Program PWSCF v.5.4.0 starts on 24Apr2017 at 23:19:34 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 37 10 2149 1301 190 Max 53 38 11 2157 1318 195 Sum 3805 2725 757 155101 94305 13803 bravais-lattice index = 14 lattice parameter (alat) = 14.3779 a.u. unit-cell volume = 2101.7126 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 14.377922 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 155101 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 94305 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 340, 124) NL pseudopotentials 0.85 Mb ( 170, 328) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2150) G-vector shells 0.01 Mb ( 738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 340, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 103.99408, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 14.5 secs total energy = -688.43918985 Ry Harris-Foulkes estimate = -689.91280410 Ry estimated scf accuracy < 1.79327218 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 4.8 total cpu time spent up to now is 26.1 secs total energy = -688.20039891 Ry Harris-Foulkes estimate = -691.34564871 Ry estimated scf accuracy < 8.68350567 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 4.4 total cpu time spent up to now is 36.8 secs total energy = -689.56164084 Ry Harris-Foulkes estimate = -689.62101182 Ry estimated scf accuracy < 0.12082743 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.2 total cpu time spent up to now is 45.2 secs total energy = -689.58930622 Ry Harris-Foulkes estimate = -689.59306810 Ry estimated scf accuracy < 0.01128251 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 5.5 total cpu time spent up to now is 55.2 secs total energy = -689.59138992 Ry Harris-Foulkes estimate = -689.59268064 Ry estimated scf accuracy < 0.00268676 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 3.3 total cpu time spent up to now is 63.5 secs total energy = -689.59164878 Ry Harris-Foulkes estimate = -689.59212183 Ry estimated scf accuracy < 0.00119158 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.5 total cpu time spent up to now is 72.5 secs total energy = -689.59173524 Ry Harris-Foulkes estimate = -689.59228337 Ry estimated scf accuracy < 0.00299558 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.9 total cpu time spent up to now is 79.6 secs total energy = -689.59199972 Ry Harris-Foulkes estimate = -689.59200205 Ry estimated scf accuracy < 0.00000790 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-09, avg # of iterations = 5.2 total cpu time spent up to now is 90.7 secs total energy = -689.59200708 Ry Harris-Foulkes estimate = -689.59200741 Ry estimated scf accuracy < 0.00000208 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 1.9 total cpu time spent up to now is 97.3 secs total energy = -689.59200724 Ry Harris-Foulkes