Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:50: 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), 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 47 35 10 1844 1208 178 Max 48 36 11 1851 1229 182 Sum 3427 2587 733 133019 87795 12939 bravais-lattice index = 14 lattice parameter (alat) = 14.3512 a.u. unit-cell volume = 2090.0148 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 14.351197 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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: 133019 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 87795 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 314, 148) NL pseudopotentials 1.30 Mb ( 157, 544) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.00 Mb ( 638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 314, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.46 Mb ( 544, 2, 148) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.99719, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 63.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.7 secs total energy = -942.68936821 Ry Harris-Foulkes estimate = -942.99656790 Ry estimated scf accuracy < 0.46149651 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 5.2 total cpu time spent up to now is 42.1 secs total energy = -942.65958186 Ry Harris-Foulkes estimate = -943.01132522 Ry estimated scf accuracy < 0.74436239 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.2 total cpu time spent up to now is 53.6 secs total energy = -942.80577353 Ry Harris-Foulkes estimate = -942.90339382 Ry estimated scf accuracy < 0.28911206 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.2 secs total energy = -942.85132682 Ry Harris-Foulkes estimate = -942.86672846 Ry estimated scf accuracy < 0.04195123 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 2.5 total cpu time spent up to now is 74.1 secs total energy = -942.85913956 Ry Harris-Foulkes estimate = -942.85955052 Ry estimated scf accuracy < 0.00120711 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-07, avg # of iterations = 4.4 total cpu time spent up to now is 85.9 secs total energy = -942.85937460 Ry Harris-Foulkes estimate = -942.85938811 Ry estimated scf accuracy < 0.00003417 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 97.8 secs total energy = -942.85937988 Ry Harris-Foulkes estimate = -942.85939755 Ry estimated scf accuracy < 0.00007334 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.2 total cpu time spent up to now is 107.6 secs total energy = -942.85938902 Ry Harris-Foulkes estimate = -942.85938949 Ry estimated scf accuracy < 0.00000195 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 2.3 total cpu time spent up to now is 117.2 secs total energy = -942.85938938 Ry Harris-Foulkes estimate = -942.85938937 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 3.3 total cpu time spent up to now is 129.8 secs total energy = -942.85938939 Ry Harris-Foulkes estimate = -942.85938940 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-12, avg # of iterations = 3.0 total cpu time spent up to now is 141.