Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 260 128 34 20606 7165 998 Max 262 129 35 20609 7203 1005 Sum 9371 4641 1255 741829 258667 36053 bravais-lattice index = 14 lattice parameter (alat) = 12.4231 a.u. unit-cell volume = 2675.9432 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.423059 celldm(2)= 1.181320 celldm(3)= 1.181472 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 1.181320 0.000000 ) a(3) = ( 0.000000 0.000000 1.181472 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.846510 -0.000000 ) b(3) = ( 0.000000 0.000000 0.846401 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) V 13.00 50.94150 V( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( -0.5907362 ) 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 ) ( 0.5906602 ) ( 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 ) ( 0.5906602 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5907362 ) 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 ) ( 0.5907362 ) 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 ) ( 0.5906602 ) ( 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 ) ( 0.5906602 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5907362 ) 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= 12 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 0.2821338), wk = 0.0555556 k( 3) = ( 0.0000000 0.2821701 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2821701 0.2821338), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2821338), wk = 0.1111111 k( 7) = ( 0.2500000 0.2821701 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2821701 0.2821338), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2821338), wk = 0.0555556 k( 11) = ( -0.5000000 0.2821701 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2821701 0.2821338), wk = 0.1111111 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 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 741829 G-vectors FFT dimensions: ( 108, 120, 120) Smooth grid: 258667 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.60 Mb ( 1802, 240) NL pseudopotentials 8.36 Mb ( 901, 608) Each V/rho on FFT grid 0.79 Mb ( 51840) Each G-vector array 0.16 Mb ( 20606) G-vector shells 0.08 Mb ( 10250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.40 Mb ( 1802, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 4.45 Mb ( 608, 2, 240) Arrays for rho mixing 6.33 Mb ( 51840, 8) Initial potential from superposition of free atoms starting charge 199.84361, renormalised to 200.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 60.4 secs total energy = -1519.79747700 Ry Harris-Foulkes estimate = -1522.51028752 Ry estimated scf accuracy < 3.49094689 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 4.8 total cpu time spent up to now is 120.9 secs total energy = -1516.06039480 Ry Harris-Foulkes estimate = -1524.16862513 Ry estimated scf accuracy < 28.33750219 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 6.5 total cpu time spent up to now is 182.9 secs total energy = -1521.35667405 Ry Harris-Foulkes estimate = -1522.05789023 Ry estimated scf accuracy < 2.24478955 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.1 total cpu time spent up to now is 224.3 secs total energy = -1521.59520159 Ry Harris-Foulkes estimate = -1521.67250784 Ry estimated scf accuracy < 0.31409395 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 9.3 total cpu time spent up to now is 282.0 secs total energy = -1521.60878488 Ry Harris-Foulkes estimate = -1521.62644908 Ry estimated scf accuracy < 0.09139443 