estimate = -689.59200726 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-11, avg # of iterations = 4.2 total cpu time spent up to now is 106.5 secs total energy = -689.59200728 Ry Harris-Foulkes estimate = -689.59200729 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 113.1 secs total energy = -689.59200728 Ry Harris-Foulkes estimate = -689.59200728 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 3.2 total cpu time spent up to now is 120.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11791 PWs) bands (ev): -46.0939 -46.0939 -46.0203 -46.0203 -46.0203 -46.0203 -46.0203 -46.0203 -23.7704 -23.7704 -23.7450 -23.7450 -23.7450 -23.7450 -23.5875 -23.5875 -21.8366 -21.8366 -21.7451 -21.7451 -21.7319 -21.7319 -21.7319 -21.7319 -21.5061 -21.5061 -21.5061 -21.5061 -21.4294 -21.4294 -21.4294 -21.4294 -5.4133 -5.4133 -4.3108 -4.3108 -4.3007 -4.3007 -4.3007 -4.3007 -4.1580 -4.1580 -4.0630 -4.0630 -4.0630 -4.0630 -4.0620 -4.0620 2.9036 2.9036 2.9107 2.9107 2.9107 2.9107 2.9328 2.9328 4.0302 4.0302 4.0302 4.0302 4.3070 4.3070 5.1338 5.1338 5.2218 5.2218 5.2218 5.2218 5.4721 5.4721 5.6006 5.6006 5.6006 5.6006 5.7119 5.7119 5.7119 5.7119 5.9375 5.9375 5.9375 5.9375 6.0097 6.0097 6.2159 6.2159 6.5200 6.5200 6.5200 6.5200 7.0924 7.0924 7.3657 7.3657 7.7696 7.7696 7.7696 7.7696 7.9661 7.9661 7.9661 7.9661 9.2216 9.2216 9.2216 9.2216 9.3059 9.3059 11.0584 11.0584 11.1363 11.1363 11.1363 11.1363 11.3456 11.3456 11.4924 11.4924 11.4924 11.4924 11.5695 11.5695 11.5695 11.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2731 0.2731 0.2731 0.2731 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 11777 PWs) bands (ev): -46.0938 -46.0938 -46.0204 -46.0204 -46.0202 -46.0202 -46.0202 -46.0202 -23.7697 -23.7697 -23.7449 -23.7449 -23.7446 -23.7446 -23.5881 -23.5881 -21.8355 -21.8355 -21.7446 -21.7446 -21.7318 -21.7318 -21.7307 -21.7305 -21.5072 -21.5072 -21.5063 -21.5063 -21.4319 -21.4319 -21.4299 -21.4297 -5.2709 -5.2709 -4.3995 -4.3995 -4.3128 -4.3128 -4.3036 -4.3029 -4.2596 -4.2596 -4.0812 -4.0812 -4.0627 -4.0621 -4.0585 -4.0585 3.1087 3.1087 3.1135 3.1220 3.1548 3.1548 3.4118 3.4118 3.9417 3.9861 3.9861 3.9934 4.2456 4.2456 4.9728 4.9728 5.0320 5.0320 5.0638 5.0810 5.4133 5.4133 5.4615 5.4615 5.4849 5.5172 5.5748 5.5748 5.5869 5.7332 5.7602 5.7602 5.9468 5.9468 5.9483 5.9818 6.1762 6.1762 6.4172 6.5254 6.5516 6.5516 6.6876 6.6876 7.4307 7.4307 7.6025 7.6025 7.7641 7.8153 7.9978 7.9978 8.0075 8.0272 9.2099 9.2099 9.2218 9.2370 9.3219 9.3219 10.7474 10.7474 10.7987 10.8468 11.1258 11.1258 11.2284 11.2284 11.2828 11.2993 11.4494 11.4494 11.5714 11.5714 11.5984 11.