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -9.1767 -9.1767 -7.6094 -7.6094 -6.9077 -6.9077 -6.8816 -6.8816 -6.8815 -6.8815 -6.4632 -6.4632 -6.4135 -6.4135 -6.4134 -6.4134 -3.7308 -3.7308 0.1699 0.1699 0.1699 0.1699 0.2947 0.2947 0.3218 0.3218 0.5090 0.5090 0.5090 0.5090 1.5818 1.5818 1.5977 1.5977 1.5977 1.5977 1.7578 1.7578 1.9612 1.9612 1.9612 1.9612 2.3848 2.3848 2.4122 2.4122 2.4122 2.4122 2.9568 2.9568 2.9568 2.9568 2.9961 2.9961 4.2732 4.2732 4.2732 4.2732 4.3089 4.3089 4.3577 4.3577 4.3955 4.3955 4.3955 4.3955 4.5713 4.5713 4.5784 4.5784 4.5784 4.5784 4.6064 4.6064 4.6602 4.6602 4.6602 4.6602 4.7666 4.7666 4.7976 4.7976 4.7995 4.7995 4.7995 4.7995 4.8396 4.8396 4.8475 4.8475 4.8475 4.8475 4.9839 4.9839 4.9839 4.9839 4.9918 4.9918 5.2531 5.2531 5.2531 5.2531 5.3103 5.3103 5.3103 5.3103 5.3572 5.3572 5.5888 5.5888 5.5888 5.5888 6.4111 6.4111 6.4111 6.4111 6.4324 6.4324 6.4824 6.4824 8.4228 8.4228 8.4228 8.4228 8.4481 8.4481 8.8683 8.8683 9.0863 9.0863 9.4351 9.4351 9.4351 9.4351 9.9297 9.9297 9.9297 9.9297 10.4126 10.4126 10.5118 10.5118 10.5118 10.5118 11.1345 11.1345 12.1651 12.1651 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 11017 PWs) bands (ev): -9.0212 -9.0212 -7.9448 -7.9448 -7.1093 -7.1093 -6.9731 -6.9731 -6.9544 -6.9544 -6.3559 -6.3559 -6.3234 -6.3234 -6.0642 -6.0642 -3.2879 -3.2879 -0.7302 -0.7302 0.0874 0.0874 0.1502 0.1502 0.2456 0.2456 0.6203 0.6203 0.6849 0.6849 1.2788 1.2788 1.3188 1.3188 1.6939 1.6939 1.7752 1.7752 1.8410 1.8410 2.3529 2.3529 2.6368 2.6368 2.7074 2.7074 2.7505 2.7505 2.9843 2.9843 2.9978 2.9978 3.0259 3.0259 4.0091 4.0091 4.0980 4.0980 4.1392 4.1392 4.3137 4.3137 4.3184 4.3184 4.4046 4.4046 4.5241 4.5241 4.5307 4.5307 4.5781 4.5781 4.5908 4.5908 4.6146 4.6146 4.6954 4.6954 4.7053 4.7053 4.7653 4.7653 4.7766 4.7766 4.7913 4.7913 4.8666 4.8666 4.9041 4.9041 4.9059 4.9059 5.0053 5.0053 5.0456 5.0456 5.1181 5.1181 5.2307 5.2307 5.3007 5.3007 5.3055 5.3055 5.3762 5.3762 5.3863 5.3863 5.5256 5.5256 5.5336 5.5336 6.1992 6.1992 6.7777 6.7777 6.8113 6.8113 6.9249 6.9249 8.0310 8.0310 8.0319 8.0319 8.1904 8.1904 9.3002 9.3002 9.5688 9.5688 9.7846 9.7846 9.8108 9.8108 10.1079 10.1079 10.3312 10.3312 10.3645 10.3645 10.3932 10.3932 10.4855 10.4855 10.5761 10.5761 11.6485 11.6488 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 0.3821 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10994 PWs) bands (ev): -8.6553 -8.6553 -8.4770 -8.4770 -7.1827 -7.1827 -7.0299 -7.0299 -7.0106 -7.0106 -6.2816 -6.2816 -6.2497 -6.2497 -5.8581 -5.8581 -2.1680 -2.1680 -2.1501 -2.1501 0.0585 0.0585 0.2048 0.2048 0.3014 0.3014 0.5221 0.5221 0.5275 0.5275 1.2337 1.2337 1.2585 1.2585 1.6131 1.6131 1.7030 1.7030 1.9973 1.9973 2.3104 2.3104 2.7304 2.7304 2.8033 