3.9239 4.0267 4.0267 4.7606 4.7606 5.0963 5.0963 5.3298 5.3298 6.3700 6.3700 6.4800 6.4800 6.6227 6.6227 6.7222 6.7222 7.1933 7.1933 7.2034 7.2034 8.2191 8.2191 10.0123 10.0123 10.5246 10.5246 11.0672 11.0672 11.5946 11.5946 12.5648 12.5648 12.6647 12.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1731-0.3825 ( 12964 PWs) bands (ev): -92.4579 -92.4579 -92.4579 -92.4579 -92.4569 -92.4569 -92.4569 -92.4569 -7.4947 -7.4947 -7.4947 -7.4947 -5.4093 -5.4093 -5.4092 -5.4092 -3.6310 -3.6310 -3.6308 -3.6308 -3.1254 -3.1254 -3.1250 -3.1250 -0.7775 -0.7775 -0.7774 -0.7774 0.0949 0.0949 0.0955 0.0955 0.9903 0.9903 0.9904 0.9904 1.5241 1.5241 1.5242 1.5242 1.9783 1.9783 1.9783 1.9783 3.2436 3.2436 3.2438 3.2438 3.7679 3.7679 3.7682 3.7682 4.0142 4.0142 4.0147 4.0147 5.6449 5.6449 5.6452 5.6452 6.3309 6.3309 6.3316 6.3316 6.6820 6.6820 6.6825 6.6825 7.2043 7.2043 7.2046 7.2046 9.3438 9.3438 9.3440 9.3440 9.7869 9.7869 9.7869 9.7869 12.0451 12.0451 12.0453 12.0453 14.5170 14.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3462-0.0000 ( 12952 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.4879 -7.4879 -6.9707 -6.9707 -6.2657 -6.2657 -5.8102 -5.8102 -3.3975 -3.3975 -3.2503 -3.2503 -3.0277 -3.0277 -2.9736 -2.9736 -0.6686 -0.6686 -0.2337 -0.2337 -0.1139 -0.1139 0.2588 0.2588 0.4705 0.4705 0.7724 0.7724 1.0691 1.0691 1.1672 1.1672 2.0098 2.0098 2.5187 2.5187 3.5030 3.5030 3.5949 3.5949 4.2062 4.2062 4.7338 4.7338 4.7726 4.7726 4.8381 4.8381 5.1947 5.1947 5.2840 5.2840 5.3274 5.3274 5.4490 5.4490 6.1371 6.1371 6.3057 6.3057 6.3315 6.3315 6.3668 6.3668 8.0330 8.0330 9.3402 9.3402 11.8367 11.8367 11.9477 11.9477 12.1036 12.1036 12.5952 12.5952 13.3803 13.3803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3462 0.1913 ( 12963 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.3902 -7.3902 -6.9835 -6.9835 -6.3103 -6.3103 -5.9456 -5.9456 -3.3654 -3.3654 -3.2570 -3.2570 -3.0151 -3.0151 -2.9733 -2.9733 -0.6462 -0.6462 -0.2894 -0.2894 -0.1082 -0.1082 0.3529 0.3529 0.6116 0.6116 0.8600 0.8600 0.9787 0.9787 1.5484 1.5484 2.0598 2.0598 2.4338 2.4338 3.4511 3.4511 3.4742 3.4742 3.6129 3.6129 4.2026 4.2026 4.7437 4.7437 4.7855 4.7855 5.2889 5.2889 5.3104 5.3104 5.5756 5.5756 5.7860 5.7860 6.2614 6.2614 6.3155 6.3155 6.4039 6.4039 6.4093 6.4093 8.2970 8.2970 9.3059 9.3059 10.7983 10.7983 11.0028 11.0028 12.8860 12.8860 13.0626 13.0626 13.4209 13.