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4714 0.4714 0.2701 0.1082 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 11762 PWs) bands (ev): -46.0937 -46.0937 -46.0204 -46.0204 -46.0202 -46.0202 -46.0202 -46.0202 -23.7691 -23.7691 -23.7448 -23.7448 -23.7441 -23.7441 -23.5887 -23.5887 -21.8344 -21.8344 -21.7441 -21.7441 -21.7316 -21.7316 -21.7293 -21.7293 -21.5082 -21.5082 -21.5065 -21.5065 -21.4344 -21.4344 -21.4302 -21.4302 -5.0036 -5.0036 -4.6970 -4.6970 -4.3188 -4.3188 -4.3116 -4.3116 -4.3059 -4.3059 -4.0682 -4.0682 -4.0618 -4.0618 -4.0545 -4.0545 3.3840 3.3840 3.4082 3.4082 3.6481 3.6481 3.9317 3.9317 3.9467 3.9467 4.0758 4.0758 4.2998 4.2998 4.5108 4.5108 4.6154 4.6154 4.6588 4.6588 5.2084 5.2084 5.2890 5.2890 5.3246 5.3246 5.3855 5.3855 5.5985 5.5985 5.7450 5.7450 5.8628 5.8628 6.0685 6.0685 6.1554 6.1554 6.3758 6.3758 6.5622 6.5622 6.7215 6.7215 7.1343 7.1343 7.5861 7.5861 7.7306 7.7306 8.1384 8.1384 8.1451 8.1451 9.1752 9.1752 9.2105 9.2105 9.2931 9.2931 10.6042 10.6042 10.6921 10.6921 11.1359 11.1359 11.1891 11.1891 11.2304 11.2304 11.4335 11.4335 11.5913 11.5913 11.6540 11.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9194 0.9194 0.4589 0.4589 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11777 PWs) bands (ev): -46.0938 -46.0938 -46.0204 -46.0204 -46.0202 -46.0202 -46.0202 -46.0202 -23.7697 -23.7697 -23.7449 -23.7449 -23.7446 -23.7446 -23.5881 -23.5881 -21.8355 -21.8355 -21.7446 -21.7446 -21.7318 -21.7318 -21.7307 -21.7305 -21.5072 -21.5072 -21.5063 -21.5063 -21.4319 -21.4319 -21.4299 -21.4297 -5.2709 -5.2709 -4.3995 -4.3995 -4.3128 -4.3128 -4.3036 -4.3029 -4.2596 -4.2596 -4.0812 -4.0812 -4.0627 -4.0621 -4.0585 -4.0585 3.1087 3.1087 3.1135 3.1220 3.1548 3.1548 3.4118 3.4118 3.9417 3.9861 3.9861 3.9934 4.2456 4.2456 4.9728 4.9728 5.0320 5.0320 5.0638 5.0810 5.4133 5.4133 5.4615 5.4615 5.4849 5.5172 5.5748 5.5748 5.5869 5.7332 5.7602 5.7602 5.9468 5.9468 5.9483 5.9818 6.1762 6.1762 6.4172 6.5254 6.5516 6.5516 6.6876 6.6876 7.4307 7.4307 7.6025 7.6025 7.7641 7.8153 7.9978 7.9978 8.0075 8.0272 9.2099 9.2099 9.2218 9.2370 9.3219 9.3219 10.7474 10.7474 10.7987 10.8468 11.1258 11.1258 11.2284 11.2284 11.2828 11.2993 11.4494 11.4494 11.5714 11.5714 11.5984 11.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4715 0.4714 0.2701 0.1082 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11858 PWs) bands (ev): -46.0941 -46.0941 -46.0206 -46.0206 -46.0204 -46.0204 -46.0204 -46.0204 -23.7695 -23.7695 -23.7450 -23.7450 -23.7444 -23.7444 -23.5883 -23.5883 -21.8351 -21.8351 -21.7445 -21.7445 -21.7311 -21.7311 -21.7308 -21.7308 -21.5073 -21.5073 -21.5066 -21.5066 -21.4315 -21.4315 -21.4312 -21.4312 -5.2244 -5.2244 -4.3955 -4.3955 -4.3172 -4.3172 -4.3104 -4.3104 -4.2392 -4.2392 -4.1686 -4.1686 -4.0606 -4.0606 -4.0593 -4.0593 3.1969 3.1969 3.2574 3.2574 3.2663 3.2663 3.3591 3.3591 3.8427 3.8427 4.1802 4.1802 4.3756 4.3756 4.8416 4.8416 4.9052 4.9052 5.2097 5.2097 5.3860 5.3860 5.4511 5.4511 5.5189 5.5189 5.5585 5.5585 5.6417 5.6417 5.6894 5.6894 5.8372 5.8372 5.8981 5.8981 6.0485 6.0485 6.3008 6.3008 6.5896 6.5896 6.7210 6.7210 7.3702 7.3702 7.6041 7.6041 7.6475 7.6475 8.0004 8.0004 8.0937 8.0937 9.1016 9.1016 9.2710 9.2710 9.3691 9.3691 10.5047 10.5047 10.8529 10.8529 10.9187 10.9187 11.0337 11.0337 11.5281 11.5281 11.6378 11.6378 11.7300 11.7300 11.7951 11.