Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:56 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 46 23 7 1272 453 75 Max 47 24 8 1277 464 79 Sum 1675 847 253 45863 16529 2733 bravais-lattice index = 14 lattice parameter (alat) = 7.8193 a.u. unit-cell volume = 338.0514 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 7.819264 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 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Sb 5.00 121.76000 Sb( 1.00) Sc 11.00 44.95590 Sc( 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: 45863 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 118, 24) NL pseudopotentials 0.06 Mb ( 59, 68) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 118, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.99685, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.1 total cpu time spent up to now is 5.6 secs total energy = -117.92588400 Ry Harris-Foulkes estimate = -117.94093431 Ry estimated scf accuracy < 0.02983720 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 4.3 total cpu time spent up to now is 7.4 secs total energy = -117.92537374 Ry Harris-Foulkes estimate = -117.94899507 Ry estimated scf accuracy < 0.05187453 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 3.7 total cpu time spent up to now is 8.9 secs total energy = -117.93726405 Ry Harris-Foulkes estimate = -117.93749476 Ry estimated scf accuracy < 0.00135379 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-06, avg # of iterations = 4.1 total cpu time spent up to now is 10.6 secs total energy = -117.93765662 Ry Harris-Foulkes estimate = -117.93768644 Ry estimated scf accuracy < 0.00010788 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 4.7 total cpu time spent up to now is 12.2 secs total energy = -117.93772596 Ry Harris-Foulkes estimate = -117.93772735 Ry estimated scf accuracy < 0.00000291 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 4.5 total cpu time spent up to now is 13.9 secs total energy = -117.93772750 Ry Harris-Foulkes estimate = -117.93772766 Ry estimated scf accuracy < 0.00000136 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 14.9 secs total energy = -117.93772714 Ry Harris-Foulkes estimate = -117.93772755 Ry estimated scf accuracy < 0.00000112 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-09, avg # of iterations = 1.6 total cpu time spent up to now is 16.0 secs total energy = -117.93772716 Ry Harris-Foulkes estimate = -117.93772726 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 5.0 total cpu time spent up to now is 17.8 secs total energy = -117.93772736 Ry Harris-Foulkes estimate = -117.93772735 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -117.93772728 Ry Harris-Foulkes estimate = -117.93772736 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 19.8 secs total energy = -117.93772729 Ry Harris-Foulkes estimate = -117.93772730 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 4.9 total cpu time spent up to now is 21.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -41.3211 -41.3211 -20.2755 -20.2755 -19.7680 -19.7680 -19.7680 -19.7680 -1.8553 -1.8553 9.2179 9.2179 9.3503 9.3503 9.3503 9.3512 9.3737 9.3737 9.6958 9.6958 10.0658 10.0659 10.0661 10.0661 occupation numbers 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 k = 0.0000 0.0000 0.1750 ( 2079 PWs) bands (ev): -41.3206 -41.3206 -20.2781 -20.2781 -19.7736 -19.7736 -19.7682 -19.7682 -1.6232 -1.6232 7.7156 7.7156 8.3263 8.3263 8.5248 8.5248 9.5846 9.5846 9.5859 9.5859 10.0855 10.0855 11.1085 11.1085 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 0.6792 0.6792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2072 PWs) bands (ev): -41.3195 -41.3195 -20.2842 -20.2842 -19.7859 -19.7859 -19.7685 -19.7685 -0.9912 -0.9912 5.6682 5.6682 7.3510 7.3510 7.6042 7.6042 10.0113 10.0113 10.0117 10.0117 10.3091 10.3091 12.5416 12.5416 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 k = 0.0000 0.0000 0.5249 ( 2066 PWs) bands (ev): -41.3186 -41.3186 -20.2893 -20.2893 -19.7956 -19.7956 -19.7688 -19.7688 -0.2690 -0.2690 4.1533 4.1533 6.8598 6.8598 7.1218 7.1218 10.4458 10.4458 10.4516 10.4516 10.7111 10.7111 12.6410 12.6410 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 k = 0.0000 0.1650-0.0583 ( 2079 PWs) bands (ev): -41.3206 -41.3206 -20.2781 -20.2781 -19.7736 -19.7736 -19.7682 -19.7682 -1.6232 -1.6232 