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3462-0.3825 ( 12952 PWs) bands (ev): -92.4579 -92.4579 -92.4579 -92.4579 -92.4569 -92.4569 -92.4569 -92.4569 -7.1543 -7.1543 -7.1543 -7.1543 -6.2064 -6.2064 -6.2064 -6.2064 -3.2992 -3.2992 -3.2988 -3.2988 -2.9870 -2.9870 -2.9864 -2.9864 -0.5154 -0.5154 -0.5151 -0.5151 0.1052 0.1052 0.1060 0.1060 0.7535 0.7535 0.7538 0.7538 1.8585 1.8585 1.8586 1.8586 2.2834 2.2834 2.2834 2.2834 2.7913 2.7913 2.7913 2.7913 3.6366 3.6366 3.6367 3.6367 4.7282 4.7282 4.7285 4.7285 5.2960 5.2960 5.2965 5.2965 6.1267 6.1267 6.1268 6.1268 6.2600 6.2600 6.2604 6.2604 6.5846 6.5846 6.5851 6.5851 8.9140 8.9140 8.9141 8.9141 9.9840 9.9840 9.9841 9.9841 13.1841 13.1841 13.1842 13.1842 14.5244 14.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12975 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4568 -92.4568 -7.8482 -7.8482 -6.9698 -6.9698 -5.2029 -5.2029 -4.7146 -4.7146 -4.1802 -4.1802 -4.1550 -4.1550 -3.5303 -3.5303 -3.4532 -3.4532 -0.5981 -0.5981 -0.1970 -0.1970 -0.1554 -0.1554 0.0007 0.0007 0.1104 0.1104 0.5608 0.5608 0.6874 0.6874 2.7538 2.7538 2.7973 2.7973 2.9547 2.9547 3.3400 3.3400 3.5144 3.5144 3.7356 3.7356 3.7918 3.7918 4.3048 4.3048 4.4871 4.4871 4.8463 4.8463 5.6241 5.6241 6.1886 6.1886 6.4121 6.4121 6.5270 6.5270 6.7397 6.7397 6.7953 6.7953 6.9629 6.9629 8.9718 8.9718 10.1901 10.1901 10.6266 10.6266 11.5268 11.5268 12.2921 12.2921 12.3866 12.3866 12.8361 12.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1913 ( 12976 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.7397 -7.7397 -7.1231 -7.1231 -5.1461 -5.1461 -4.7987 -4.7987 -4.0827 -4.0827 -4.0714 -4.0714 -3.6290 -3.6290 -3.5683 -3.5683 -0.5398 -0.5398 -0.1102 -0.1102 -0.0693 -0.0693 0.0666 0.0666 0.3145 0.3145 0.3840 0.3840 0.5492 0.5492 2.7492 2.7492 2.8237 2.8237 3.0122 3.0122 3.2099 3.2099 3.4043 3.4043 3.5828 3.5828 4.2629 4.2629 4.5322 4.5322 4.5506 4.5506 4.7805 4.7805 5.3234 5.3234 6.1354 6.1354 6.2552 6.2552 6.5771 6.5771 6.7749 6.7749 6.7946 6.7946 6.9401 6.9401 9.1412 9.1412 10.0430 10.0430 10.3513 10.3513 11.2456 11.2456 11.3332 11.3332 11.9136 11.9136 12.6709 12.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.3825 ( 12972 PWs) bands (ev): -92.4578 -92.4578 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.4534 -7.4534 -7.4534 -7.4534 -4.9851 -4.9851 -4.9851 -4.9851 -3.8580 -3.8580 -3.8580 -3.8580 -3.8346 -3.8346 -3.8346 -3.8346 -0.3384 -0.3384 -0.3384 -0.3384 0.0787 0.0787 0.0787 0.0787 0.2705 0.2705 0.2705 0.2705 1.5171 1.5171 1.5171 1.5171 2.9651 2.9651 2.9651 2.9651 3.1899 3.1899 3.1899 3.1899 4.2835 4.2835 4.2835 4.2835 4.6334 4.6334 4.6334 4.6334 5.4386 5.4386 5.4386 5.4386 5.5833 5.5833 5.5833 5.5833 6.6830 6.6830 6.6830 6.6830 6.8735 6.8735 6.8735 6.8735 9.8368 9.8368 9.8368 9.8368 10.3312 10.3312 10.3312 10.3312 10.8283 10.8283 10.8283 10.8283 14.8352 14.