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-05, avg # of iterations = 4.7 total cpu time spent up to now is 323.6 secs total energy = -1521.60713903 Ry Harris-Foulkes estimate = -1521.61521887 Ry estimated scf accuracy < 0.03733132 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 3.8 total cpu time spent up to now is 363.6 secs total energy = -1521.60664658 Ry Harris-Foulkes estimate = -1521.61054521 Ry estimated scf accuracy < 0.01873159 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-06, avg # of iterations = 3.0 total cpu time spent up to now is 401.8 secs total energy = -1521.60789117 Ry Harris-Foulkes estimate = -1521.60845699 Ry estimated scf accuracy < 0.00728740 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-06, avg # of iterations = 5.5 total cpu time spent up to now is 443.9 secs total energy = -1521.60755989 Ry Harris-Foulkes estimate = -1521.60803251 Ry estimated scf accuracy < 0.00281655 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.1 total cpu time spent up to now is 485.5 secs total energy = -1521.60754748 Ry Harris-Foulkes estimate = -1521.60775440 Ry estimated scf accuracy < 0.00125961 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 2.9 total cpu time spent up to now is 523.7 secs total energy = -1521.60761594 Ry Harris-Foulkes estimate = -1521.60763047 Ry estimated scf accuracy < 0.00005288 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 3.9 total cpu time spent up to now is 573.9 secs total energy = -1521.60763330 Ry Harris-Foulkes estimate = -1521.60763635 Ry estimated scf accuracy < 0.00001693 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 1.3 total cpu time spent up to now is 609.5 secs total energy = -1521.60763506 Ry Harris-Foulkes estimate = -1521.60763512 Ry estimated scf accuracy < 0.00000147 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 3.1 total cpu time spent up to now is 652.8 secs total energy = -1521.60763524 Ry Harris-Foulkes estimate = -1521.60763527 Ry estimated scf accuracy < 0.00000023 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.4 total cpu time spent up to now is 697.2 secs total energy = -1521.60763527 Ry Harris-Foulkes estimate = -1521.60763528 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 743.8 secs total energy = -1521.60763528 Ry Harris-Foulkes estimate = -1521.60763528 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-12, avg # of iterations = 2.0 total cpu time spent up to now is 785.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32307 PWs) bands (ev): -58.0399 -58.0399 -58.0390 -58.0390 -58.0390 -58.0390 -58.0381 -58.0381 -32.5210 -32.5210 -32.5096 -32.5096 -32.5094 -32.5094 -32.4975 -32.4975 -31.7478 -31.7478 -31.7385 -31.7385 -31.7383 -31.7383 -31.7231 -31.7231 -31.6194 -31.6194 -31.5888 -31.5888 -31.5878 -31.5878 -31.5632 -31.5632 -17.9136 -17.9136 -17.7220 -17.7220 -17.6878 -17.6878 -17.5236 -17.5236 -17.3815 -17.3815 -17.3621 -17.3621 -17.3551 -17.3551 -17.3306 -17.3306 -16.9299 -16.9299 -16.9127 -16.9127 -16.9031 -16.9031 -16.9026 -16.9026 -16.5499 -16.5499 -16.5307 -16.5307 -16.5291 -16.5291 -16.5135 -16.5135 -13.3788 -13.3788 -13.3141 -13.3141 -13.2858 -13.2858 -13.1425 -13.1425 -2.5951 -2.5951 -2.4198 -2.4198 -2.4117 -2.4117 -1.9239 -1.9239 -1.5735 -1.5735 -1.3634 -1.3634 -1.3459 -1.3459 -1.2141 -1.2141 -1.0621 -1.0621 -1.0163 -1.0163 -0.7872 -0.7872 -0.7252 -0.7252 -0.6558 -0.6558 -0.4110 -0.4110 -0.3118 -0.3118 -0.2844 -0.2844 -0.1776 -0.1776 0.1446 0.1446 0.1612 0.1612 0.1934 0.1934 0.2018 0.2018 0.2064 0.2064 0.2942 0.2942 0.3757 0.3757 0.4046 0.4046 0.6287 0.6287 0.6324 