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11816 PWs) bands (ev): -46.0939 -46.0939 -46.0206 -46.0206 -46.0203 -46.0203 -46.0203 -46.0203 -23.7693 -23.7685 -23.7450 -23.7449 -23.7443 -23.7436 -23.5889 -23.5889 -21.8349 -21.8332 -21.7455 -21.7427 -21.7310 -21.7307 -21.7297 -21.7297 -21.5084 -21.5080 -21.5073 -21.5065 -21.4347 -21.4335 -21.4315 -21.4315 -4.9557 -4.9539 -4.5984 -4.5957 -4.4457 -4.4428 -4.3218 -4.3214 -4.2891 -4.2860 -4.1893 -4.1843 -4.0535 -4.0535 -4.0067 -4.0000 3.4750 3.4850 3.5425 3.5585 3.5913 3.6123 3.8477 3.9163 4.0468 4.0998 4.2006 4.2016 4.2507 4.2698 4.5924 4.6333 4.6675 4.7784 4.7841 4.8767 5.0621 5.0629 5.1289 5.1516 5.2669 5.4569 5.4738 5.4896 5.5705 5.5972 5.5986 5.6320 5.8038 5.8134 5.8640 5.8866 6.0398 6.1581 6.1748 6.3439 6.4119 6.4521 6.6714 6.6813 6.9749 6.9794 7.3610 7.3746 7.8632 7.8703 8.1449 8.1538 8.1839 8.1854 9.0338 9.0754 9.2713 9.2751 9.3315 9.3873 10.3605 10.3715 10.7328 10.7416 10.8917 10.9277 11.0218 11.0476 11.4765 11.4899 11.5353 11.5412 11.7096 11.7268 11.8077 11.8229 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 0.9999 0.0096 0.0073 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11818 PWs) bands (ev): -46.0939 -46.0939 -46.0206 -46.0206 -46.0203 -46.0203 -46.0203 -46.0203 -23.7695 -23.7687 -23.7449 -23.7449 -23.7445 -23.7437 -23.5887 -23.5887 -21.8353 -21.8335 -21.7456 -21.7428 -21.7314 -21.7311 -21.7298 -21.7298 -21.5080 -21.5080 -21.5069 -21.5065 -21.4345 -21.4330 -21.4311 -21.4307 -5.0612 -5.0597 -4.4958 -4.4890 -4.4497 -4.4426 -4.3165 -4.3154 -4.2993 -4.2966 -4.1642 -4.1607 -4.0540 -4.0538 -3.9965 -3.9911 3.3482 3.3513 3.4292 3.4442 3.6279 3.6581 3.7419 3.8108 3.8589 3.9115 3.9624 4.0284 4.3070 4.3643 4.5514 4.6215 4.8533 4.9054 4.9643 4.9770 5.0332 5.0338 5.2302 5.3036 5.3423 5.4091 5.5057 5.5768 5.5798 5.6514 5.6805 5.7087 5.8945 5.9035 5.9136 5.9399 6.0336 6.1471 6.1751 6.4654 6.4850 6.5691 6.5970 6.7936 6.9597 7.0533 7.4302 7.4658 7.8179 7.8228 8.1215 8.1296 8.1361 8.1471 9.1042 9.1780 9.2218 9.2548 9.2787 9.3879 10.6060 10.6178 10.6497 10.6993 10.9735 11.0169 11.0309 11.0862 11.3763 11.3789 11.4677 11.4767 11.6539 11.6870 11.7099 11.7313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9025 0.2709 0.0318 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11762 PWs) bands (ev): -46.0937 -46.0937 -46.0204 -46.0204 -46.0202 -46.0202 -46.0202 -46.0202 -23.7691 -23.7691 -23.7448 -23.7448 -23.7441 -23.7441 -23.5887 -23.5887 -21.8344 -21.8344 -21.7441 -21.7441 -21.7316 -21.7316 -21.7293 -21.7293 -21.5082 -21.5082 -21.5065 -21.5065 -21.4344 -21.4344 -21.4302 -21.4302 -5.0036 -5.0036 -4.6970 -4.6970 -4.3188 -4.3188 -4.3116 -4.3116 -4.3059 -4.3059 -4.0682 -4.0682 -4.0618 -4.0618 -4.0544 -4.0544 3.3840 3.3840 3.4082 3.4082 3.6481 3.6481 3.9317 3.9317 3.9467 3.9467 4.0758 4.0758 4.2998 4.2998 4.5108 4.5108 4.6154 4.6154 4.6588 4.6588 5.2084 5.2084 5.2890 5.2890 5.3246 5.3246 5.3855 5.3855 5.5984 5.5984 5.7450 5.7450 5.8628 5.8628 6.0685 6.0685 6.1554 6.1554 6.3758 6.3758 6.5622 6.5622 6.7215 6.7215 7.1343 7.1343 7.5861 7.5861 7.7306 7.7306 8.1384 8.1384 8.1451 8.1451 9.1752 9.1752 9.2105 9.2105 9.2931 9.2931 10.6042 10.6042 10.6921 10.6921 11.1359 11.1359 11.1891 11.1891 11.2304 11.2304 11.4335 11.4335 11.5913 11.5913 11.6540 11.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9194 0.9194 0.4589 0.4589 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11816 PWs) bands (ev): -46.0939 -46.0939 -46.0206 -46.0206 -46.0203 -46.0203 -46.0203 -46.0203 -23.7693 -23.7685 -23.7450 -23.7449 -23.7443 -23.7436 -23.5889 -23.5889 -21.8349 -21.8332 -21.7455 -21.7427 -21.7310 -21.7307 -21.7297 -21.7297 -21.5084 -21.5080 -21.5073 -21.5065 -21.4347 -21.4336 -21.4315 -21.4315 -4.9557 -4.9539 -4.5984 -4.5957 -4.4457 -4.4428 -4.3218 -4.3214 -4.2891 -4.2860 -4.1893 -4.1843 -4.0535 -4.0535 -4.0067 -4.0000 3.4750 3.4850 3.5425 3.5585 3.5913 3.6123 3.8477 3.9163 4.0468 4.0998 4.2006 4.2016 4.2507 4.2698 4.5924 4.6333 4.6675 4.7784 4.7841 4.8767 5.0621 5.0629 5.1289 5.1516 5.2669 5.4569 5.4738 5.4896 5.5705 5.5972 5.5986 5.6319 5.8038 5.8134 5.8640 5.8867 6.0398 6.1581 6.1748 6.3439 6.4119 6.4521 6.6714 6.6813 6.9749 6.9794 7.3610 7.3746 7.8632 7.8703 8.1449 8.1538 8.1839 8.1854 9.0338 9.0754 9.2713 9.2751 9.3315 9.3873 10.3605 10.3714 10.7328 10.7416 10.8917 10.9277 11.0218 11.0476 11.4765 11.4899 11.5353 11.5412 11.7096 11.7268 11.8077 11.8230 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 0.9999 0.0096 0.0073 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11822 PWs) bands (ev): -46.0941 -46.0941 -46.0205 -46.0205 -46.0203 -46.0203 -46.0202 -46.0202 -23.7687 -23.7687 -23.7450 -23.7450 -23.7437 -23.7437 -23.5891 -23.5891 -21.8336 -21.8336 -21.7441 -21.7441 -21.7302 -21.7302 -21.7297 -21.7297 -21.5085 -21.5085 -21.5070 -21.5070 -21.4335 -21.4335 -21.4331 -21.4331 -4.7759 -4.7759 -4.7658 -4.7658 -4.3344 -4.3344 -4.3271 -4.3271 -4.3129 -4.3129 -4.2627 -4.2627 -4.0493 -4.0493 -4.0484 -4.0484 3.3676 3.3676 3.7050 3.7050 3.7616 3.7616 3.8666 3.8666 4.2026 4.2026 4.4504 4.4504 4.5358 4.5358 4.7639 4.7639 4.7903 4.7903 4.8208 4.8208 4.8979 4.8979 5.0348 5.0348 5.1771 5.1771 5.1801 5.1801 5.5924 5.5924 5.6070 5.6070 5.7282 5.7282 5.8338 5.8338 5.8369 5.8369 5.9814 5.9814 6.5051 6.5051 6.6089 6.6089 7.1616 7.1616 7.2920 7.2920 7.7563 7.7563 8.2200 8.2200 8.2403 8.2403 8.9390 8.9390 9.3242 9.3242 9.4173 9.4173 10.0612 10.0612 10.6421 