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1731-0.0000 ( 12967 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.7117 -7.7117 -6.8717 -6.8717 -5.6000 -5.6000 -5.0249 -5.0249 -4.6009 -4.6009 -3.8041 -3.8041 -3.4268 -3.4268 -3.1930 -3.1930 -0.7925 -0.7925 -0.1703 -0.1703 -0.0312 -0.0312 0.0875 0.0875 0.6920 0.6920 0.9508 0.9508 1.5735 1.5735 1.9481 1.9481 2.2649 2.2649 2.5464 2.5464 3.3817 3.3817 3.5651 3.5651 3.9649 3.9649 4.0274 4.0274 4.2978 4.2978 4.5304 4.5304 5.1866 5.1866 5.3339 5.3339 5.8694 5.8694 5.9321 5.9321 6.1811 6.1811 6.5307 6.5307 6.5470 6.5470 6.7986 6.7986 8.7905 8.7905 10.4968 10.4968 10.9131 10.9131 11.6768 11.6768 11.9895 11.9895 12.6011 12.6011 13.5696 13.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1731 0.1913 ( 12966 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.6054 -7.6054 -7.0127 -7.0127 -5.5391 -5.5391 -5.1285 -5.1285 -4.5010 -4.5010 -3.9402 -3.9402 -3.3836 -3.3836 -3.2157 -3.2157 -0.7601 -0.7601 -0.3179 -0.3179 0.1212 0.1212 0.4511 0.4511 0.5644 0.5644 0.9947 0.9947 1.4328 1.4328 1.9728 1.9728 2.3986 2.3986 2.6133 2.6133 3.3696 3.3696 3.6086 3.6086 3.9211 3.9211 3.9404 3.9404 4.2762 4.2762 4.4671 4.4671 4.9685 4.9685 5.5089 5.5089 5.8840 5.8840 6.0088 6.0088 6.1884 6.1884 6.2584 6.2584 6.5861 6.5861 6.7695 6.7695 8.9152 8.9152 10.3283 10.3283 10.6942 10.6942 11.0232 11.0232 11.7491 11.7491 12.5752 12.5752 12.7720 12.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1731-0.3825 ( 12960 PWs) bands (ev): -92.4579 -92.4579 -92.4579 -92.4579 -92.4569 -92.4569 -92.4569 -92.4569 -7.3270 -7.3270 -7.3270 -7.3270 -5.3533 -5.3533 -5.3532 -5.3532 -4.2383 -4.2383 -4.2382 -4.2382 -3.2895 -3.2895 -3.2892 -3.2892 -0.5952 -0.5952 -0.5949 -0.5949 0.3022 0.3022 0.3023 0.3023 1.1702 1.1702 1.1703 1.1703 1.6361 1.6361 1.6361 1.6361 2.1877 2.1877 2.1877 2.1877 3.7626 3.7626 3.7627 3.7627 3.8601 3.8601 3.8603 3.8603 4.3530 4.3530 4.3533 4.3533 5.1272 5.1272 5.1275 5.1275 5.9340 5.9340 5.9342 5.9342 6.2527 6.2527 6.2530 6.2530 6.6704 6.6704 6.6708 6.6708 9.3614 9.3614 9.3616 9.3616 10.7743 10.7743 10.7745 10.7745 11.5576 11.5576 11.5577 11.5577 14.6450 14.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3462-0.0000 ( 12966 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.3189 -7.3189 -6.8283 -6.8283 -6.0976 -6.0976 -5.6808 -5.6808 -4.3100 -4.3100 -3.7888 -3.7888 -3.5892 -3.5892 -3.2330 -3.2330 -0.1173 -0.1173 0.2232 0.2232 0.4610 0.4610 0.5370 0.5370 0.7960 0.7960 1.2576 1.2576 1.4190 1.4190 1.9104 1.9104 2.3740 2.3740 2.4596 2.4596 3.0078 3.0078 3.1854 3.1854 3.7779 3.7779 4.1897 4.1897 4.3367 4.3367 4.6188 4.6188 4.6693 4.6693 5.0487 5.0487 5.2528 5.2528 5.5744 5.5744 5.9909 5.9909 6.3290 6.3290 6.3394 6.3394 6.7051 6.7051 8.8998 8.8998 9.8163 9.8163 11.9458 11.9458 12.0461 12.0461 12.2846 12.2846 12.6259 12.6259 12.8318 12.