Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 19 5 592 327 55 Max 29 20 6 594 336 59 Sum 1027 685 211 21331 11935 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.8036 a.u. unit-cell volume = 336.0277 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 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)= 7.803630 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sb 5.00 121.76000 Sb( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 21331 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11935 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 26) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 593) G-vector shells 0.00 Mb ( 205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 88, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 17.99648, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 24.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.88E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5.3 secs total energy = -160.05732238 Ry Harris-Foulkes estimate = -160.06623385 Ry estimated scf accuracy < 0.01633311 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-05, avg # of iterations = 2.1 total cpu time spent up to now is 6.5 secs total energy = -160.06118330 Ry Harris-Foulkes estimate = -160.06434243 Ry estimated scf accuracy < 0.00532633 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 7.6 secs total energy = -160.06253438 Ry Harris-Foulkes estimate = -160.06253786 Ry estimated scf accuracy < 0.00019352 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.1 total cpu time spent up to now is 8.9 secs total energy = -160.06255874 Ry Harris-Foulkes estimate = -160.06256074 Ry estimated scf accuracy < 0.00000625 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-08, avg # of iterations = 2.9 total cpu time spent up to now is 10.1 secs total energy = -160.06256049 Ry Harris-Foulkes estimate = -160.06256058 Ry estimated scf accuracy < 0.00000038 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.9 total cpu time spent up to now is 11.3 secs total energy = -160.06256056 Ry Harris-Foulkes estimate = -160.06256058 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.1 total cpu time spent up to now is 12.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -5.4376 -5.4376 -5.4376 -5.4376 -4.5980 -4.5980 -4.5980 -4.5980 -4.5740 -4.5740 -2.3230 -2.3230 9.0300 9.0300 9.8725 9.8725 9.8725 9.8725 10.3838 10.3838 15.8121 15.8121 15.9896 15.9896 15.9896 15.9897 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 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 0.1750 ( 1465 PWs) bands (ev): -5.4413 -5.4413 -5.4362 -5.4362 -4.6080 -4.6080 -4.5956 -4.5956 -4.5695 -4.5695 -2.0673 -2.0673 7.3167 7.3167 9.3607 9.3607 9.8913 9.8913 11.9806 11.9806 14.6730 14.6731 15.1642 15.1642 15.1918 15.1919 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 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 0.3499 ( 1477 PWs) bands (ev): -5.4506 -5.4506 -5.4342 -5.4342 -4.6311 -4.6311 -4.5894 -4.5894 -4.5594 -4.5594 -1.3252 -1.3252 4.8176 4.8176 9.5065 9.5065 10.0166 10.0166 12.2947 12.2947 13.1822 13.1822 13.5428 13.5428 14.2626 14.2626 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 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 0.5249 ( 1486 PWs) bands (ev): -5.4587 -5.4587 -5.4337 -5.4337 -4.6496 -4.6496 -4.5836 -4.5836 -4.5514 -4.5514 -0.3075 -0.3075 2.8554 2.8554 9.7680 9.7680 10.2653 10.2653 11.9812 11.9812 12.2387 12.2387 12.4388 12.4388 13.6927 13.6927 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1465 PWs) bands (ev): -5.4413 -5.4413 -5.4362 -5.4362 -4.6080 -4.6080 -4.5956 -4.5956 -4.5695 -4.5695 -2.0673 -2.0673 7.3167 7.3167 9.3607 9.3607 9.8913 9.8913 11.9806 11.9806 14.6730 14.6731 15.1642 15.1642 15.1918 15.1918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1475 PWs) bands (ev): -5.4442 -5.4442 -5.4355 -5.4355 -4.6136 -4.6136 -4.5958 -4.5958 -4.5665 -4.5665 -1.9748 -1.9748 7.6339 7.6339 8.7235 8.7235 9.2069 9.2069 12.5060 12.5060 13.6379 13.6379 14.5626 14.5626 16.0336 16.0336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1487 PWs) bands (ev): -5.4538 -5.4538 -5.4344 -5.4344 -4.6330 -4.6330 -4.5953 -4.5953 -4.5561 -4.5561 -1.3765 -1.3765 5.7197 5.7197 8.5334 8.5334 9.1418 9.1418 11.1017 11.1017 14.1119 14.1119 14.8822 14.8823 15.4836 15.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1478 PWs) bands (ev): -5.4615 -5.4615 -5.4356 -5.4356 -4.6497 -4.6497 -4.5940 -4.5940 -4.5481 -4.5481 -0.3922 -0.3922 3.6108 3.6108 8.5583 8.5583 8.8633 8.8633 10.5936 10.5936 13.9302 13.9302 14.2521 14.2521 15.7886 15.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1489 PWs) bands (ev): -5.4616 -5.4616 -5.4375 -5.4375 -4.6526 -4.6526 -4.5941 -4.5941 -4.5474 -4.5474 0.1442 0.1442 2.7635 2.7635 7.9706 7.9706 9.3567 9.3567 11.0347 11.0347 13.1543 13.1543 13.7630 13.7630 15.9348 15.9348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1483 PWs) bands (ev): -5.4545 -5.4545 -5.4377 -5.4377 -4.6391 -4.6391 -4.5970 -4.5970 -4.5532 -4.5532 -0.7566 -0.7566 4.2019 4.2019 7.7022 7.7022 10.1694 10.1694 11.9830 11.9830 12.6508 12.6508 13.6346 13.6346 16.0995 16.0995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1478 PWs) bands (ev): -5.4462 -5.4462 -5.4365 -5.4365 -4.6198 -4.6198 -4.5973 -4.5973 -4.5624 -4.5624 -1.6405 -1.6405 6.1212 6.1212 8.2270 8.2270 10.3007 10.3007 13.1121 13.1121 13.2396 13.2396 13.5255 13.5255 15.1596 15.1596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1477 PWs) bands (ev): -5.4506 -5.4506 -5.4342 -5.4342 -4.6311 -4.6311 -4.5894 -4.5894 -4.5594 -4.5594 -1.3252 -1.3252 4.8176 4.8176 9.5065 9.5065 10.0166 10.0166 12.2947 12.2947 13.1822 13.1822 13.5428 13.5428 14.2626 14.2626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1487 PWs) bands (ev): -5.4538 -5.4538 -5.4344 -5.4344 -4.6330 -4.6330 -4.5953 -4.5953 -4.5561 -4.5561 -1.3765 -1.3765 5.7197 5.7197 8.5334 8.5334 9.1418 9.1418 11.1017 11.1017 14.1119 14.1119 14.8822 14.8823 15.4836 15.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1487 PWs) bands (ev): -5.4717 -5.4717 -5.4308 -5.4308 -4.6554 -4.6554 -4.5958 -4.5958 -4.5418 -4.5418 -0.9146 -0.9146 6.1644 6.1644 7.6410 7.6410 8.0942 8.0942 8.9577 8.9577 13.3376 13.3376 17.0198 17.0198 17.2049 17.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1496 PWs) bands (ev): -5.4846 -5.4846 -5.4309 -5.4309 -4.6693 -4.6693 -4.5980 -4.5980 -4.5324 -4.5324 -0.0468 -0.0468 4.7472 4.7472 6.8115 6.8115 7.6750 7.6750 8.8579 8.8579 13.6970 13.6970 16.6508 16.6508 17.1106 17.