0.6324 0.7552 0.7552 0.8144 0.8144 0.8462 0.8462 1.0769 1.0769 1.1033 1.1033 1.1049 1.1049 1.1496 1.1496 1.1639 1.1639 1.1796 1.1796 1.5867 1.5867 1.6632 1.6632 1.6973 1.6973 1.7071 1.7071 1.7270 1.7270 1.7528 1.7528 1.8017 1.8017 1.8425 1.8425 1.9069 1.9069 1.9470 1.9470 2.0970 2.0970 2.1684 2.1684 2.1746 2.1746 2.1933 2.1933 2.2053 2.2053 2.2943 2.2943 2.3259 2.3259 2.3848 2.3848 2.4539 2.4539 2.4702 2.4702 2.4785 2.4785 2.5208 2.5208 2.5812 2.5812 2.5971 2.5971 7.0984 7.0984 7.6706 7.6706 7.7023 7.7023 7.7034 7.7034 7.7095 7.7095 7.8350 7.8350 7.8381 7.8381 8.0806 8.0806 8.1806 8.1806 8.2122 8.2122 8.2265 8.2265 8.2942 8.2942 8.7074 8.7074 9.0258 9.0258 9.0339 9.0339 9.3281 9.3281 10.2600 10.2600 10.4966 10.4966 10.5630 10.5630 10.6988 10.6988 10.7285 10.7285 10.9840 10.9840 11.4625 11.4625 11.5005 11.5005 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9992 0.9992 0.9987 0.9987 0.0708 0.0708 0.0573 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2821 ( 32328 PWs) bands (ev): -58.0396 -58.0396 -58.0392 -58.0392 -58.0387 -58.0387 -58.0383 -58.0383 -32.5180 -32.5180 -32.5122 -32.5122 -32.5065 -32.5065 -32.5004 -32.5004 -31.7450 -31.7450 -31.7403 -31.7403 -31.7342 -31.7342 -31.7265 -31.7265 -31.6122 -31.6122 -31.5964 -31.5964 -31.5830 -31.5830 -31.5703 -31.5703 -17.8468 -17.8468 -17.7316 -17.7316 -17.6362 -17.6362 -17.5020 -17.5020 -17.4566 -17.4566 -17.4338 -17.4338 -17.3492 -17.3492 -17.3376 -17.3376 -16.9216 -16.9216 -16.9078 -16.9078 -16.9064 -16.9064 -16.9024 -16.9024 -16.5450 -16.5450 -16.5354 -16.5354 -16.5252 -16.5252 -16.5174 -16.5174 -13.3601 -13.3601 -13.3231 -13.3231 -13.2588 -13.2588 -13.1826 -13.1826 -2.5089 -2.5089 -2.4266 -2.4266 -2.2632 -2.2632 -2.0138 -2.0138 -1.4218 -1.4218 -1.2831 -1.2831 -1.2258 -1.2258 -1.0743 -1.0743 -1.0179 -1.0179 -0.8836 -0.8836 -0.8616 -0.8616 -0.7794 -0.7794 -0.6350 -0.6350 -0.6003 -0.6003 -0.4654 -0.4654 -0.3713 -0.3713 -0.1464 -0.1464 -0.0070 -0.0070 0.0216 0.0216 0.2313 0.2313 0.2645 0.2645 0.3268 0.3268 0.3560 0.3560 0.3713 0.3713 0.4149 0.4149 0.4876 0.4876 0.4932 0.4932 0.5839 0.5839 0.6588 0.6588 0.7900 0.7900 0.8035 0.8035 0.8302 0.8302 1.1854 1.1854 1.2480 1.2480 1.2811 1.2811 1.2946 1.2946 1.5867 1.5867 1.6111 1.6111 1.6851 1.6851 1.6973 1.6973 1.7138 1.7138 1.8669 1.8669 1.9428 1.9428 1.9833 1.9833 2.0539 2.0539 2.0654 2.0654 2.0990 2.0990 2.1726 2.1726 2.1859 2.1859 2.2284 2.2284 2.2420 2.2420 2.2686 2.2686 2.2958 2.2958 2.3150 2.3150 2.3736 2.3736 2.4253 2.4253 2.4419 2.4419 2.4739 2.4739 2.4967 2.4967 2.5577 2.5577 7.3005 7.3005 7.6698 7.6698 7.6962 7.6962 7.7107 7.7107 7.8203 7.8203 7.8222 7.8222 7.9527 7.9527 8.0803 8.0803 8.0933 8.0933 8.1196 8.1196 8.1926 8.1926 8.2455 8.2455 8.8081 8.8081 8.9762 8.9762 9.5062 9.5062 9.6219 9.6219 10.2400 10.2400 10.3460 10.3460 10.6514 10.6514 10.6887 10.6887 10.8233 10.8233 11.1523 11.1523 11.3959 11.3959 11.8506 11.8506 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9986 0.9986 0.1832 0.1832 0.1634 0.1634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2822-0.0000 ( 32332 PWs) bands (ev): -58.0396 -58.0396 -58.0392 -58.0392 -58.0387 -58.0387 -58.0383 -58.0383 -32.5181 -32.5181 -32.5124 -32.5124 -32.5063 -32.5063 -32.5003 -32.5003 -31.7451 -31.7451 -31.7404 -31.7404 -31.7341 -31.7341 -31.7264 -31.7264 -31.6124 -31.6124 -31.5970 -31.5970 -31.5823 -31.5823 -31.5700 -31.5700 -17.8551 -17.8551 -17.7583 -17.7583 -17.6037 -17.6037 -17.4957 -17.4957 -17.4278 -17.4278 -17.4130 -17.4130 -17.3758 -17.3758 -17.3646 -17.3646 -16.9215 -16.9215 -16.9074 -16.9074 -16.9064 -16.9064 -16.9026 -16.9026 -16.5445 -16.5445 -16.5341 -16.5341 -16.5263 -16.5263 -16.5177 -16.5177 -13.3601 -13.3601 -13.3232 -13.3232 -13.2587 -13.2587 -13.1825 -13.1825 -2.5103 -2.5103 -2.4286 -2.4286 -2.2621 -2.2621 -2.0136 -2.0136 -1.4243 -1.4243 -1.2865 -1.2865 -1.2204 -1.2204 -1.1070 -1.1070 -1.0633 -1.0633 -0.8880 -0.8880 -0.8619 -0.8619 -0.7347 -0.7347 -0.6407 -0.6407 -0.5721 -0.5721 -0.4565 -0.4565 -0.3559 -0.3559 -0.1374 -0.1374 -0.0072 -0.0072 0.0510 0.0510 0.2211 0.2211 0.2656 0.2656 0.3158 0.3158 0.3560 0.3560 0.3709 0.3709 0.4104 0.4104 0.4700 0.4700 0.4948 0.4948 0.5763 0.5763 0.6642 0.6642 0.7816 0.7816 0.8185 0.8185 0.8318 0.8318 1.1752 1.1752 1.2257 1.2257 1.2993 1.2993 1.3223 1.3223 1.5692 1.5692 1.6400 1.6400 1.6719 1.6719 1.6846 1.6846 1.6954 1.6954 1.8694 1.8694 1.9439 1.9439 1.9770 1.9770 2.0467 2.0467 2.0721 2.0721 2.1149 2.1149 2.1607 2.1607 2.1851 2.1851 2.2320 2.2320 2.2412 2.2412 2.2861 2.2861 2.3012 2.3012 2.3177 2.3177 2.3707 2.3707 2.4128 2.4128 2.4346 2.4346 2.4726 2.4726 2.5038 2.5038 2.5623 2.5623 7.2981 7.2981 7.6660 7.6660 7.6893 7.6893 7.7045 7.7045 7.8215 7.8215 7.8234 7.8234 7.9545 7.9545 8.0647 8.0647 8.0754 8.0754 8.1468 8.1468 8.2260 8.2260 8.2520 8.2520 8.8052 8.8052 8.9703 8.9703 9.4963 9.4963 9.6066 9.6066 10.2217 10.2217 10.3156 10.3156 10.6806 10.6806 10.7082 10.7082 10.8314 10.8314 11.1393 11.1393 11.3979 11.3979 11.8484 11.8485 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9991 0.9991 0.1709 0.1709 0.1516 0.1516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2822 0.2821 ( 32354 PWs) bands (ev): -58.0394 -58.0394 -58.0390 -58.0390 -58.0390 -58.0390 -58.0385 -58.0385 -32.5150 -32.5150 -32.5093 -32.5093 -32.5091 -32.5091 -32.5033 -32.5033 -31.7419 -31.7419 -31.7365 -31.7365 -31.7364 -31.7364 -31.7295 -31.7295 -31.6055 -31.6055 -31.5909 -31.5909 -31.5905 -31.5905 -31.5774 -31.5774 -17.7819 -17.7819 -17.6744 -17.6744 -17.6519 -17.6519 -17.5051 -17.5051 -17.4773 -17.4773 -17.4247 -17.4247 -17.4060 -17.4060 -17.3891 -17.3891 -16.9151 -16.9151 -16.9052 -16.9052 -16.9049 -16.9049 -16.9037 -16.9037 -16.5399 -16.5399 -16.5308 -16.5308 -16.5300 -16.5300 -16.5218 -16.5218 -13.3370 -13.3370 -13.3005 -13.3005 -13.2733 -13.2733 -13.2172 -13.2172 -2.4001 -2.4001 -2.2874 -2.2874 -2.2782 -2.2782 -2.0744 -2.0744 -1.3064 -1.3064 -1.1819 -1.1819 -1.1589 -1.1589 -0.9524 -0.9524 -0.8783 -0.8783 -0.8437 -0.8437 -0.7991 -0.7991 -0.7670 -0.7670 -0.7299 -0.7299 -0.6696 -0.6696 -0.6497 -0.6497 -0.5156 -0.5156 -0.1957 -0.1957 -0.0164 -0.0164 0.0065 0.0065 0.0132 0.0132 0.1705 0.1705 0.3291 0.3291 0.3794 0.3794 0.5079 0.5079 0.5167 0.5167 0.5304 0.5304 0.5377 0.5377 0.6525 0.6525 0.6793 0.6793 0.6945 0.6945 0.7029 0.7029 0.8421 0.8421 0.8549 0.8549 0.8704 0.8704 0.9830 0.9830 1.1627 1.1627 1.7121 1.7121 1.7275 1.7275 1.7790 1.7790 1.8761 1.8761 1.8980 1.8980 1.9140 1.9140 1.9592 1.9592 1.9713 1.9713 1.9860 1.9860 2.0612 2.0612 2.1000 2.1000 2.1333 2.1333 2.1600 2.1600 2.2673 2.2673 2.2786 2.2786 2.3165 2.3165 2.3226 2.3226 2.3568 2.3568 2.3749 2.3749 2.4075 2.4075 2.4296 2.4296 2.4613 2.4613 2.4733 2.4733 2.4828 2.4828 7.4721 7.4721 7.7973 7.7973 7.8024 7.8024 7.8080 7.8080 7.8296 7.8296 7.8309 7.8309 7.8399 7.8399 8.0547 8.0547 8.0652 8.0652 8.0808 8.0808 8.0959 8.0959 8.1169 8.1169 9.1219 9.1219 9.4364 9.4364 9.4477 9.4477 9.7584 9.7584 10.2606 10.2606 10.3163 10.3163 10.3364 10.3364 10.3476 10.3476 11.3429 11.3429 11.5493 11.5493 11.9203 11.9203 12.0204 12.0205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5487 0.5487 0.4552 0.4552 0.3572 0.3572 0.1020 0.1020 0.0934 