2.8033 3.0577 3.0577 3.0676 3.0676 3.0737 3.0737 3.5813 3.5813 3.6904 3.6904 3.9307 3.9307 3.9931 3.9931 4.1584 4.1584 4.1776 4.1776 4.3979 4.3979 4.5044 4.5044 4.5569 4.5569 4.5824 4.5824 4.5990 4.5990 4.6189 4.6189 4.6740 4.6740 4.7291 4.7291 4.7446 4.7446 4.7748 4.7748 4.8184 4.8184 4.8258 4.8258 4.8476 4.8476 4.8788 4.8788 4.9952 4.9952 5.0481 5.0481 5.0655 5.0655 5.1641 5.1641 5.2116 5.2116 5.2515 5.2515 5.4785 5.4785 5.5283 5.5283 5.7515 5.7515 5.8012 5.8012 5.9689 5.9689 6.9366 6.9366 6.9697 6.9697 7.7415 7.7415 7.7520 7.7520 7.9611 7.9611 8.2098 8.2098 8.5245 8.5245 9.8862 9.8862 10.0139 10.0139 10.3281 10.3281 10.3327 10.3327 10.3664 10.3664 10.4887 10.4887 10.6684 10.6684 10.7949 10.7949 10.8329 10.8329 10.8439 10.8439 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 0.1288 0.1288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11017 PWs) bands (ev): -9.0211 -9.0211 -7.9448 -7.9448 -7.1094 -7.1094 -6.9731 -6.9731 -6.9543 -6.9543 -6.3559 -6.3559 -6.3233 -6.3233 -6.0643 -6.0643 -3.2879 -3.2879 -0.7302 -0.7302 0.0874 0.0874 0.1502 0.1502 0.2455 0.2455 0.6203 0.6203 0.6849 0.6849 1.2788 1.2788 1.3187 1.3187 1.6940 1.6940 1.7752 1.7752 1.8410 1.8410 2.3529 2.3529 2.6368 2.6368 2.7074 2.7074 2.7505 2.7505 2.9843 2.9843 2.9978 2.9978 3.0259 3.0259 4.0091 4.0091 4.0980 4.0980 4.1392 4.1392 4.3137 4.3137 4.3184 4.3184 4.4046 4.4046 4.5241 4.5241 4.5307 4.5307 4.5781 4.5781 4.5908 4.5908 4.6146 4.6146 4.6954 4.6954 4.7053 4.7053 4.7653 4.7653 4.7766 4.7766 4.7913 4.7913 4.8666 4.8666 4.9040 4.9040 4.9059 4.9059 5.0053 5.0053 5.0456 5.0456 5.1181 5.1181 5.2307 5.2307 5.3007 5.3007 5.3055 5.3055 5.3762 5.3762 5.3863 5.3863 5.5256 5.5256 5.5336 5.5336 6.1992 6.1992 6.7777 6.7777 6.8113 6.8113 6.9249 6.9249 8.0310 8.0310 8.0319 8.0319 8.1904 8.1904 9.3002 9.3002 9.5688 9.5688 9.7846 9.7846 9.8108 9.8108 10.1079 10.1079 10.3312 10.3312 10.3645 10.3645 10.3932 10.3932 10.4855 10.4855 10.5761 10.5761 11.6484 11.6485 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 0.3818 0.3818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11002 PWs) bands (ev): -8.9738 -8.9738 -7.8967 -7.8967 -7.3660 -7.3660 -7.0498 -7.0498 -7.0379 -7.0379 -6.2349 -6.2349 -6.2308 -6.2308 -5.8914 -5.8914 -3.2495 -3.2495 -0.8165 -0.8165 -0.2513 -0.2513 0.3591 0.3591 0.4201 0.4201 0.4371 0.4371 0.7730 0.7730 1.3171 1.3171 1.3197 1.3197 1.6528 1.6528 1.6806 1.6806 1.9477 1.9477 1.9857 1.9857 2.7228 2.7228 2.8051 2.8051 2.9382 2.9382 2.9926 2.9926 3.0141 3.0141 3.0687 3.0687 3.6519 3.6519 4.2220 4.2220 4.2696 4.2696 4.2856 4.2856 4.3143 4.3143 4.3528 4.3528 4.4258 4.4258 4.5266 4.5266 4.5491 4.5491 4.5938 4.5938 4.6088 4.6088 4.6324 4.6324 4.7376 4.7376 4.7687 4.7687 4.7824 4.7824 4.7846 4.7846 4.8578 4.8578 4.8756 4.8756 4.9244 4.9244 5.0311 5.0311 5.0727 5.0727 5.1633 5.1633 5.1935 5.1935 5.2574 5.2574 5.2752 5.2752 5.3309 5.3309 5.6833 5.6833 5.7349 5.7349 5.7870 5.7870 6.2594 