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1497 PWs) bands (ev): -5.4800 -5.4800 -5.4355 -5.4355 -4.6661 -4.6661 -4.6034 -4.6034 -4.5356 -4.5356 0.7193 0.7193 3.4819 3.4819 5.8222 5.8222 8.0824 8.0824 9.6625 9.6625 15.2272 15.2272 15.5351 15.5351 16.6791 16.6791 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 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1496 PWs) bands (ev): -5.4642 -5.4642 -5.4405 -5.4405 -4.6504 -4.6504 -4.6070 -4.6070 -4.5449 -4.5449 0.1843 0.1843 3.7333 3.7333 5.9581 5.9581 9.0357 9.0357 10.6466 10.6466 13.9953 13.9953 15.3397 15.3397 16.8877 16.8877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1483 PWs) bands (ev): -5.4545 -5.4545 -5.4377 -5.4377 -4.6391 -4.6391 -4.5970 -4.5970 -4.5532 -4.5532 -0.7566 -0.7566 4.2019 4.2019 7.7022 7.7022 10.1694 10.1694 11.9830 11.9830 12.6508 12.6508 13.6346 13.6346 16.0995 16.0995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1486 PWs) bands (ev): -5.4587 -5.4587 -5.4337 -5.4337 -4.6496 -4.6496 -4.5836 -4.5836 -4.5514 -4.5514 -0.3075 -0.3075 2.8554 2.8554 9.7680 9.7680 10.2653 10.2653 11.9812 11.9812 12.2387 12.2387 12.4388 12.4388 13.6927 13.6927 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1478 PWs) bands (ev): -5.4615 -5.4615 -5.4356 -5.4356 -4.6497 -4.6497 -4.5940 -4.5940 -4.5481 -4.5481 -0.3922 -0.3922 3.6108 3.6108 8.5583 8.5583 8.8633 8.8633 10.5936 10.5936 13.9302 13.9302 14.2521 14.2521 15.7886 15.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1496 PWs) bands (ev): -5.4846 -5.4846 -5.4309 -5.4309 -4.6693 -4.6693 -4.5980 -4.5980 -4.5324 -4.5324 -0.0468 -0.0468 4.7472 4.7472 6.8115 6.8115 7.6750 7.6750 8.8579 8.8579 13.6970 13.6970 16.6508 16.6508 17.1106 17.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1500 PWs) bands (ev): -5.5067 -5.5067 -5.4271 -5.4271 -4.6856 -4.6856 -4.5968 -4.5968 -4.5174 -4.5174 0.5963 0.5963 4.7759 4.7759 6.6754 6.6754 6.9587 6.9587 7.3938 7.3938 12.7272 12.7272 18.4002 18.4002 19.0829 19.0829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1498 PWs) bands (ev): -5.5038 -5.5038 -5.4290 -5.4290 -4.6837 -4.6837 -4.5995 -4.5995 -4.5201 -4.5201 1.0172 1.0172 4.5361 4.5361 4.9921 4.9921 7.3012 7.3012 8.4013 8.4013 13.4093 13.4093 17.6546 17.6546 18.4672 18.4672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1497 PWs) bands (ev): -5.4800 -5.4800 -5.4355 -5.4355 -4.6661 -4.6661 -4.6034 -4.6034 -4.5356 -4.5356 0.7193 0.7193 3.4819 3.4819 5.8222 5.8222 8.0824 8.0824 9.6625 9.6625 15.2272 15.2272 15.5351 15.5351 16.6791 16.6791 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 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1489 PWs) bands (ev): -5.4616 -5.4616 -5.4375 -5.4375 -4.6526 -4.6526 -4.5941 -4.5941 -4.5474 -4.5474 0.1442 0.1442 2.7635 2.7635 7.9706 7.9706 9.3567 9.3567 11.0347 11.0347 13.1543 13.1543 13.7630 13.7630 15.9348 15.9348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1487 PWs) bands (ev): -5.4538 -5.4538 -5.4344 -5.4344 -4.6330 -4.6330 -4.5953 -4.5953 -4.5561 -4.5561 -1.3765 -1.3765 5.7197 5.7197 8.5334 8.5334 9.1418 9.1418 11.1017 11.1017 14.1119 14.1119 14.8822 14.8823 15.4836 15.