0.0934 0.0504 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 32351 PWs) bands (ev): -58.0399 -58.0399 -58.0390 -58.0390 -58.0390 -58.0390 -58.0381 -58.0381 -32.5211 -32.5211 -32.5096 -32.5096 -32.5094 -32.5094 -32.4975 -32.4975 -31.7478 -31.7478 -31.7385 -31.7385 -31.7383 -31.7383 -31.7231 -31.7231 -31.6194 -31.6194 -31.5888 -31.5888 -31.5878 -31.5878 -31.5632 -31.5632 -17.9105 -17.9105 -17.7208 -17.7208 -17.6865 -17.6865 -17.5236 -17.5236 -17.3814 -17.3814 -17.3621 -17.3621 -17.3551 -17.3551 -17.3306 -17.3306 -16.8892 -16.8892 -16.8802 -16.8802 -16.8702 -16.8702 -16.8696 -16.8696 -16.5999 -16.5999 -16.5680 -16.5680 -16.5665 -16.5665 -16.5489 -16.5489 -13.3743 -13.3743 -13.3148 -13.3148 -13.2866 -13.2866 -13.1423 -13.1423 -2.6203 -2.6203 -2.3896 -2.3896 -2.3804 -2.3804 -1.9155 -1.9155 -1.6362 -1.6362 -1.2805 -1.2805 -1.2665 -1.2665 -1.2127 -1.2127 -1.0619 -1.0619 -1.0179 -1.0179 -0.8532 -0.8532 -0.7867 -0.7867 -0.6287 -0.6287 -0.3786 -0.3786 -0.2577 -0.2577 -0.2441 -0.2441 -0.0547 -0.0547 0.1557 0.1557 0.2055 0.2055 0.3443 0.3443 0.3527 0.3527 0.3807 0.3807 0.3863 0.3863 0.4051 0.4051 0.4105 0.4105 0.4248 0.4248 0.4596 0.4596 0.6575 0.6575 0.6679 0.6679 0.7783 0.7783 1.0947 1.0947 1.1257 1.1257 1.1293 1.1293 1.1456 1.1456 1.1837 1.1837 1.2585 1.2585 1.5757 1.5757 1.5908 1.5908 1.6434 1.6434 1.7412 1.7412 1.7676 1.7676 1.7970 1.7970 1.7993 1.7993 1.8370 1.8370 2.0146 2.0146 2.0249 2.0249 2.0320 2.0320 2.0652 2.0652 2.1024 2.1024 2.1126 2.1126 2.1199 2.1199 2.1932 2.1932 2.1982 2.1982 2.2070 2.2070 2.3314 2.3314 2.4231 2.4231 2.5360 2.5360 2.5582 2.5582 2.6108 2.6108 2.6373 2.6373 7.0987 7.0987 7.6646 7.6646 7.6817 7.6817 7.6885 7.6885 7.6986 7.6986 7.8342 7.8342 7.8370 7.8370 8.0689 8.0689 8.1963 8.1963 8.2008 8.2008 8.2381 8.2381 8.2784 8.2784 8.7064 8.7064 9.0439 9.0439 9.0525 9.0525 9.4439 9.4439 10.5056 10.5056 10.5159 10.5159 10.7341 10.7341 10.7598 10.7598 10.9842 10.9842 11.0146 11.0146 11.4967 11.4967 11.5337 11.5337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.9994 0.9994 0.0748 0.0748 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2821 ( 32326 PWs) bands (ev): -58.0396 -58.0396 -58.0392 -58.0392 -58.0387 -58.0387 -58.0383 -58.0383 -32.5180 -32.5180 -32.5122 -32.5122 -32.5065 -32.5065 -32.5004 -32.5004 -31.7450 -31.7450 -31.7403 -31.7403 -31.7342 -31.7342 -31.7265 -31.7265 -31.6122 -31.6122 -31.5964 -31.5964 -31.5830 -31.5830 -31.5703 -31.5703 -17.8440 -17.8440 -17.7297 -17.7297 -17.6350 -17.6350 -17.5020 -17.5020 -17.4560 -17.4560 -17.4336 -17.4336 -17.3492 -17.3492 -17.3376 -17.3376 -16.8829 -16.8829 -16.8742 -16.8742 -16.8730 -16.8730 -16.8697 -16.8697 -16.5921 -16.5921 -16.5762 -16.5762 -16.5620 -16.5620 -16.5533 -16.5533 -13.3568 -13.3568 -13.3226 -13.3226 -13.2593 -13.2593 -13.1826 -13.1826 -2.5217 -2.5217 -2.4101 -2.4101 -2.2381 -2.2381 -2.0003 -2.0003 -1.4612 -1.4612 -1.2383 -1.2383 -1.1590 -1.1590 -1.0747 -1.0747 -1.0189 -1.0189 -0.9104 -0.9104 -0.8348 -0.8348 -0.7476 -0.7476 -0.6522 -0.6522 -0.6056 -0.6056 -0.4289 -0.4289 -0.3237 -0.3237 -0.1350 -0.1350 0.0200 0.0200 0.0638 0.0638 0.2210 0.2210 0.3054 0.3054 0.3421 0.3421 0.4056 0.4056 0.4473 0.4473 0.4960 0.4960 0.5073 0.5073 0.5214 0.5214 0.6055 0.6055 0.6470 0.6470 0.6796 0.6796 0.7562 0.7562 0.8887 0.8887 1.1482 1.1482 1.2778 1.2778 1.2891 1.2891 1.3332 1.3332 1.5838 1.5838 1.6104 1.6104 1.6633 1.6633 1.7083 1.7083 1.7545 1.7545 1.7846 1.7846 1.8236 1.8236 1.9379 1.9379 1.9747 1.9747 2.0222 2.0222 2.0883 2.0883 2.1089 2.1089 2.1164 2.1164 2.1273 2.1273 2.1925 2.1925 2.2071 2.2071 2.2294 2.2294 2.2710 