6.2594 6.2899 6.2899 6.8361 6.8361 7.3131 7.3131 7.7256 7.7256 7.7554 7.7554 8.6228 8.6228 9.0754 9.0754 9.3432 9.3432 9.7749 9.7749 10.0343 10.0343 10.0768 10.0768 10.2049 10.2049 10.5037 10.5037 10.5692 10.5692 10.7276 10.7276 10.7451 10.7451 11.5650 11.5650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11008 PWs) bands (ev): -8.6564 -8.6564 -8.2886 -8.2886 -7.6831 -7.6831 -7.0883 -7.0883 -6.8576 -6.8576 -6.3258 -6.3258 -6.1703 -6.1703 -5.5505 -5.5505 -2.5727 -2.5727 -1.7614 -1.7614 -0.4267 -0.4267 0.2705 0.2705 0.4024 0.4024 0.6042 0.6042 0.9700 0.9700 1.2188 1.2188 1.2695 1.2695 1.4534 1.4534 1.5502 1.5502 1.8786 1.8786 2.2473 2.2473 2.7213 2.7213 2.8734 2.8734 2.8964 2.8964 3.0039 3.0039 3.1434 3.1434 3.4359 3.4359 3.5147 3.5147 3.9885 3.9885 4.1381 4.1381 4.1954 4.1954 4.3355 4.3355 4.4388 4.4388 4.4877 4.4877 4.5236 4.5236 4.5620 4.5620 4.6066 4.6066 4.6228 4.6228 4.6942 4.6942 4.7282 4.7282 4.7640 4.7640 4.7921 4.7921 4.8197 4.8197 4.8470 4.8470 4.8836 4.8836 4.9313 4.9313 5.0193 5.0193 5.0495 5.0495 5.0703 5.0703 5.1477 5.1477 5.1853 5.1853 5.2482 5.2482 5.3272 5.3272 5.7129 5.7129 5.9339 5.9339 5.9731 5.9731 6.2533 6.2533 6.6308 6.6308 7.0518 7.0518 7.3297 7.3297 7.7534 7.7534 7.7846 7.7846 8.5219 8.5219 8.8461 8.8461 9.2091 9.2091 9.5841 9.5841 10.1447 10.1447 10.4153 10.4153 10.6543 10.6543 10.6898 10.6898 10.7992 10.7992 10.9209 10.9209 11.0026 11.0026 11.1335 11.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11017 PWs) bands (ev): -8.7761 -8.7761 -8.2129 -8.2129 -7.5777 -7.5777 -7.0206 -7.0206 -6.6596 -6.6596 -6.5087 -6.5087 -6.2649 -6.2649 -5.6606 -5.6606 -2.7307 -2.7307 -1.5473 -1.5473 -0.2405 -0.2405 0.0802 0.0802 0.4580 0.4580 0.7065 0.7065 0.9932 0.9932 1.0318 1.0318 1.1608 1.1608 1.5348 1.5348 1.6610 1.6610 2.0703 2.0703 2.1315 2.1315 2.5912 2.5912 2.9051 2.9051 2.9435 2.9435 2.9797 2.9797 3.1267 3.1267 3.5606 3.5606 3.7116 3.7116 3.8952 3.8952 4.0309 4.0309 4.1927 4.1927 4.2450 4.2450 4.4199 4.4199 4.4984 4.4984 4.5554 4.5554 4.5822 4.5822 4.6138 4.6138 4.6253 4.6253 4.6717 4.6717 4.7224 4.7224 4.7889 4.7889 4.8017 4.8017 4.8205 4.8205 4.8534 4.8534 4.8861 4.8861 4.9461 4.9461 5.0140 5.0140 5.0456 5.0456 5.0913 5.0913 5.1415 5.1415 5.1881 5.1881 5.2595 5.2595 5.2966 5.2966 5.6028 5.6028 5.6490 5.6490 6.0165 6.0165 6.2311 6.2311 6.6295 6.6295 7.2064 7.2064 7.2996 7.2996 7.5426 7.5426 7.9785 7.9785 8.2921 8.2921 9.1733 9.1733 9.5362 9.5362 9.7427 9.7427 9.8919 9.8919 10.0552 10.0552 10.3549 10.3549 10.6638 10.6638 10.7530 10.7530 11.0364 11.0364 11.0434 11.0434 11.1020 11.1020 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10994 PWs) bands (ev): -8.6553 -8.6553 -8.4770 -8.4770 -7.1828 -7.1828 -7.0299 -7.0299 -7.0106 -7.0106 -6.2816 -6.2816 -6.2496 -6.2496 -5.8581 -5.8581 -2.1680 -2.1680 -2.1501 -2.1501 0.0584 0.0584 0.2049 0.2049 0.3014 0.3014 0.5221 0.5221 0.5275 0.5275 1.2337 1.2337 1.2585 1.2585 1.6131 1.6131 1.7030 1.7030 