Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:24:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 78 20 5656 5656 766 Max 79 79 21 5661 5661 775 Sum 5661 5661 1493 407365 407365 55475 bravais-lattice index = 14 lattice parameter (alat) = 12.3248 a.u. unit-cell volume = 4213.8985 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.324793 celldm(2)= 1.462588 celldm(3)= 1.538945 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 1.462588 0.000000 ) a(3) = ( 0.000000 0.000000 1.538945 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.683719 -0.000000 ) b(3) = ( 0.000000 0.000000 0.649796 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 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 Br 7.00 79.90400 Br( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7312941 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7694726 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7312941 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7694726 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7312941 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7694726 ) 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 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7312941 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7694726 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2165986), wk = 0.0444444 k( 3) = ( 0.0000000 0.2279065 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2279065 0.2165986), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2165986), wk = 0.0888889 k( 7) = ( 0.2000000 0.2279065 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2279065 0.2165986), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2165986), wk = 0.0888889 k( 11) = ( 0.4000000 0.2279065 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2279065 0.2165986), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 407365 G-vectors FFT dimensions: ( 72, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.15 Mb ( 1432, 144) NL pseudopotentials 4.54 Mb ( 716, 416) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5661) G-vector shells 0.02 Mb ( 2870) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.59 Mb ( 1432, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.83 Mb ( 416, 2, 144) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 119.84695, renormalised to 120.00000 Starting wfc are 136 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 8.1 secs per-process dynamical memory: 120.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 6.0 total cpu time spent up to now is 58.8 secs total energy = -516.65053703 Ry Harris-Foulkes estimate = -516.99227884 Ry estimated scf accuracy < 0.52468832 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 3.8 total cpu time spent up to now is 86.0 secs total energy = -516.69462164 Ry Harris-Foulkes estimate = -516.88714748 Ry estimated scf accuracy < 0.33958162 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.7 total cpu