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3462 0.1913 ( 12964 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.2245 -7.2245 -6.8408 -6.8408 -6.1402 -6.1402 -5.8070 -5.8070 -4.2219 -4.2219 -3.7705 -3.7705 -3.6523 -3.6523 -3.3151 -3.3151 -0.0824 -0.0824 0.1876 0.1876 0.5150 0.5150 0.6999 0.6999 0.9275 0.9275 1.3660 1.3660 1.7188 1.7188 1.8054 1.8054 2.3850 2.3850 2.4599 2.4599 2.9449 2.9449 3.0973 3.0973 3.6203 3.6203 4.1482 4.1482 4.2956 4.2956 4.4914 4.4914 4.5874 4.5874 5.0771 5.0771 5.2952 5.2952 5.5295 5.5295 6.0259 6.0259 6.2184 6.2184 6.2991 6.2991 6.5248 6.5248 9.0993 9.0993 9.8523 9.8523 11.1198 11.1198 11.5153 11.5153 12.4784 12.4784 12.9365 12.9365 13.4827 13.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3462-0.3825 ( 12984 PWs) bands (ev): -92.4579 -92.4579 -92.4579 -92.4579 -92.4569 -92.4569 -92.4569 -92.4569 -6.9994 -6.9994 -6.9994 -6.9994 -6.0490 -6.0490 -6.0490 -6.0490 -3.9933 -3.9933 -3.9931 -3.9931 -3.5057 -3.5057 -3.5054 -3.5054 0.0478 0.0478 0.0478 0.0478 0.5756 0.5756 0.5759 0.5759 1.4657 1.4657 1.4658 1.4658 2.0887 2.0887 2.0887 2.0887 2.4074 2.4074 2.4074 2.4074 2.8135 2.8135 2.8136 2.8136 3.2508 3.2508 3.2509 3.2509 4.3999 4.3999 4.4000 4.4000 5.3327 5.3327 5.3329 5.3329 5.4762 5.4762 5.4766 5.4766 5.9377 5.9377 5.9378 5.9378 6.1825 6.1825 6.1828 6.1828 9.5787 9.5787 9.5788 9.5788 10.8054 10.8054 10.8055 10.8055 12.9464 12.9464 12.9466 12.9466 14.0153 14.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12950 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4568 -92.4568 -7.3589 -7.3589 -6.6881 -6.6881 -5.9660 -5.9660 -5.3922 -5.3922 -4.1299 -4.1299 -3.8145 -3.8145 -3.6680 -3.6680 -3.4780 -3.4780 -1.3408 -1.3408 -0.9005 -0.9005 -0.5588 -0.5588 -0.2670 -0.2670 0.3613 0.3613 1.7265 1.7265 1.9803 1.9803 2.6054 2.6054 3.6824 3.6824 3.9873 3.9873 3.9936 3.9936 4.1306 4.1306 4.2403 4.2403 4.5094 4.5094 4.6294 4.6294 4.7625 4.7625 5.0270 5.0270 5.0777 5.0777 5.1118 5.1118 5.3588 5.3588 5.6092 5.6092 5.7096 5.7096 5.8919 5.8919 6.2193 6.2193 9.4836 9.4836 10.5773 10.5773 11.7675 11.7675 11.8350 11.8350 11.8438 11.8438 12.3150 12.3150 12.9340 12.9340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1913 ( 12971 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.2604 -7.2604 -6.7669 -6.7669 -5.9439 -5.9439 -5.5162 -5.5162 -4.0682 -4.0682 -3.7524 -3.7524 -3.7408 -3.7408 -3.5095 -3.5095 -1.2759 -1.2759 -0.8938 -0.8938 -0.7340 -0.7340 -0.4603 -0.4603 0.8327 0.8327 1.9527 1.9527 2.1489 2.1489 2.5872 2.5872 3.4695 3.4695 3.7286 3.7286 4.0363 4.0363 4.1353 4.1353 4.4095 4.4095 4.5722 4.5722 4.6413 4.6413 4.7710 4.7710 4.8970 4.8970 5.0799 5.0799 5.1104 5.1104 5.2884 5.2884 5.5436 5.5436 5.8086 5.8086 5.9957 5.9957 6.1838 6.1838 9.2173 9.2173 10.0342 10.0342 10.6568 10.6568 10.6593 10.6593 12.2444 12.2444 12.7999 12.7999 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.3825 ( 12962 PWs) bands (ev): -92.4578 -92.4578 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.0112 -7.0112 -7.0112 -7.0112 -5.7724 -5.7724 -5.7724 -5.7724 -3.9100 -3.9100 -3.9100 -3.9100 -3.6157 -3.6157 -3.6157 -3.6157 -1.0525 -1.0525 -1.0525 -1.0525 -0.7638 -0.7638 -0.7638 -0.7638 1.9407 1.9407 1.9407 1.9407 2.2229 2.2229 2.2229 2.2229 3.4646 3.4646 3.4646 3.4646 3.9726 3.9726 3.9726 3.9726 4.2127 4.2127 4.2127 4.2127 4.8238 4.8238 4.8238 4.8238 5.1500 5.1500 5.1500 5.1500 5.4766 5.4766 5.4766 5.4766 5.5850 5.5850 5.5850 5.5850 6.1047 6.1047 6.1047 6.1047 9.3826 9.3826 9.3826 9.3826 9.6726 9.6726 9.6726 9.6726 12.8249 12.8249 12.8249 12.8249 14.3463 14.3463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1731-0.0000 ( 12963 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4568 -92.4568 -7.2319 -7.2319 -6.6067 -6.6067 -5.8474 -5.8474 -5.3510 -5.3510 -4.8560 -4.8560 -4.0570 -4.0570 -4.0047 -4.0047 -3.4939 -3.4939 -0.9242 -0.9242 -0.4490 -0.4490 0.1049 0.1049 0.5225 0.5225 0.6031 0.6031 1.8417 1.8417 2.0452 2.0452 2.5990 2.5990 3.0480 3.0480 3.2396 3.2396 3.8348 3.8348 4.0428 4.0428 4.2510 4.2510 4.3723 4.3723 4.4440 4.4440 4.6575 4.6575 4.7248 4.7248 4.8090 4.8090 5.0022 5.0022 5.3307 5.3307 5.5478 5.5478 5.7289 5.7289 5.7921 5.7921 6.1937 6.1937 9.7029 9.7029 10.3731 10.3731 11.9001 11.9001 12.0479 12.0479 12.3431 12.3431 12.8307 12.8307 13.0831 13.0831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1731 0.1913 ( 12970 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -7.1366 -7.1366 -6.6747 -6.6747 -5.8361 -5.8361 -5.4625 -5.4625 -4.7597 -4.7597 -4.1959 -4.1959 -3.9338 -3.9338 -3.5678 -3.5678 -0.8875 -0.8875 -0.5127 -0.5127 0.0523 0.0523 0.4364 0.4364 0.9900 0.9900 2.0322 2.0322 2.2229 2.2229 2.5837 2.5837 3.2278 3.2278 3.4545 3.4545 3.7567 3.7567 3.8293 3.8293 4.1308 4.1308 4.3069 4.3069 4.6283 4.6283 4.6536 4.6536 4.7559 4.7559 4.7812 4.7812 4.8945 4.8945 4.9949 4.9949 5.5247 5.5247 5.6666 5.6666 5.8675 5.8675 5.9234 5.9234 9.5477 9.5477 