10.6421 10.6775 10.6775 11.3232 11.3232 11.5265 11.5265 11.6025 11.6025 11.6072 11.6072 11.9533 11.9534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 11816 PWs) bands (ev): -46.0939 -46.0939 -46.0206 -46.0206 -46.0203 -46.0203 -46.0203 -46.0203 -23.7693 -23.7685 -23.7450 -23.7449 -23.7443 -23.7436 -23.5889 -23.5889 -21.8349 -21.8332 -21.7455 -21.7427 -21.7310 -21.7307 -21.7297 -21.7297 -21.5084 -21.5080 -21.5073 -21.5065 -21.4347 -21.4336 -21.4315 -21.4315 -4.9557 -4.9539 -4.5984 -4.5957 -4.4457 -4.4428 -4.3218 -4.3214 -4.2891 -4.2860 -4.1893 -4.1843 -4.0535 -4.0535 -4.0067 -4.0001 3.4750 3.4850 3.5425 3.5585 3.5913 3.6123 3.8477 3.9163 4.0468 4.0998 4.2006 4.2016 4.2507 4.2698 4.5924 4.6333 4.6676 4.7784 4.7841 4.8767 5.0621 5.0629 5.1289 5.1516 5.2669 5.4569 5.4738 5.4896 5.5704 5.5972 5.5986 5.6320 5.8038 5.8134 5.8640 5.8867 6.0398 6.1581 6.1748 6.3439 6.4119 6.4521 6.6714 6.6813 6.9749 6.9794 7.3610 7.3746 7.8632 7.8703 8.1449 8.1538 8.1839 8.1854 9.0338 9.0754 9.2713 9.2751 9.3315 9.3873 10.3605 10.3715 10.7328 10.7416 10.8917 10.9277 11.0218 11.0476 11.4765 11.4899 11.5353 11.5412 11.7096 11.7268 11.8077 11.8229 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 0.9999 0.0096 0.0073 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11818 PWs) bands (ev): -46.0939 -46.0939 -46.0206 -46.0206 -46.0203 -46.0203 -46.0203 -46.0203 -23.7695 -23.7687 -23.7450 -23.7449 -23.7445 -23.7437 -23.5887 -23.5887 -21.8353 -21.8335 -21.7456 -21.7428 -21.7314 -21.7310 -21.7298 -21.7298 -21.5081 -21.5080 -21.5069 -21.5065 -21.4345 -21.4330 -21.4311 -21.4307 -5.0612 -5.0597 -4.4958 -4.4890 -4.4497 -4.4426 -4.3165 -4.3154 -4.2993 -4.2966 -4.1642 -4.1607 -4.0540 -4.0538 -3.9965 -3.9911 3.3482 3.3513 3.4292 3.4442 3.6279 3.6581 3.7419 3.8108 3.8589 3.9115 3.9624 4.0284 4.3070 4.3643 4.5514 4.6215 4.8533 4.9055 4.9642 4.9770 5.0332 5.0338 5.2303 5.3036 5.3423 5.4091 5.5057 5.5768 5.5798 5.6514 5.6805 5.7087 5.8945 5.9035 5.9137 5.9399 6.0336 6.1471 6.1751 6.4654 6.4850 6.5691 6.5970 6.7936 6.9597 7.0533 7.4302 7.4658 7.8179 7.8228 8.1215 8.1296 8.1361 8.1471 9.1042 9.1780 9.2218 9.2548 9.2787 9.3879 10.6060 10.6178 10.6497 10.6993 10.9735 11.0169 11.0309 11.0862 11.3763 11.3789 11.4677 11.4767 11.6539 11.6870 11.7099 11.7313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9025 0.2709 0.0318 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 11800 PWs) bands (ev): -46.0939 -46.0939 -46.0205 -46.0205 -46.0202 -46.0202 -46.0202 -46.0202 -23.7693 -23.7681 -23.7451 -23.7448 -23.7442 -23.7432 -23.5892 -23.5891 -21.8349 -21.8324 -21.7461 -21.7419 -21.7302 -21.7301 -21.7299 -21.7299 -21.5085 -21.5083 -21.5077 -21.5065 -21.4353 -21.4333 -21.4331 -21.4316 -4.7432 -4.7298 -4.7089 -4.7032 -4.4938 -4.4808 -4.4749 -4.4674 -4.2509 -4.2419 -4.1880 -4.1809 -4.0627 -4.0567 -3.9855 -3.9789 3.5457 3.6110 