time spent up to now is 109.5 secs total energy = -516.79431719 Ry Harris-Foulkes estimate = -516.82505305 Ry estimated scf accuracy < 0.07030858 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-05, avg # of iterations = 3.4 total cpu time spent up to now is 132.8 secs total energy = -516.80641999 Ry Harris-Foulkes estimate = -516.80807768 Ry estimated scf accuracy < 0.00344921 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 9.6 total cpu time spent up to now is 168.0 secs total energy = -516.80736457 Ry Harris-Foulkes estimate = -516.80760688 Ry estimated scf accuracy < 0.00064680 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 190.1 secs total energy = -516.80752174 Ry Harris-Foulkes estimate = -516.80753127 Ry estimated scf accuracy < 0.00003789 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 2.1 total cpu time spent up to now is 213.4 secs total energy = -516.80753173 Ry Harris-Foulkes estimate = -516.80753213 Ry estimated scf accuracy < 0.00000255 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 243.9 secs total energy = -516.80753309 Ry Harris-Foulkes estimate = -516.80753308 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 2.2 total cpu time spent up to now is 268.7 secs total energy = -516.80753317 Ry Harris-Foulkes estimate = -516.80753316 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-12, avg # of iterations = 3.4 total cpu time spent up to now is 296.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 50919 PWs) bands (ev): -16.3222 -16.3222 -16.3106 -16.3106 -16.3029 -16.3029 -16.2979 -16.2979 -12.9423 -12.9423 -12.8687 -12.8687 -12.8623 -12.8623 -12.8041 -12.8041 -11.3153 -11.3153 -11.3087 -11.3087 -11.2578 -11.2578 -11.1370 -11.1370 -10.4335 -10.4335 -10.4300 -10.4300 -10.4106 -10.4106 -10.3861 -10.3861 -5.1788 -5.1788 -5.1286 -5.1286 -5.1132 -5.1132 -5.0769 -5.0769 -3.8688 -3.8688 -3.8073 -3.8073 -3.7483 -3.7483 -3.7234 -3.7234 -3.7104 -3.7104 -3.6817 -3.6817 -3.6641 -3.6641 -3.6002 -3.6002 -2.4126 -2.4126 -2.3639 -2.3639 -2.2059 -2.2059 -2.0723 -2.0723 -0.5295 -0.5295 -0.4693 -0.4693 -0.2882 -0.2882 -0.2060 -0.2060 -0.1852 -0.1852 -0.1114 -0.1114 0.1457 0.1457 0.1801 0.1801 0.3460 0.3460 0.4667 0.4667 0.6779 0.6779 0.8047 0.8047 0.8430 0.8430 0.8854 0.8854 1.0831 1.0831 1.2105 1.2105 1.2150 1.2150 1.3431 1.3431 1.3534 1.3534 1.3795 1.3795 1.5026 1.5026 1.5246 1.5246 1.5522 1.5522 1.6807 1.6807 1.6975 1.6975 1.8955 1.8955 2.0472 2.0472 2.1162 2.1162 4.3698 4.3698 4.3795 4.3795 4.4426 4.4426 4.5273 4.5273 7.0187 7.0187 7.8148 7.8148 8.2400 8.2400 8.2459 8.2459 8.2983 8.2983 8.4757 8.4757 8.9344 8.9344 9.0156 9.0157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2166 ( 50906 PWs) bands (ev): -16.3195 -16.3195 -16.3138 -16.3138 -16.3012 -16.3012 -16.2989 -16.2989 -12.9254 -12.9254 -12.8859 -12.8859 -12.8524 -12.8524 -12.8198 -12.8198 -11.3009 -11.3009 -11.2699 -11.2699 -11.2585 -11.2585 -11.1750 -11.1750 -10.4345 -10.4345 -10.4334 -10.4334 -10.4077 -10.4077 -10.3950 -10.3950 -5.1664 -5.1664 -5.1410 -5.1410 -5.1035 -5.1035 -5.0855 -5.0855 -3.8519 -3.8519 -3.8119 -3.8119 -3.7437 -3.7437 -3.7125 -3.7125 -3.7027 -3.7027 -3.6908 -3.6908 -3.6683 -3.6683 -3.6215 -3.6215 -2.3530 -2.3530 -2.2997 -2.2997 -2.2479 -2.2479 -2.1620 -2.1620 -0.5117 -0.5117 -0.4935 -0.4935 -0.2745 -0.2745 -0.2477 -0.2477 -0.2261 -0.2261 -0.1894 -0.1894 0.1421 0.1421 0.1580 0.1580 0.4450 0.4450 0.5359 0.5359 0.7041 0.7041 0.7149 0.7149 0.8567 0.8567 0.9978 0.9978 1.0330 1.0330 1.1784 1.1784 1.2624 1.2624 1.3428 1.3428 1.3813 1.3813 1.4459 1.4459 1.5113 1.5113 1.5299 1.5299 1.5914 1.5914 1.6660 1.6660 1.7520 1.7520 1.9075 1.9075 1.9678 1.9678 2.0531 2.0531 4.3552 4.3552 4.3642 4.3642 4.4089 4.4089 4.4290 4.4290 7.4063 7.4063 7.9084 7.9084 8.2950 8.2950 8.3342 8.3342 8.4203 8.4203 8.6039 8.6039 8.6344 8.6345 8.6782 8.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2279-0.0000 ( 50927 PWs) bands (ev): -16.3193 -16.3193 -16.3135 -16.3135 -16.3016 -16.3016 -16.2991 -16.2991 -12.9326 -12.9326 -12.9041 -12.9041 -12.8325 -12.8325 -12.8117 -12.8117 -11.3152 -11.3152 -11.3145 -11.3145 -11.2174 -11.2174 -11.1597 -11.1597 -10.4363 -10.4363 -10.4343 -10.4343 -10.4060 -10.4060 -10.3933 -10.3933 -5.1685 -5.1685 -5.1441 -5.1441 -5.0993 -5.0993 -5.0822 -5.0822 -3.8475 -3.8475 -3.8120 -3.8120 -3.7560 -3.7560 -3.7169 -3.7169 -3.7021 -3.7021 -3.6934 -3.6934 -3.6510 -3.6510 -3.6077 -3.6077 -2.4168 -2.4168 -2.3926 -2.3926 -2.1767 -2.1767 -2.1094 -2.1094 -0.5442 -0.5442 -0.5090 -0.5090 -0.3145 -0.3145 -0.2757 -0.2757 -0.1904 -0.1904 -0.1462 -0.1462 0.1598 0.1598 0.1758 0.1758 0.4499 0.4499 0.5453 0.5453 0.7555 0.7555 0.7838 0.7838 0.8903 0.8903 0.9640 0.9640 1.0402 1.0402 1.1579 1.1579 1.2924 1.2924 1.3277 1.3277 1.3824 1.3824 1.4216 1.4216 1.4545 1.4545 1.4905 1.4905 1.5910 1.5910 1.6197 1.6197 1.7793 1.7793 1.8368 1.8368 2.0318 2.0318 2.0642 2.0642 4.3188 4.3188 4.3398 4.3398 4.4331 4.4331 4.4730 4.4730 7.4289 7.4289 7.9278 7.9278 8.2643 8.2643 8.3782 8.3782 8.3842 8.3842 8.5376 8.5376 8.7105 8.7105 8.7950 8.7950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2279 0.2166 ( 50939 PWs) bands (ev): -16.3175 -16.3175 -16.3145 -16.3145 -16.3013 -16.3013 -16.3000 -16.3000 -12.9191 -12.9191 -12.9011 -12.9011 -12.8408 -12.8408 -12.8262 -12.8262 -11.2924 -11.2924 -11.2777 -11.2777 -11.2307 -11.2307 -11.1905 -11.1905 -10.4364 -10.4364 -10.4356 -10.4356 -10.4079 -10.4079 -10.4011 -10.4011 -5.1603 -5.1603 -5.1476 -5.1476 -5.0972 -5.0972 -5.0886 -5.0886 -3.8393 -3.8393 -3.8189 -3.8189 -3.7372 -3.7372 -3.7171 -3.7171 -3.7069 -3.7069 -3.6978 -3.6978 -3.6423 -3.6423 -3.6215 -3.6215 -2.3544 -2.3544 -2.3285 -2.3285 -2.2376 -2.2376 -2.1937 -2.1937 -0.5595 -0.5595 -0.5389 -0.5389 -0.3026 -0.3026 -0.2853 -0.2853 -0.2196 -0.2196 -0.1783 -0.1783 0.1620 0.1620 0.1672 0.1672 0.5453 0.5453 0.5894 0.5894 0.7806 0.7806 0.8042 0.8042 0.9187 0.9187 1.0129 1.0129 1.0485 1.0485 1.2182 1.2182 1.2568 1.2568 1.3134 1.3134 1.3353 1.3353 