2.2710 2.3070 2.3070 2.4089 2.4089 2.4739 2.4739 2.4891 2.4891 2.5400 2.5400 2.5878 2.5878 7.3003 7.3003 7.6655 7.6655 7.6855 7.6855 7.6975 7.6975 7.8053 7.8053 7.8165 7.8165 7.9526 7.9526 8.0678 8.0678 8.0930 8.0930 8.1199 8.1199 8.1992 8.1992 8.2402 8.2402 8.8137 8.8137 8.9944 8.9944 9.5343 9.5343 9.7316 9.7316 10.3896 10.3896 10.4255 10.4255 10.7217 10.7217 10.7337 10.7337 10.9161 10.9161 11.3974 11.3974 11.4857 11.4857 11.8699 11.8699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.5471 0.6124 0.6124 0.6493 0.6493 0.6773 0.6773 0.7548 0.7548 0.8946 0.8946 1.1354 1.1354 1.2582 1.2582 1.3195 1.3195 1.3356 1.3356 1.5577 1.5577 1.6310 1.6310 1.6557 1.6557 1.7024 1.7024 1.7554 1.7554 1.7700 1.7700 1.8279 1.8279 1.9337 1.9337 1.9840 1.9840 2.0270 2.0270 2.0884 2.0884 2.1039 2.1039 2.1261 2.1261 2.1347 2.1347 2.1937 2.1937 2.2009 2.2009 2.2359 2.2359 2.2588 2.2588 2.2973 2.2973 2.4049 2.4049 2.4645 2.4645 2.4860 2.4860 2.5592 2.5592 2.6011 2.6011 7.2978 7.2978 7.6624 7.6624 7.6786 7.6786 7.6913 7.6913 7.8071 7.8071 7.8162 7.8162 7.9537 7.9537 8.0498 8.0498 8.0778 8.0778 8.1468 8.1468 8.2323 8.2323 8.2478 8.2478 8.8090 8.8090 8.9867 8.9867 9.5251 9.5251 9.7186 9.7186 10.3644 10.3644 10.3967 10.3967 10.7491 10.7491 10.7610 10.7610 10.9225 10.9225 11.4013 11.4013 11.4747 11.4747 11.8471 11.8471 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 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2.2435 2.2435 2.2768 2.2768 2.3769 2.3769 2.4370 2.4370 2.4928 2.4928 2.5025 2.5025 2.5502 2.5502 7.4716 7.4716 7.7894 7.7894 7.7981 7.7981 7.8004 7.8004 7.8235 7.8235 7.8254 7.8254 7.8331 7.8331 8.0507 8.0507 8.0662 8.0662 8.0767 8.0767 8.0903 8.0903 8.1192 8.1192 9.1231 9.1231 9.4581 9.4581 9.4681 9.4681 9.8718 9.8718 10.3327 10.3327 10.4085 10.4085 10.4226 10.4226 10.4350 10.4350 11.5566 11.5566 11.6836 11.6836 11.9901 11.9901 12.0409 12.0410 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 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-1.0194 -0.9462 -0.9462 -0.7870 -0.7870 -0.5935 -0.5935 -0.3352 -0.3352 -0.1967 -0.1967 -0.1894 -0.1894 0.0247 0.0247 0.1184 0.1184 0.1278 0.1278 0.1623 0.1623 0.1903 0.1903 0.3865 0.3865 0.4165 0.4165 0.5674 0.5674 0.6209 0.6209 0.6250 0.6250 0.6959 0.6959 0.7258 0.7258 0.7653 0.7653 0.7818 0.7818 1.0067 1.0067 1.0245 1.0245 1.0898 1.0898 1.1345 1.1345 1.2065 1.2065 1.2835 1.2835 1.2950 1.2950 1.5803 1.5803 1.5867 1.5867 1.6282 1.6282 1.6989 1.6989 1.7376 1.7376 1.7493 1.7493 1.8114 1.8114 1.8444 1.8444 1.8948 1.8948 2.0544 2.0544 2.0602 2.0602 2.0673 2.0673 2.2012 2.2012 2.2114 2.2114 2.2314 2.2314 2.2421 2.2421 2.2530 2.2530 2.2754 2.2754 2.2997 2.2997 2.4085 2.4085 2.4809 2.4809 2.6626 2.6626 2.6936 2.6936 7.0989 7.0989 7.6571 7.6571 7.6585 7.6585 7.6700 7.6700 7.6933 7.6933 7.8334 7.8334 7.8360 7.8360 8.0549 8.0549 8.1844 8.1844 8.2119 8.2119 8.2446 8.2446 8.2715 8.2715 8.7055 8.7055 9.0594 9.0594 9.0685 9.0685 9.5688 9.5688 10.5357 10.5357 10.7627 10.7627 10.7848 10.7848 10.8124 10.8124 10.9855 10.9855 11.5293 11.5293 11.5621 11.5621 11.6249 11.6249 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.0788 0.0788 0.0662 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2821 ( 32314 PWs) bands (ev): -58.0396 -58.0396 -58.0392 -58.0392 -58.0387 -58.0387 -58.0383 -58.0383 -32.5180 -32.5180 -32.5122 -32.5122 -32.5065 -32.5065 -32.5004 -32.5004 -31.7450 -31.7450 -31.7403 -31.7403 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1.3602 1.5157 1.5157 1.5863 1.5863 1.6161 1.6161 1.7070 1.7070 1.7125 1.7125 1.7788 1.7788 1.8133 1.8133 1.8569 