1.9974 1.9974 2.3105 2.3105 2.7304 2.7304 2.8033 2.8033 3.0577 3.0577 3.0676 3.0676 3.0737 3.0737 3.5813 3.5813 3.6904 3.6904 3.9308 3.9308 3.9931 3.9931 4.1584 4.1584 4.1775 4.1775 4.3979 4.3979 4.5044 4.5044 4.5569 4.5569 4.5824 4.5824 4.5990 4.5990 4.6190 4.6190 4.6741 4.6741 4.7291 4.7291 4.7446 4.7446 4.7748 4.7748 4.8184 4.8184 4.8258 4.8258 4.8476 4.8476 4.8788 4.8788 4.9952 4.9952 5.0481 5.0481 5.0655 5.0655 5.1641 5.1641 5.2116 5.2116 5.2515 5.2515 5.4785 5.4785 5.5283 5.5283 5.7516 5.7516 5.8013 5.8013 5.9690 5.9690 6.9366 6.9366 6.9697 6.9697 7.7415 7.7415 7.7520 7.7520 7.9612 7.9612 8.2098 8.2098 8.5244 8.5244 9.8862 9.8862 10.0139 10.0139 10.3281 10.3281 10.3327 10.3327 10.3663 10.3663 10.4887 10.4887 10.6684 10.6684 10.7949 10.7949 10.8329 10.8329 10.8439 10.8439 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 0.1287 0.1287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11008 PWs) bands (ev): -8.6564 -8.6564 -8.2886 -8.2886 -7.6831 -7.6831 -7.0883 -7.0883 -6.8576 -6.8576 -6.3258 -6.3258 -6.1703 -6.1703 -5.5505 -5.5505 -2.5727 -2.5727 -1.7614 -1.7614 -0.4267 -0.4267 0.2705 0.2705 0.4024 0.4024 0.6043 0.6043 0.9701 0.9701 1.2188 1.2188 1.2694 1.2694 1.4534 1.4534 1.5503 1.5503 1.8786 1.8786 2.2473 2.2473 2.7213 2.7213 2.8734 2.8734 2.8964 2.8964 3.0039 3.0039 3.1434 3.1434 3.4359 3.4359 3.5146 3.5146 3.9886 3.9886 4.1381 4.1381 4.1954 4.1954 4.3355 4.3355 4.4388 4.4388 4.4878 4.4878 4.5236 4.5236 4.5620 4.5620 4.6066 4.6066 4.6228 4.6228 4.6942 4.6942 4.7282 4.7282 4.7640 4.7640 4.7921 4.7921 4.8197 4.8197 4.8470 4.8470 4.8836 4.8836 4.9313 4.9313 5.0193 5.0193 5.0495 5.0495 5.0704 5.0704 5.1477 5.1477 5.1853 5.1853 5.2482 5.2482 5.3272 5.3272 5.7129 5.7129 5.9339 5.9339 5.9731 5.9731 6.2534 6.2534 6.6308 6.6308 7.0518 7.0518 7.3297 7.3297 7.7534 7.7534 7.7846 7.7846 8.5219 8.5219 8.8461 8.8461 9.2091 9.2091 9.5841 9.5841 10.1446 10.1446 10.4153 10.4153 10.6543 10.6543 10.6898 10.6898 10.7992 10.7992 10.9210 10.9210 11.0026 11.0026 11.1335 11.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10950 PWs) bands (ev): -8.6032 -8.6032 -8.0856 -8.0856 -7.9550 -7.9550 -7.1561 -7.1561 -7.1323 -7.1323 -6.0998 -6.0998 -6.0734 -6.0734 -5.3867 -5.3867 -2.7516 -2.7516 -1.5930 -1.5930 -0.6554 -0.6554 0.2729 0.2729 0.3751 0.3751 0.6757 0.6757 1.1301 1.1301 1.3040 1.3040 1.4069 1.4069 1.4363 1.4363 1.4505 1.4505 1.4798 1.4798 2.6578 2.6578 2.7845 2.7845 2.8016 2.8016 2.8882 2.8882 3.0034 3.0034 3.0311 3.0311 3.0344 3.0344 3.1937 3.1937 4.0390 4.0390 4.2829 4.2829 4.3182 4.3182 4.3952 4.3952 4.4972 4.4972 4.5264 4.5264 4.5395 4.5395 4.5558 4.5558 4.5648 4.5648 4.6953 4.6953 4.7100 4.7100 4.7256 4.7256 4.7636 4.7636 4.7686 4.7686 4.8073 4.8073 4.8553 4.8553 4.9119 4.9119 4.9342 4.9342 4.9490 4.9490 5.0606 5.0606 5.0607 5.0607 5.1759 5.1759 5.1912 5.1912 5.2846 5.2846 5.3288 5.3288 5.9038 5.9038 6.1312 6.1312 6.2024 6.2024 6.4934 6.4934 6.5453 6.5453 