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1478 PWs) bands (ev): -5.4462 -5.4462 -5.4365 -5.4365 -4.6198 -4.6198 -4.5973 -4.5973 -4.5624 -4.5624 -1.6405 -1.6405 6.1212 6.1212 8.2270 8.2270 10.3007 10.3007 13.1121 13.1121 13.2396 13.2396 13.5255 13.5255 15.1596 15.1596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1495 PWs) bands (ev): -5.4647 -5.4647 -5.4351 -5.4351 -4.6494 -4.6494 -4.5989 -4.5989 -4.5464 -4.5464 -0.6286 -0.6286 4.8245 4.8245 7.1080 7.1080 8.6235 8.6235 10.7260 10.7260 14.0740 14.0740 14.6111 14.6111 16.2732 16.2732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1499 PWs) bands (ev): -5.4707 -5.4707 -5.4377 -5.4377 -4.6590 -4.6590 -4.6019 -4.6019 -4.5418 -4.5418 0.3491 0.3491 3.4937 3.4937 6.6965 6.6965 7.5473 7.5473 11.5869 11.5869 12.9592 12.9592 15.8852 15.8852 16.9618 16.9618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1478 PWs) bands (ev): -5.4615 -5.4615 -5.4356 -5.4356 -4.6497 -4.6497 -4.5940 -4.5940 -4.5481 -4.5481 -0.3922 -0.3922 3.6108 3.6108 8.5583 8.5583 8.8633 8.8633 10.5936 10.5936 13.9302 13.9302 14.2521 14.2521 15.7886 15.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1483 PWs) bands (ev): -5.4545 -5.4545 -5.4377 -5.4377 -4.6391 -4.6391 -4.5970 -4.5970 -4.5532 -4.5532 -0.7566 -0.7566 4.2019 4.2019 7.7022 7.7022 10.1694 10.1694 11.9830 11.9830 12.6508 12.6508 13.6346 13.6346 16.0995 16.0995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1495 PWs) bands (ev): -5.4647 -5.4647 -5.4351 -5.4351 -4.6494 -4.6494 -4.5989 -4.5989 -4.5464 -4.5464 -0.6286 -0.6286 4.8245 4.8245 7.1080 7.1080 8.6235 8.6235 10.7260 10.7260 14.0740 14.0740 14.6111 14.6111 16.2732 16.2732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1496 PWs) bands (ev): -5.4846 -5.4846 -5.4309 -5.4309 -4.6693 -4.6693 -4.5980 -4.5980 -4.5324 -4.5324 -0.0468 -0.0468 4.7472 4.7472 6.8115 6.8115 7.6750 7.6750 8.8579 8.8579 13.6970 13.6970 16.6508 16.6508 17.1106 17.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1492 PWs) bands (ev): -5.4924 -5.4924 -5.4319 -5.4319 -4.6764 -4.6764 -4.6004 -4.6004 -4.5282 -4.5282 0.7500 0.7500 4.3929 4.3929 5.6722 5.6722 6.4287 6.4287 9.9286 9.9286 14.0608 14.0608 15.5296 15.5296 18.9141 18.9142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1494 PWs) bands (ev): -5.4837 -5.4837 -5.4361 -5.4361 -4.6705 -4.6705 -4.6035 -4.6035 -4.5345 -4.5345 1.0058 1.0058 3.9323 3.9323 5.2543 5.2543 6.4891 6.4891 11.3029 11.3029 13.9396 13.9396 15.8176 15.8176 16.9818 16.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1499 PWs) bands (ev): -5.4707 -5.4707 -5.4377 -5.4377 -4.6590 -4.6590 -4.6019 -4.6019 -4.5418 -4.5418 0.3491 0.3491 3.4937 3.4937 6.6965 6.6965 7.5473 7.5473 11.5869 11.5869 12.9592 12.9592 15.8852 15.8852 16.9618 16.9618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1489 PWs) bands (ev): -5.4616 -5.4616 -5.4375 -5.4375 -4.6526 -4.6526 -4.5941 -4.5941 -4.5474 -4.5474 0.1442 0.1442 2.7635 2.7635 7.9706 7.9706 9.3567 9.3567 11.0347 11.0347 13.1543 13.1543 13.7630 13.7630 15.9348 15.9348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1499 PWs) bands (ev): -5.4707 -5.4707 -5.4377 -5.4377 -4.6590 -4.6590 -4.6019 -4.6019 -4.5418 -4.5418 0.3491 0.3491 3.4937 3.4937 6.6965 6.6965 7.5473 7.5473 11.5869 11.5869 12.9592 12.9592 15.8852 15.8852 16.9618 16.9618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1492 PWs) bands (ev): -5.4924 -5.4924 -5.4319 -5.4319 -4.6764 -4.6764 -4.6004 -4.6004 -4.5282 -4.5282 0.7500 0.7500 4.3929 4.3929 5.6722 5.6722 6.4287 6.4287 9.9286 9.9286 14.0608 14.0608 15.5296 15.5296 18.9142 18.9142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1498 PWs) bands (ev): -5.5038 -5.5038 -5.4290 -5.4290 -4.6837 -4.6837 -4.5995 -4.5995 -4.5201 -4.5201 1.0172 1.0172 4.5361 4.5361 4.9921 4.9921 7.3012 7.3012 8.4013 8.4013 13.4093 13.4093 17.6546 17.6546 18.4672 18.4672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1497 PWs) bands (ev): -5.4800 -5.4800 -5.4355 -5.4355 -4.6661 -4.6661 -4.6034 -4.6034 -4.5356 -4.5356 0.7193 0.7193 3.4819 3.4819 5.8222 5.8222 8.0824 8.0824 9.6625 9.6625 15.2272 15.2272 15.5351 15.5351 16.6791 16.6791 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 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1499 PWs) bands (ev): -5.4707 -5.4707 -5.4377 -5.4377 -4.6590 -4.6590 -4.6019 -4.6019 -4.5418 -4.5418 0.3491 0.3491 3.4937 3.4937 6.6965 6.6965 7.5473 7.5473 11.5869 11.5869 12.9592 12.9592 15.8852 15.8852 16.9618 16.9618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1496 PWs) bands (ev): -5.4642 -5.4642 -5.4405 -5.4405 -4.6504 -4.6504 -4.6070 -4.6070 -4.5449 -4.5449 0.1843 0.1843 3.7333 3.7333 5.9581 5.9581 9.0357 9.0357 10.6466 10.6466 13.9953 13.9953 15.3397 15.3397 16.8877 16.8877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1494 PWs) bands (ev): -5.4837 -5.4837 -5.4361 -5.4361 -4.6705 -4.6705 -4.6035 -4.6035 -4.5345 -4.5345 1.0058 1.0058 3.9323 3.9323 5.2543 5.2543 6.4891 6.4891 11.3029 11.3029 13.9395 13.9396 15.8176 15.8176 16.9818 16.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6948 ev ! total energy = -160.06256057 Ry Harris-Foulkes estimate = -160.06256057 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -44.00968248 Ry hartree contribution = 35.94777541 Ry xc contribution = -58.56743474 Ry ewald contribution = -93.43317674 Ry smearing contrib. (-TS) = -0.00004202 Ry convergence has been achieved in 7 iterations Writing output data file InSb.save init_run : 0.42s CPU 0.47s WALL ( 1 calls) electrons : 9.20s CPU 9.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.26s CPU 0.29s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.38s CPU 7.79s WALL ( 8 calls) sum_band : 1.57s CPU 1.60s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.26s CPU 0.25s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 748 calls) cegterg : 7.06s CPU 7.39s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.70s WALL ( 352 calls) addusdens : 0.13s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 3.66s CPU 3.89s WALL ( 1391 calls) s_psi : 0.20s CPU 0.22s WALL ( 1391 calls) g_psi : 0.01s CPU 0.01s WALL ( 995 calls) cdiaghg : 2.90s CPU 2.93s WALL ( 1303 calls) cegterg:over : 0.16s CPU 0.19s WALL ( 995 calls) cegterg:upda : 0.12s CPU 0.15s WALL ( 995 calls) cegterg:last : 0.07s CPU 0.06s WALL ( 353 calls) cdiaghg:chol : 0.13s CPU 0.16s WALL ( 1303 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1303 calls) cdiaghg:para : 0.21s CPU 0.21s WALL ( 2606 calls) Called by h_psi: h_psi:vloc : 3.20s CPU 3.39s WALL ( 1391 calls) h_psi:vnl : 0.46s CPU 0.50s WALL ( 1391 calls) add_vuspsi : 0.26s CPU 0.29s WALL ( 1391 calls) General routines calbec : 0.28s CPU 0.27s WALL ( 1743 calls) fft : 0.03s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 3.51s CPU 3.71s WALL ( 117012 calls) interpolate : 0.00s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 2.15s CPU 2.33s WALL ( 117318 calls) PWSCF : 12.08s CPU 14.45s WALL This run was terminated on: 19:49: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=