1.8569 1.8855 1.8855 1.9005 1.9005 1.9626 1.9626 2.0769 2.0769 2.0940 2.0940 2.0992 2.0992 2.1629 2.1629 2.2325 2.2325 2.2385 2.2385 2.2578 2.2578 2.2731 2.2731 2.3340 2.3340 2.4655 2.4655 2.5109 2.5109 2.5292 2.5292 2.6343 2.6343 7.3001 7.3001 7.6578 7.6578 7.6738 7.6738 7.6882 7.6882 7.7902 7.7902 7.8117 7.8117 7.9527 7.9527 8.0433 8.0433 8.1040 8.1040 8.1197 8.1197 8.2044 8.2044 8.2360 8.2360 8.8183 8.8183 9.0102 9.0102 9.5582 9.5582 9.8487 9.8487 10.5012 10.5012 10.5117 10.5117 10.7969 10.7969 10.8415 10.8415 10.9545 10.9545 11.3966 11.3966 11.8158 11.8158 11.8513 11.8513 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.6725 0.6725 0.2978 0.2978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2822 0.0000 ( 32314 PWs) bands (ev): -58.0396 -58.0396 -58.0392 -58.0392 -58.0387 -58.0387 -58.0383 -58.0383 -32.5181 -32.5181 -32.5124 -32.5124 -32.5063 -32.5063 -32.5004 -32.5004 -31.7451 -31.7451 -31.7405 -31.7405 -31.7341 -31.7341 -31.7265 -31.7265 -31.6124 -31.6124 -31.5970 -31.5970 -31.5823 -31.5823 -31.5700 -31.5700 -17.8497 -17.8497 -17.7549 -17.7549 -17.6013 -17.6013 -17.4955 -17.4955 -17.4264 -17.4264 -17.4125 -17.4125 -17.3757 -17.3757 -17.3645 -17.3645 -16.8325 -16.8325 -16.8269 -16.8269 -16.8241 -16.8241 -16.8239 -16.8239 -16.6585 -16.6585 -16.6294 -16.6294 -16.6106 -16.6106 -16.5990 -16.5990 -13.3536 -13.3536 -13.3220 -13.3220 -13.2597 -13.2597 -13.1827 -13.1827 -2.5353 -2.5353 -2.3950 -2.3950 -2.2129 -2.2129 -1.9871 -1.9871 -1.4981 -1.4981 -1.1884 -1.1884 -1.1029 -1.1029 -1.0870 -1.0870 -1.0620 -1.0620 -0.9431 -0.9431 -0.7988 -0.7988 -0.6908 -0.6908 -0.6781 -0.6781 -0.5819 -0.5819 -0.3852 -0.3852 -0.2689 -0.2689 -0.1181 -0.1181 0.0468 0.0468 0.1500 0.1500 0.1687 0.1687 0.2950 0.2950 0.3581 0.3581 0.4034 0.4034 0.5225 0.5225 0.5494 0.5494 0.5961 0.5961 0.6694 0.6694 0.6863 0.6863 0.7202 0.7202 0.7377 0.7377 0.7530 0.7530 0.7681 0.7681 1.0168 1.0168 1.1873 1.1873 1.3167 1.3167 1.3340 1.3340 1.5160 1.5160 1.5636 1.5636 1.6368 1.6368 1.6956 1.6956 1.7222 1.7222 1.7669 1.7669 1.8247 1.8247 1.8533 1.8533 1.8752 1.8752 1.8870 1.8870 1.9648 1.9648 2.0849 2.0849 2.1010 2.1010 2.1028 2.1028 2.1833 2.1833 2.2189 2.2189 2.2285 2.2285 2.2513 2.2513 2.2569 2.2569 2.3369 2.3369 2.4555 2.4555 2.5134 2.5134 2.5504 2.5504 2.6493 2.6493 7.2976 7.2976 7.6547 7.6547 7.6678 7.6678 7.6812 7.6812 7.7927 7.7927 7.8103 7.8103 7.9529 7.9529 8.0257 8.0257 8.0895 8.0895 8.1461 8.1461 8.2315 8.2315 8.2500 8.2500 8.8122 8.8122 9.0011 9.0011 9.5497 9.5497 9.8384 9.8384 10.4733 10.4733 10.4837 10.4837 10.8223 10.8223 10.8733 10.8733 10.9593 10.9593 11.4028 11.4028 11.7795 11.7795 11.8608 11.8608 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.6308 0.6308 0.3187 0.3187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2822 0.2821 ( 32386 PWs) bands (ev): -58.0394 -58.0394 -58.0390 -58.0390 -58.0390 -58.0390 -58.0385 -58.0385 -32.5151 -32.5151 -32.5093 -32.5093 -32.5092 -32.5092 -32.5033 -32.5033 -31.7419 -31.7419 -31.7365 -31.7365 -31.7364 -31.7364 -31.7295 -31.7295 -31.6055 -31.6055 -31.5909 -31.5909 -31.5905 -31.5905 -31.5774 -31.5774 -17.7768 -17.7768 -17.6711 -17.6711 -17.6483 -17.6483 -17.5027 -17.5027 -17.4771 -17.4771 -17.4245 -17.4245 -17.4057 -17.4057 -17.3890 -17.3890 -16.8280 -16.8280 -16.8249 -16.8249 -16.8238 -16.8238 -16.8234 -16.8234 -16.6464 -16.6464 -16.6227 -16.6227 -16.6216 -16.6216 -16.6065 -16.6065 -13.3323 -13.3323 -13.2996 -13.2996 -13.2723 -13.2723 -13.2169 -13.2169 -2.4137 -2.4137 -2.2604 -2.2604 -2.2516 -2.2516 -2.0508 -2.0508 -1.3361 -1.3361 -1.0990 -1.0990 -1.0843 -1.0843 -0.9699 -0.9699 -0.8407 -0.8407 -0.8129 -0.8129 -0.7729 -0.7729 -0.7302 -0.7302 -0.6662 -0.6662 -0.6304 -0.6304 -0.5665 -0.5665 -0.5269 -0.5269 -0.1448 -0.1448 -0.0557 -0.0557 -0.0323 -0.0323 -0.0036 -0.0036 0.2891 0.2891 0.3793 0.3793 0.3899 0.3899 0.3977 0.3977 0.5304 0.5304 0.6574 0.6574 0.6715 0.6715 0.7206 0.7206 0.7309 0.7309 0.7709 0.7709 0.7966 0.7966 0.8170 0.8170 0.9031 0.9031 0.9325 0.9325 1.1694 1.1694 1.1965 1.1965 1.5187 1.5187 1.6103 1.6103 1.7074 1.7074 1.7352 1.7352 1.7493 1.7493 1.7598 1.7598 1.7671 1.7671 1.8186 1.8186 2.0295 2.0295 2.0358 2.0358 2.0472 2.0472 2.0642 2.0642 2.1161 2.1161 2.1372 2.1372 2.1634 2.1634 2.2126 2.2126 2.2412 2.2412 2.2573 2.2573 2.2998 2.2998 2.3351 2.3351 2.4107 2.4107 2.4878 2.4878 2.5069 2.5069 2.5919 2.5919 7.4711 7.4711 7.7734 7.7734 7.7935 7.7935 7.7958 7.7958 7.8183 7.8183 7.8201 7.8201 7.8287 7.8287 8.0439 8.0439 8.0651 8.0651 8.0722 8.0722 8.0879 8.0879 8.1231 8.1231 9.1244 9.1244 9.4756 9.4756 9.4853 9.4853 9.9893 9.9893 10.3361 10.3361 10.5062 10.5062 10.5289 10.5289 10.5883 10.5883 11.5682 11.5682 11.9306 11.9306 12.1280 12.1281 12.1570 12.1576 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8760 0.8760 0.6179 0.6179 0.5768 0.5768 0.2067 0.2067 0.1860 0.1860 0.1078 0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8000 ev ! total energy = -1521.60763528 Ry Harris-Foulkes estimate = -1521.60763528 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1043.46381495 Ry hartree contribution = 618.13349353 Ry xc contribution = -260.48814088 Ry ewald contribution = -835.78533896 Ry smearing contrib. (-TS) = -0.00383402 Ry convergence has been achieved in 17 iterations Writing output data file CsVF4.save init_run : 20.52s CPU 15.20s WALL ( 1 calls) electrons : 1026.79s CPU 768.09s WALL ( 1 calls) Called by init_run: wfcinit : 16.29s CPU 11.93s WALL ( 1 calls) potinit : 0.66s CPU 0.58s WALL ( 1 calls) Called by electrons: c_bands : 718.85s CPU 600.30s WALL ( 17 calls) sum_band : 278.48s CPU 145.71s WALL ( 17 calls) v_of_rho : 1.56s CPU 0.81s WALL ( 18 calls) v_h : 0.14s CPU 0.06s WALL ( 18 calls) v_xc : 1.42s CPU 0.75s WALL ( 18 calls) newd : 26.62s CPU 20.38s WALL ( 18 calls) mix_rho : 1.15s CPU 0.59s WALL ( 17 calls) Called by c_bands: init_us_2 : 4.58s CPU 2.42s WALL ( 420 calls) cegterg : 645.19s CPU 562.22s WALL ( 204 calls) Called by sum_band: sum_band:bec : 5.99s CPU 3.07s WALL ( 204 calls) addusdens : 13.47s CPU 9.29s WALL ( 17 calls) Called by *egterg: h_psi : 394.13s CPU 313.03s WALL ( 1048 calls) s_psi : 44.63s CPU 44.45s WALL ( 1048 calls) g_psi : 1.12s CPU 1.12s WALL ( 832 calls) cdiaghg : 101.46s CPU 102.95s WALL ( 1036 calls) cegterg:over : 37.79s CPU 37.70s WALL ( 832 calls) cegterg:upda : 31.42s CPU 32.55s WALL ( 832 calls) cegterg:last : 14.35s CPU 14.37s WALL ( 204 calls) cdiaghg:chol : 6.86s CPU 7.05s WALL ( 1036 calls) cdiaghg:inve : 5.10s CPU 5.17s WALL ( 1036 calls) cdiaghg:para : 9.81s CPU 9.94s WALL ( 2072 calls) Called by h_psi: h_psi:vloc : 293.62s CPU 212.94s WALL ( 1048 calls) h_psi:vnl : 97.36s CPU 97.60s WALL ( 1048 calls) add_vuspsi : 50.67s CPU 50.79s WALL ( 1048 calls) General routines calbec : 101.70s CPU 74.84s WALL ( 1252 calls) fft : 2.79s CPU 1.44s WALL ( 542 calls) ffts : 0.76s CPU 0.37s WALL ( 140 calls) fftw : 400.52s CPU 256.04s WALL ( 565160 calls) interpolate : 1.60s CPU 0.83s WALL ( 140 calls) Parallel routines fft_scatter : 106.52s CPU 83.77s WALL ( 565842 calls) PWSCF : 17m41.19s CPU 13m28.62s WALL This run was terminated on: 0:45:37 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=