6.9534 6.9534 6.9791 6.9791 7.2766 7.2766 8.0563 8.0563 8.7562 8.7562 8.8360 8.8360 8.9216 8.9216 9.3082 9.3082 10.2780 10.2780 10.6696 10.6696 10.7081 10.7081 10.7880 10.7880 10.9379 10.9379 10.9990 10.9990 11.0137 11.0137 11.1112 11.1112 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11008 PWs) bands (ev): -8.6564 -8.6564 -8.2886 -8.2886 -7.6831 -7.6831 -7.0882 -7.0882 -6.8576 -6.8576 -6.3259 -6.3259 -6.1702 -6.1702 -5.5505 -5.5505 -2.5727 -2.5727 -1.7614 -1.7614 -0.4267 -0.4267 0.2706 0.2706 0.4024 0.4024 0.6043 0.6043 0.9701 0.9701 1.2188 1.2188 1.2695 1.2695 1.4534 1.4534 1.5503 1.5503 1.8786 1.8786 2.2473 2.2473 2.7213 2.7213 2.8734 2.8734 2.8964 2.8964 3.0039 3.0039 3.1434 3.1434 3.4359 3.4359 3.5146 3.5146 3.9886 3.9886 4.1381 4.1381 4.1954 4.1954 4.3355 4.3355 4.4388 4.4388 4.4877 4.4877 4.5236 4.5236 4.5620 4.5620 4.6066 4.6066 4.6228 4.6228 4.6942 4.6942 4.7282 4.7282 4.7640 4.7640 4.7921 4.7921 4.8197 4.8197 4.8470 4.8470 4.8836 4.8836 4.9313 4.9313 5.0193 5.0193 5.0495 5.0495 5.0704 5.0704 5.1477 5.1477 5.1853 5.1853 5.2482 5.2482 5.3272 5.3272 5.7129 5.7129 5.9339 5.9339 5.9731 5.9731 6.2534 6.2534 6.6308 6.6308 7.0518 7.0518 7.3297 7.3297 7.7534 7.7534 7.7846 7.7846 8.5219 8.5219 8.8461 8.8461 9.2091 9.2091 9.5841 9.5841 10.1446 10.1446 10.4153 10.4153 10.6543 10.6543 10.6898 10.6898 10.7992 10.7992 10.9209 10.9209 11.0026 11.0026 11.1335 11.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11017 PWs) bands (ev): -8.7761 -8.7761 -8.2129 -8.2129 -7.5778 -7.5778 -7.0206 -7.0206 -6.6597 -6.6597 -6.5087 -6.5087 -6.2648 -6.2648 -5.6606 -5.6606 -2.7307 -2.7307 -1.5473 -1.5473 -0.2405 -0.2405 0.0802 0.0802 0.4580 0.4580 0.7065 0.7065 0.9931 0.9931 1.0318 1.0318 1.1608 1.1608 1.5348 1.5348 1.6610 1.6610 2.0703 2.0703 2.1315 2.1315 2.5912 2.5912 2.9051 2.9051 2.9435 2.9435 2.9797 2.9797 3.1267 3.1267 3.5606 3.5606 3.7116 3.7116 3.8952 3.8952 4.0309 4.0309 4.1927 4.1927 4.2450 4.2450 4.4199 4.4199 4.4984 4.4984 4.5554 4.5554 4.5822 4.5822 4.6138 4.6138 4.6253 4.6253 4.6717 4.6717 4.7224 4.7224 4.7889 4.7889 4.8017 4.8017 4.8205 4.8205 4.8534 4.8534 4.8861 4.8861 4.9461 4.9461 5.0140 5.0140 5.0456 5.0456 5.0913 5.0913 5.1415 5.1415 5.1881 5.1881 5.2595 5.2595 5.2966 5.2966 5.6028 5.6028 5.6490 5.6490 6.0165 6.0165 6.2311 6.2311 6.6295 6.6295 7.2064 7.2064 7.2996 7.2996 7.5426 7.5426 7.9785 7.9785 8.2921 8.2921 9.1733 9.1733 9.5362 9.5362 9.7427 9.7427 9.8919 9.8919 10.0552 10.0552 10.3549 10.3549 10.6638 10.6638 10.7530 10.7530 11.0364 11.0364 11.0434 11.0434 11.1020 11.1020 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10984 PWs) bands (ev): -8.4068 -8.4068 -8.4065 -8.4065 -7.9548 -7.9548 -7.1449 -7.1449 -6.5848 -6.5848 -6.5840 -6.5840 -6.0862 -6.0862 -5.3868 -5.3868 -2.1907 -2.1907 -2.1900 -2.1900 -0.5657 -0.5657 0.0931 0.0931 0.6625 0.6625 0.6716 0.6716 1.1907 1.1907 1.2199 1.2199 1.2442 1.2442 1.2977 1.2977 1.3664 1.3664 1.8255 1.8255 