1.3805 1.3805 1.4571 1.4571 1.5347 1.5347 1.6116 1.6116 1.6302 1.6302 1.7610 1.7610 1.8286 1.8286 1.9542 1.9542 1.9875 1.9875 4.3733 4.3733 4.3824 4.3824 4.4330 4.4330 4.4612 4.4612 7.6306 7.6306 7.9472 7.9472 8.3178 8.3178 8.3832 8.3832 8.4025 8.4025 8.5195 8.5195 8.5397 8.5397 8.6661 8.6661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 50881 PWs) bands (ev): -16.3187 -16.3187 -16.3088 -16.3088 -16.3025 -16.3025 -16.2990 -16.2990 -12.9378 -12.9378 -12.8782 -12.8782 -12.8573 -12.8573 -12.8103 -12.8103 -11.3206 -11.3206 -11.3154 -11.3154 -11.2489 -11.2489 -11.1511 -11.1511 -10.4309 -10.4309 -10.4265 -10.4265 -10.4124 -10.4124 -10.3911 -10.3911 -5.1737 -5.1737 -5.1197 -5.1197 -5.1104 -5.1104 -5.0661 -5.0661 -3.8580 -3.8580 -3.8119 -3.8119 -3.7440 -3.7440 -3.7108 -3.7108 -3.6798 -3.6798 -3.6779 -3.6779 -3.6558 -3.6558 -3.6106 -3.6106 -2.3738 -2.3738 -2.3476 -2.3476 -2.2014 -2.2014 -2.0916 -2.0916 -0.5263 -0.5263 -0.4890 -0.4890 -0.3547 -0.3547 -0.2906 -0.2906 -0.0952 -0.0952 -0.0597 -0.0597 0.0983 0.0983 0.1629 0.1629 0.3527 0.3527 0.4509 0.4509 0.6968 0.6968 0.7922 0.7922 0.8054 0.8054 0.8779 0.8779 1.0707 1.0707 1.2030 1.2030 1.2273 1.2273 1.3246 1.3246 1.3922 1.3922 1.4049 1.4049 1.4270 1.4270 1.5360 1.5360 1.5639 1.5639 1.6890 1.6890 1.7295 1.7295 1.8874 1.8874 2.0657 2.0657 2.1133 2.1133 4.3727 4.3727 4.3829 4.3829 4.4528 4.4528 4.5191 4.5191 7.3648 7.3648 7.9542 7.9542 8.0491 8.0491 8.1790 8.1790 8.3574 8.3574 8.4942 8.4942 8.7722 8.7722 8.9975 8.9976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2166 ( 50926 PWs) bands (ev): -16.3164 -16.3164 -16.3116 -16.3116 -16.3014 -16.3014 -16.2997 -16.2997 -12.9205 -12.9205 -12.8807 -12.8807 -12.8615 -12.8615 -12.8273 -12.8273 -11.3018 -11.3018 -11.2677 -11.2677 -11.2641 -11.2641 -11.1874 -11.1874 -10.4319 -10.4319 -10.4302 -10.4302 -10.4101 -10.4101 -10.3992 -10.3992 -5.1635 -5.1635 -5.1243 -5.1243 -5.1081 -5.1081 -5.0726 -5.0726 -3.8411 -3.8411 -3.7972 -3.7972 -3.7536 -3.7536 -3.7028 -3.7028 -3.6916 -3.6916 -3.6791 -3.6791 -3.6550 -3.6550 -3.6262 -3.6262 -2.3249 -2.3249 -2.2889 -2.2889 -2.2362 -2.2362 -2.1691 -2.1691 -0.5729 -0.5729 -0.5159 -0.5159 -0.3741 -0.3741 -0.3419 -0.3419 -0.0938 -0.0938 -0.0744 -0.0744 0.1255 0.1255 0.1626 0.1626 0.4536 0.4536 0.4859 0.4859 0.6722 0.6722 0.7289 0.7289 0.8929 0.8929 0.9780 0.9780 1.0307 1.0307 1.1707 1.1707 1.2512 1.2512 1.2858 1.2858 1.3859 1.3859 1.4499 1.4499 1.4881 1.4881 1.5516 1.5516 1.5953 1.5953 1.6674 1.6674 1.7773 1.7773 1.9046 1.9046 1.9749 1.9749 2.0502 2.0502 4.3681 4.3681 4.3801 4.3801 4.4165 4.4165 4.4434 4.4434 7.7022 7.7022 7.9864 7.9864 8.1022 8.1022 8.1859 8.1859 8.4241 8.4241 8.6165 8.6165 8.6976 8.6976 8.7092 8.7092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2279-0.0000 ( 50923 PWs) bands (ev): -16.3162 -16.3162 -16.3113 -16.3113 -16.3016 -16.3016 -16.2998 -16.2998 -12.9293 -12.9293 -12.9043 -12.9043 -12.8361 -12.8361 -12.8173 -12.8173 -11.3195 -11.3195 -11.3183 -11.3183 -11.2166 -11.2166 -11.1691 -11.1691 -10.4335 -10.4335 -10.4311 -10.4311 -10.4087 -10.4087 -10.3976 -10.3976 -5.1625 -5.1625 -5.1289 -5.1289 -5.1020 -5.1020 -5.0732 -5.0732 -3.8343 -3.8343 -3.7971 -3.7971 -3.7500 -3.7500 -3.7079 -3.7079 -3.6914 -3.6914 -3.6817 -3.6817 -3.6526 -3.6526 -3.6192 -3.6192 -2.3803 -2.3803 -2.3668 -2.3668 -2.1789 -2.1789 -2.1234 -2.1234 -0.5909 -0.5909 -0.5140 -0.5140 -0.4191 -0.4191 -0.2923 -0.2923 -0.1001 -0.1001 -0.0771 -0.0771 0.1157 0.1157 0.1551 0.1551 0.4532 0.4532 0.5214 0.5214 0.7262 0.7262 0.7677 0.7677 0.9013 0.9013 0.9883 0.9883 1.0377 1.0377 1.1887 1.1887 1.2579 1.2579 1.3345 1.3345 1.3493 1.3493 1.3889 1.3889 1.4610 1.4610 1.4987 1.4987 1.6030 1.6030 1.6468 1.6468 1.7659 1.7659 1.8458 1.8458 2.0357 2.0357 2.0681 2.0681 4.3359 4.3359 4.3501 4.3501 4.4450 4.4450 4.4791 4.4791 7.7073 7.7073 8.0201 8.0201 8.1382 8.1382 8.2758 8.2758 8.4393 8.4393 8.6333 8.6333 8.7507 8.7508 8.7907 8.7907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2279 0.2166 ( 50923 PWs) bands (ev): -16.3147 -16.3147 -16.3122 -16.3122 -16.3015 -16.3015 -16.3005 -16.3005 -12.9148 -12.9148 -12.8975 -12.8975 -12.8479 -12.8479 -12.8334 -12.8334 -11.2938 -11.2938 -11.2803 -11.2803 -11.2342 -11.2342 -11.1997 -11.1997 -10.4338 -10.4338 -10.4327 -10.4327 -10.4106 -10.4106 -10.4047 -10.4047 -5.1547 -5.1547 -5.1331 -5.1331 -5.0989 -5.0989 -5.0792 -5.0792 -3.8236 -3.8236 -3.7970 -3.7970 -3.7458 -3.7458 -3.7120 -3.7120 -3.6918 -3.6918 -3.6834 -3.6834 -3.6450 -3.6450 -3.6285 -3.6285 -2.3288 -2.3288 -2.3119 -2.3119 -2.2310 -2.2310 -2.1966 -2.1966 -0.5783 -0.5783 -0.5456 -0.5456 -0.4127 -0.4127 -0.3504 -0.3504 -0.1079 -0.1079 -0.0974 -0.0974 0.1042 0.1042 0.1376 0.1376 0.5471 0.5471 0.5831 0.5831 0.7550 0.7550 0.7959 0.7959 0.9232 0.9232 0.9992 0.9992 1.0732 1.0732 1.1976 1.1976 1.2474 1.2474 1.2943 1.2943 1.3496 1.3496 1.3920 1.3920 1.4609 1.4609 1.5246 1.5246 1.6099 1.6099 1.6387 1.6387 1.7744 1.7744 1.8406 1.8406 1.9572 1.9572 1.9917 1.9917 4.3830 4.3830 4.3919 4.3919 4.4414 4.4414 4.4634 4.4634 7.8520 7.8520 7.9899 7.9899 8.1946 8.1946 8.3146 8.3146 8.4259 8.4259 8.5139 8.5139 8.6890 8.6890 8.8165 8.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 50871 PWs) bands (ev): -16.3108 -16.3108 -16.3052 -16.3052 -16.3033 -16.3033 -16.3028 -16.3028 -12.9234 -12.9234 -12.9007 -12.9007 -12.8437 -12.8437 -12.8258 -12.8258 -11.3286 -11.3286 -11.3267 -11.3267 -11.2228 -11.2228 -11.1854 -11.1854 -10.4245 -10.4245 -10.4175 -10.4175 -10.4168 -10.4168 -10.4033 -10.4033 -5.1548 -5.1548 -5.1311 -5.1311 -5.0821 -5.0821 -5.0609 -5.0609 -3.8363 -3.8363 -3.8253 -3.8253 -3.7163 -3.7163 -3.7050 -3.7050 -3.6813 -3.6813 -3.6521 -3.6521 -3.6309 -3.6309 -3.6053 -3.6053 -2.3114 -2.3114 -2.3059 -2.3059 -2.1794 -2.1794 -2.1366 -2.1366 -0.5377 -0.5377 -0.4792 -0.4792 -0.4464 -0.4464 -0.4038 -0.4038 -0.0463 -0.0463 0.0021 0.0021 0.0425 0.0425 0.1142 0.1142 0.3948 0.3948 0.4225 0.4225 0.6372 0.6372 0.7081 0.7081 0.8794 0.8794 1.0098 1.0098 1.0125 1.0125 1.1954 1.1954 1.2027 1.2027 1.2479 1.2479 1.3697 1.3697 1.4175 1.4175 1.4469 1.4469 1.4778 1.4778 1.6360 1.6360 1.6814 1.6814 1.8190 1.8190 1.8739 1.8739 2.0907 2.0907 2.1105 2.1105 4.3804 4.3804 4.3862 4.3862 4.4769 4.4769 4.5006 4.5006 7.9246 7.9246 8.0103 8.0103 8.0517 8.0517 8.3312 8.3313 8.3472 8.3472 8.3913 8.3913 8.4113 8.4113 8.4867 8.