9.9993 9.9993 10.9025 10.9025 11.7900 11.7900 12.2753 12.2753 12.9635 12.9635 13.3183 13.3183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1731-0.3825 ( 12962 PWs) bands (ev): -92.4578 -92.4578 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -6.8985 -6.8985 -6.8985 -6.8985 -5.6922 -5.6922 -5.6922 -5.6922 -4.4994 -4.4994 -4.4993 -4.4993 -3.7514 -3.7514 -3.7512 -3.7512 -0.7248 -0.7248 -0.7247 -0.7247 0.1662 0.1662 0.1662 0.1662 2.0646 2.0646 2.0646 2.0646 2.2622 2.2622 2.2623 2.2623 3.3859 3.3859 3.3863 3.3863 3.6741 3.6741 3.6744 3.6744 4.2273 4.2273 4.2279 4.2279 4.6813 4.6813 4.6816 4.6816 4.7724 4.7724 4.7725 4.7725 4.9026 4.9026 4.9038 4.9038 5.5601 5.5601 5.5607 5.5607 5.6698 5.6698 5.6700 5.6700 9.6160 9.6160 9.6161 9.6161 10.5987 10.5987 10.5987 10.5987 12.7820 12.7820 12.7822 12.7822 14.3393 14.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3462-0.0000 ( 13012 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -6.8826 -6.8826 -6.5410 -6.5410 -5.6512 -5.6512 -5.4518 -5.4518 -5.2560 -5.2560 -4.7316 -4.7316 -4.3075 -4.3075 -3.9359 -3.9359 0.2810 0.2810 0.8037 0.8037 0.9947 0.9947 1.5094 1.5094 1.6861 1.6861 1.9188 1.9188 2.0626 2.0626 2.1907 2.1907 2.6369 2.6369 2.7172 2.7172 3.0220 3.0220 3.2542 3.2542 3.3125 3.3125 3.6022 3.6022 3.8731 3.8731 4.0911 4.0911 4.7395 4.7395 4.7654 4.7654 4.8423 4.8423 5.1699 5.1699 5.3073 5.3073 5.4072 5.4072 6.3308 6.3308 6.4224 6.4224 10.2100 10.2100 11.0002 11.0002 11.6529 11.6529 12.4666 12.4666 12.8223 12.8223 12.9161 12.9161 13.1199 13.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3462 0.1913 ( 12957 PWs) bands (ev): -92.4579 -92.4579 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -6.8034 -6.8034 -6.5397 -6.5397 -5.7046 -5.7046 -5.5354 -5.5354 -5.1471 -5.1471 -4.6438 -4.6438 -4.4742 -4.4742 -4.0771 -4.0771 0.3313 0.3313 0.7077 0.7077 1.3951 1.3951 1.5097 1.5097 1.8679 1.8679 1.9790 1.9790 2.0593 2.0593 2.1962 2.1962 2.7657 2.7657 2.9153 2.9153 3.1591 3.1591 3.2988 3.2988 3.4827 3.4827 3.7900 3.7900 3.8892 3.8892 4.0542 4.0542 4.1859 4.1859 4.5922 4.5922 4.7888 4.7888 4.8859 4.8859 5.2670 5.2670 5.3514 5.3514 5.8475 5.8475 6.0588 6.0588 10.2086 10.2086 10.9271 10.9271 11.6873 11.6873 12.2063 12.2063 12.6707 12.6707 12.7694 12.7694 13.2338 13.2338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3462-0.3825 ( 12928 PWs) bands (ev): -92.4578 -92.4578 -92.4578 -92.4578 -92.4569 -92.4569 -92.4569 -92.4569 -6.6310 -6.6310 -6.6310 -6.6310 -5.6909 -5.6909 -5.6909 -5.6909 -4.8437 -4.8437 -4.8436 -4.8436 -4.3783 -4.3783 -4.3781 -4.3781 0.4992 0.4992 0.4992 0.4992 