2.5865 2.5865 2.5900 2.5900 2.6628 2.6628 2.6977 2.6977 3.0602 3.0602 3.1784 3.1784 3.5114 3.5114 3.5233 3.5233 4.0016 4.0016 4.0066 4.0066 4.2105 4.2105 4.4763 4.4763 4.4788 4.4788 4.5271 4.5271 4.5623 4.5623 4.5802 4.5802 4.6324 4.6324 4.7282 4.7282 4.7422 4.7422 4.7469 4.7469 4.7482 4.7482 4.7569 4.7569 4.8162 4.8162 4.8435 4.8435 4.8717 4.8717 4.9176 4.9176 4.9448 4.9448 5.0301 5.0301 5.0937 5.0937 5.1002 5.1002 5.1541 5.1541 5.2169 5.2169 5.2204 5.2204 5.8590 5.8590 5.8979 5.8979 6.1803 6.1803 6.4724 6.4724 6.7269 6.7269 6.7353 6.7353 7.2516 7.2516 7.8648 7.8648 8.1886 8.1886 8.1938 8.1938 8.6501 8.6501 9.1765 9.1765 9.5294 9.5294 10.0725 10.0725 10.3920 10.3920 10.6028 10.6028 10.8556 10.8556 10.8934 10.8934 10.9759 10.9759 10.9762 10.9762 11.3150 11.3150 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 0.4139 0.4139 0.3238 0.3238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1838 ev ! total energy = -942.85938940 Ry Harris-Foulkes estimate = -942.85938940 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -484.50416510 Ry hartree contribution = 360.38256851 Ry xc contribution = -334.78788605 Ry ewald contribution = -483.94944594 Ry smearing contrib. (-TS) = -0.00046082 Ry convergence has been achieved in 11 iterations Writing output data file Cu3SbS4.save init_run : 4.01s CPU 4.14s WALL ( 1 calls) electrons : 132.58s CPU 133.95s WALL ( 1 calls) Called by init_run: wfcinit : 3.54s CPU 3.59s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 113.57s CPU 114.55s WALL ( 12 calls) sum_band : 16.56s CPU 16.72s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 2.40s CPU 2.43s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 325 calls) cegterg : 109.48s CPU 110.41s WALL ( 156 calls) Called by sum_band: sum_band:bec : 3.11s CPU 3.09s WALL ( 156 calls) addusdens : 0.87s CPU 0.87s WALL ( 12 calls) Called by *egterg: h_psi : 67.57s CPU 68.42s WALL ( 654 calls) s_psi : 12.36s CPU 12.35s WALL ( 654 calls) g_psi : 0.06s CPU 0.08s WALL ( 485 calls) cdiaghg : 22.34s CPU 22.34s WALL ( 628 calls) cegterg:over : 4.38s CPU 4.43s WALL ( 485 calls) cegterg:upda : 2.70s CPU 2.71s WALL ( 485 calls) cegterg:last : 1.10s CPU 1.10s WALL ( 156 calls) cdiaghg:chol : 1.20s CPU 1.09s WALL ( 628 calls) cdiaghg:inve : 0.78s CPU 0.86s WALL ( 628 calls) cdiaghg:para : 1.73s CPU 1.72s WALL ( 1256 calls) Called by h_psi: h_psi:vloc : 50.57s CPU 51.35s WALL ( 654 calls) h_psi:vnl : 16.87s CPU 16.94s WALL ( 654 calls) add_vuspsi : 9.37s CPU 9.28s WALL ( 654 calls) General routines calbec : 10.21s CPU 10.37s WALL ( 810 calls) fft : 0.14s CPU 0.17s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 58.08s CPU 59.00s WALL ( 304408 calls) interpolate : 0.07s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 36.14s CPU 36.79s WALL ( 304870 calls) PWSCF : 2m23.53s CPU 2m26.89s WALL This run was terminated on: 15:52:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=