3.6127 3.7235 3.7545 3.8031 3.9114 3.9206 4.1253 4.1703 4.2536 4.2813 4.4017 4.4034 4.4828 4.5921 4.6538 4.6646 4.7853 4.8326 4.8351 4.9768 4.9982 5.0121 5.2760 5.3955 5.4498 5.4552 5.5083 5.5392 5.5441 5.6027 5.7551 5.8047 5.8111 5.9018 5.9473 6.1269 6.1370 6.2426 6.4667 6.4820 6.5961 6.6437 6.7313 6.8492 7.1605 7.2625 7.9961 8.0211 8.1432 8.1473 8.2276 8.2291 8.9935 9.0489 9.2523 9.2892 9.3566 9.3935 10.3750 10.3949 10.7003 10.7407 10.8436 10.8783 10.9786 11.0272 11.4072 11.4664 11.5269 11.5530 11.7070 11.7122 11.7520 11.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0379 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.2083 ev ! total energy = -689.59200728 Ry Harris-Foulkes estimate = -689.59200728 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -324.49965524 Ry hartree contribution = 201.43381170 Ry xc contribution = -164.14985632 Ry ewald contribution = -402.37558981 Ry smearing contrib. (-TS) = -0.00071761 Ry convergence has been achieved in 13 iterations Writing output data file NbSeI.save init_run : 7.49s CPU 4.12s WALL ( 1 calls) electrons : 175.81s CPU 114.98s WALL ( 1 calls) Called by init_run: wfcinit : 5.96s CPU 3.19s WALL ( 1 calls) potinit : 0.12s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 140.74s CPU 94.97s WALL ( 13 calls) sum_band : 28.14s CPU 15.07s WALL ( 13 calls) v_of_rho : 0.29s CPU 0.15s WALL ( 14 calls) v_h : 0.04s CPU 0.01s WALL ( 14 calls) v_xc : 0.26s CPU 0.14s WALL ( 14 calls) newd : 6.63s CPU 3.67s WALL ( 14 calls) mix_rho : 0.20s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.19s WALL ( 351 calls) cegterg : 135.71s CPU 92.36s WALL ( 169 calls) Called by sum_band: sum_band:bec : 5.72s CPU 2.90s WALL ( 169 calls) addusdens : 1.75s CPU 1.14s WALL ( 13 calls) Called by *egterg: h_psi : 89.20s CPU 54.45s WALL ( 793 calls) s_psi : 9.52s CPU 5.97s WALL ( 793 calls) g_psi : 0.14s CPU 0.07s WALL ( 611 calls) cdiaghg : 27.76s CPU 24.32s WALL ( 780 calls) cegterg:over : 4.60s CPU 3.91s WALL ( 611 calls) cegterg:upda : 4.19s CPU 2.89s WALL ( 611 calls) cegterg:last : 0.91s CPU 0.92s WALL ( 169 calls) cdiaghg:chol : 1.24s CPU 1.11s WALL ( 780 calls) cdiaghg:inve : 0.80s CPU 0.78s WALL ( 780 calls) cdiaghg:para : 1.83s CPU 1.68s WALL ( 1560 calls) Called by h_psi: h_psi:vloc : 70.32s CPU 42.85s WALL ( 793 calls) h_psi:vnl : 18.68s CPU 11.46s WALL ( 793 calls) add_vuspsi : 10.64s CPU 6.46s WALL ( 793 calls) General routines calbec : 11.91s CPU 6.98s WALL ( 962 calls) fft : 0.86s CPU 0.51s WALL ( 418 calls) ffts : 0.11s CPU 0.05s WALL ( 108 calls) fftw : 80.60s CPU 48.06s WALL ( 271436 calls) interpolate : 0.26s CPU 0.15s WALL ( 108 calls) Parallel routines fft_scatter : 62.30s CPU 37.61s WALL ( 271962 calls) PWSCF : 3m 9.52s CPU 2m 9.02s WALL This run was terminated on: 23:21:43 24Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=