1.6658 1.6658 1.6658 1.6658 1.9877 1.9877 1.9879 1.9879 2.3684 2.3684 2.3685 2.3685 2.8706 2.8706 2.8706 2.8706 3.3095 3.3095 3.3096 3.3096 3.5691 3.5691 3.5693 3.5693 3.8952 3.8952 3.8953 3.8953 4.5388 4.5388 4.5389 4.5389 4.8549 4.8549 4.8553 4.8553 5.0217 5.0217 5.0219 5.0219 5.3128 5.3128 5.3131 5.3131 10.6514 10.6514 10.6516 10.6516 11.9205 11.9205 11.9205 11.9205 12.4433 12.4433 12.4435 12.4435 13.6358 13.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6584 ev ! total energy = -267.85571531 Ry Harris-Foulkes estimate = -267.85571531 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.77197541 Ry hartree contribution = 51.73626341 Ry xc contribution = -84.06264214 Ry ewald contribution = -174.75736106 Ry smearing contrib. (-TS) = -0.00000010 Ry convergence has been achieved in 10 iterations Writing output data file BexBCx2.save init_run : 6.61s CPU 7.05s WALL ( 1 calls) electrons : 116.87s CPU 119.25s WALL ( 1 calls) Called by init_run: wfcinit : 5.78s CPU 6.11s WALL ( 1 calls) potinit : 0.18s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 97.51s CPU 99.42s WALL ( 10 calls) sum_band : 18.00s CPU 18.10s WALL ( 10 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.28s CPU 0.28s WALL ( 11 calls) newd : 0.80s CPU 0.83s WALL ( 11 calls) mix_rho : 0.17s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.57s WALL ( 567 calls) cegterg : 93.71s CPU 94.34s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.52s WALL ( 270 calls) addusdens : 1.00s CPU 1.01s WALL ( 10 calls) Called by *egterg: h_psi : 66.06s CPU 66.57s WALL ( 1064 calls) s_psi : 5.30s CPU 5.30s WALL ( 1064 calls) g_psi : 0.16s CPU 0.19s WALL ( 767 calls) cdiaghg : 12.71s CPU 12.87s WALL ( 1037 calls) cegterg:over : 5.03s CPU 5.03s WALL ( 767 calls) cegterg:upda : 4.05s CPU 4.00s WALL ( 767 calls) cegterg:last : 1.42s CPU 1.43s WALL ( 270 calls) cdiaghg:chol : 0.78s CPU 0.76s WALL ( 1037 calls) cdiaghg:inve : 0.48s CPU 0.52s WALL ( 1037 calls) cdiaghg:para : 1.01s CPU 0.98s WALL ( 2074 calls) Called by h_psi: h_psi:vloc : 54.24s CPU 54.67s WALL ( 1064 calls) h_psi:vnl : 11.37s CPU 11.49s WALL ( 1064 calls) add_vuspsi : 5.24s CPU 5.26s WALL ( 1064 calls) General routines calbec : 8.19s CPU 8.31s WALL ( 1334 calls) fft : 0.57s CPU 0.57s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 55.87s CPU 56.55s WALL ( 322572 calls) interpolate : 0.19s CPU 0.19s WALL ( 84 calls) Parallel routines fft_scatter : 19.71s CPU 20.27s WALL ( 322981 calls) PWSCF : 2m 8.82s CPU 2m15.62s WALL This run was terminated on: 16:18:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=