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2166 ( 50940 PWs) bands (ev): -16.3094 -16.3094 -16.3067 -16.3067 -16.3031 -16.3031 -16.3028 -16.3028 -12.9056 -12.9056 -12.8831 -12.8831 -12.8661 -12.8661 -12.8456 -12.8456 -11.2993 -11.2993 -11.2863 -11.2863 -11.2457 -11.2457 -11.2164 -11.2164 -10.4250 -10.4250 -10.4215 -10.4215 -10.4167 -10.4167 -10.4096 -10.4096 -5.1457 -5.1457 -5.1225 -5.1225 -5.0911 -5.0911 -5.0682 -5.0682 -3.8123 -3.8123 -3.7900 -3.7900 -3.7390 -3.7390 -3.7164 -3.7164 -3.6896 -3.6896 -3.6640 -3.6640 -3.6339 -3.6339 -3.6053 -3.6053 -2.2744 -2.2744 -2.2645 -2.2645 -2.2093 -2.2093 -2.1855 -2.1855 -0.5897 -0.5897 -0.5274 -0.5274 -0.4667 -0.4667 -0.4488 -0.4488 -0.0251 -0.0251 0.0152 0.0152 0.0332 0.0332 0.1217 0.1217 0.4652 0.4652 0.5084 0.5084 0.6299 0.6299 0.6911 0.6911 0.9520 0.9520 0.9977 0.9977 1.0525 1.0525 1.1295 1.1295 1.2314 1.2314 1.2908 1.2908 1.3559 1.3559 1.3933 1.3933 1.5136 1.5136 1.5578 1.5578 1.6169 1.6169 1.6552 1.6552 1.8385 1.8385 1.8907 1.8907 1.9946 1.9946 2.0316 2.0316 4.3862 4.3862 4.3924 4.3924 4.4380 4.4380 4.4521 4.4521 8.0636 8.0636 8.1311 8.1311 8.2205 8.2205 8.2522 8.2522 8.3857 8.3857 8.4680 8.4680 8.4962 8.4962 8.5686 8.5686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2279-0.0000 ( 50875 PWs) bands (ev): -16.3094 -16.3094 -16.3067 -16.3067 -16.3030 -16.3030 -16.3028 -16.3028 -12.9199 -12.9199 -12.9089 -12.9089 -12.8384 -12.8384 -12.8298 -12.8298 -11.3262 -11.3262 -11.3253 -11.3253 -11.2089 -11.2089 -11.1903 -11.1903 -10.4267 -10.4267 -10.4237 -10.4237 -10.4142 -10.4142 -10.4079 -10.4079 -5.1412 -5.1412 -5.1181 -5.1181 -5.0940 -5.0940 -5.0726 -5.0726 -3.8110 -3.8110 -3.7816 -3.7816 -3.7209 -3.7209 -3.7028 -3.7028 -3.6964 -3.6964 -3.6557 -3.6557 -3.6489 -3.6489 -3.6262 -3.6262 -2.3182 -2.3182 -2.3121 -2.3121 -2.1758 -2.1758 -2.1529 -2.1529 -0.6500 -0.6500 -0.6189 -0.6189 -0.4019 -0.4019 -0.3504 -0.3504 -0.0271 -0.0271 0.0196 0.0196 0.0542 0.0542 0.0959 0.0959 0.4646 0.4646 0.5401 0.5401 0.6155 0.6155 0.7286 0.7286 0.9281 0.9281 0.9898 0.9898 1.1104 1.1104 1.2020 1.2020 1.2213 1.2213 1.2530 1.2530 1.3529 1.3529 1.3748 1.3748 1.4604 1.4604 1.4806 1.4806 1.6235 1.6235 1.6593 1.6593 1.8150 1.8150 1.8625 1.8625 2.0499 2.0499 2.0691 2.0691 4.3572 4.3572 4.3624 4.3624 4.4665 4.4665 4.4812 4.4812 8.0481 8.0481 8.1511 8.1511 8.1960 8.1960 8.2754 8.2754 8.4329 8.4329 8.5264 8.5264 8.7360 8.7360 8.7779 8.7779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2279 0.2166 ( 50895 PWs) bands (ev): -16.3086 -16.3086 -16.3071 -16.3071 -16.3031 -16.3031 -16.3030 -16.3030 -12.9027 -12.9027 -12.8927 -12.8927 -12.8588 -12.8588 -12.8498 -12.8498 -11.2939 -11.2939 -11.2876 -11.2876 -11.2339 -11.2339 -11.2195 -11.2195 -10.4271 -10.4271 -10.4251 -10.4251 -10.4173 -10.4173 -10.4136 -10.4136 -5.1335 -5.1335 -5.1119 -5.1119 -5.1008 -5.1008 -5.0789 -5.0789 -3.7904 -3.7904 -3.7676 -3.7676 -3.7331 -3.7331 -3.7137 -3.7137 -3.6866 -3.6866 -3.6714 -3.6714 -3.6501 -3.6501 -3.6238 -3.6238 -2.2813 -2.2813 -2.2774 -2.2774 -2.2156 -2.2156 -2.2027 -2.2027 -0.5982 -0.5982 -0.5659 -0.5659 -0.4832 -0.4832 -0.4411 -0.4411 -0.0313 -0.0313 -0.0045 -0.0045 0.0262 0.0262 0.0774 0.0774 0.5549 0.5549 0.5941 0.5941 0.6914 0.6914 0.7408 0.7408 0.9529 0.9529 0.9818 0.9818 1.0845 1.0845 1.1391 1.1391 1.2425 1.2425 1.2808 1.2808 1.3485 1.3485 1.3982 1.3982 1.4963 1.4963 1.5285 1.5285 1.6249 1.6249 1.6432 1.6432 1.8274 1.8274 1.8656 1.8656 1.9622 1.9622 1.9864 1.9864 4.3955 4.3955 4.4010 4.4010 4.4556 4.4556 4.4640 4.4640 8.0976 8.0976 8.1579 8.1579 8.2859 8.2859 8.3886 8.3886 8.4798 8.4798 8.5457 8.5457 8.5845 8.5845 8.6899 8.6899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.6948 ev ! total energy = -516.80753318 Ry Harris-Foulkes estimate = -516.80753318 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -73.05895007 Ry hartree contribution = 79.24319304 Ry xc contribution = -129.43356445 Ry ewald contribution = -393.55821170 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsBr3.save init_run : 7.16s CPU 7.31s WALL ( 1 calls) electrons : 284.02s CPU 288.75s WALL ( 1 calls) Called by init_run: wfcinit : 6.40s CPU 6.48s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 248.58s CPU 253.01s WALL ( 11 calls) sum_band : 31.30s CPU 31.56s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.20s CPU 0.20s WALL ( 11 calls) newd : 4.07s CPU 4.08s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.92s WALL ( 276 calls) cegterg : 232.91s CPU 237.13s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.30s WALL ( 132 calls) addusdens : 0.21s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 162.23s CPU 163.34s WALL ( 686 calls) s_psi : 8.84s CPU 8.89s WALL ( 686 calls) g_psi : 0.30s CPU 0.35s WALL ( 542 calls) cdiaghg : 34.82s CPU 34.93s WALL ( 662 calls) cegterg:over : 12.06s CPU 12.03s WALL ( 542 calls) cegterg:upda : 11.02s CPU 11.03s WALL ( 542 calls) cegterg:last : 3.76s CPU 3.76s WALL ( 132 calls) cdiaghg:chol : 1.25s CPU 1.27s WALL ( 662 calls) cdiaghg:inve : 1.04s CPU 1.02s WALL ( 662 calls) cdiaghg:para : 2.31s CPU 2.27s WALL ( 1324 calls) Called by h_psi: h_psi:vloc : 137.24s CPU 138.33s WALL ( 686 calls) h_psi:vnl : 24.14s CPU 24.16s WALL ( 686 calls) add_vuspsi : 12.42s CPU 12.42s WALL ( 686 calls) General routines calbec : 15.82s CPU 15.82s WALL ( 818 calls) fft : 0.34s CPU 0.35s WALL ( 211 calls) fftw : 156.59s CPU 157.64s WALL ( 247708 calls) Parallel routines fft_scatter : 91.28s CPU 91.99s WALL ( 247919 calls) PWSCF : 5m 9.37s CPU 5m17.43s WALL This run was terminated on: 2:29:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=