7.7156 7.7156 8.3263 8.3263 8.5248 8.5248 9.5846 9.5846 9.5859 9.5859 10.0855 10.0855 11.1085 11.1085 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 0.6792 0.6792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2081 PWs) bands (ev): -41.3205 -41.3205 -20.2791 -20.2791 -19.7731 -19.7731 -19.7708 -19.7708 -1.5533 -1.5533 7.3802 7.3802 8.3989 8.3989 8.6503 8.6503 9.0608 9.0608 9.7869 9.7869 10.5576 10.5576 10.8333 10.8333 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2079 PWs) bands (ev): -41.3195 -41.3195 -20.2841 -20.2841 -19.7829 -19.7829 -19.7718 -19.7718 -1.0755 -1.0755 6.0973 6.0973 7.4337 7.4337 7.8681 7.8681 9.3453 9.3453 10.0709 10.0709 10.6706 10.6706 11.4356 11.4356 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 k = 0.0000 0.1650 0.4666 ( 2088 PWs) bands (ev): -41.3185 -41.3185 -20.2896 -20.2896 -19.7933 -19.7933 -19.7727 -19.7727 -0.3899 -0.3899 4.6990 4.6990 6.7116 6.7116 7.2363 7.2363 9.8699 9.8699 10.5061 10.5061 10.7717 10.7717 12.1955 12.1955 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 k = 0.0000 0.1650-0.5832 ( 2082 PWs) bands (ev): -41.3182 -41.3182 -20.2913 -20.2913 -19.7965 -19.7965 -19.7729 -19.7729 -0.0940 -0.0940 4.1879 4.1879 6.5333 6.5333 7.0049 7.0049 10.4191 10.4191 10.4831 10.4831 10.6968 10.6968 12.2375 12.2375 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 k = 0.0000 0.1650-0.4082 ( 2072 PWs) bands (ev): -41.3188 -41.3188 -20.2878 -20.2878 -19.7904 -19.7904 -19.7718 -19.7718 -0.6029 -0.6029 5.1122 5.1122 6.8284 6.8284 7.2069 7.2069 10.0498 10.0498 10.3281 10.3281 10.7125 10.7125 11.7074 11.7074 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 k = 0.0000 0.1650-0.2333 ( 2079 PWs) bands (ev): -41.3199 -41.3199 -20.2820 -20.2820 -19.7802 -19.7802 -19.7699 -19.7699 -1.2638 -1.2638 6.6130 6.6130 7.5701 7.5701 7.8037 7.8037 9.6506 9.6506 10.0093 10.0093 10.6942 10.6942 10.8833 10.8833 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 k = 0.0000 0.3299-0.1166 ( 2072 PWs) bands (ev): -41.3195 -41.3195 -20.2842 -20.2842 -19.7859 -19.7859 -19.7685 -19.7685 -0.9912 -0.9912 5.6682 5.6682 7.3510 7.3510 7.6042 7.6042 10.0113 10.0113 10.0117 10.0117 10.3091 10.3091 12.5416 12.5416 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 k = 0.0000 0.3299 0.0583 ( 2079 PWs) bands (ev): -41.3195 -41.3195 -20.2841 -20.2841 -19.7829 -19.7829 -19.7718 -19.7718 -1.0755 -1.0755 6.0973 6.0973 7.4337 7.4337 7.8681 7.8681 9.3453 9.3453 10.0709 10.0709 10.6706 10.6706 11.4356 11.4356 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 k = 0.0000 0.3299 0.2333 ( 2060 PWs) bands (ev): -41.3188 -41.3188 -20.2876 -20.2876 -19.7855 -19.7855 -19.7771 -19.7771 -0.8213 -0.8213 5.6615 5.6615 7.7398 7.7398 8.0788 8.0788 8.5003 8.5003 10.0031 10.0031 11.0593 11.0593 11.1782 11.1782 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 0.9276 0.9276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2076 PWs) bands (ev): -41.3179 -41.3179 -20.2922 -20.2922 -19.7927 -19.7927 -19.7796 -19.7796 -0.3531 -0.3531 5.1178 5.1178 6.8057 6.8057 7.5469 7.5469 9.0102 9.0102 10.4355 10.4355 10.9026 10.9026 11.1594 11.1594 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 k = 0.0000 0.3299-0.6415 ( 2089 PWs) bands (ev): -41.3175 -41.3175 -20.2942 -20.2942 -19.7959 -19.7959 -19.7809 -19.7809 -0.0004 -0.0004 4.8702 4.8702 5.8688 5.8688 7.1522 7.1522 9.6764 9.6764 10.6323 10.6323 10.8183 10.8183 11.5016 11.5016 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 k = 0.0000 0.3299-0.4666 ( 2091 PWs) bands (ev): -41.3179 -41.3179 -20.2922 -20.2922 -19.7943 -19.7943 -19.7780 -19.7780 -0.1333 -0.1333 4.8740 4.8740 5.9477 5.9477 7.0315 7.0315 10.3127 10.3127 10.4110 10.4110 10.8534 10.8534 11.1292 11.1292 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 k = 0.0000 0.3299-0.2916 ( 2072 PWs) bands (ev): -41.3188 -41.3188 -20.2878 -20.2878 -19.7904 -19.7904 -19.7718 -19.7718 -0.6029 -0.6029 5.1122 5.1122 6.8284 6.8284 7.2069 7.2069 10.0498 10.0498 10.3281 10.3281 10.7125 10.7125 11.7074 11.7074 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 k = 0.0000 0.4949-0.1750 ( 2066 PWs) bands (ev): -41.3186 -41.3186 -20.2893 -20.2893 -19.7956 -19.7956 -19.7688 -19.7688 -0.2690 -0.2690 4.1533 4.1533 6.8598 6.8598 7.1218 7.1218 10.4458 10.4458 10.4516 10.4516 10.7111 10.7111 12.6410 12.6410 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 k = 0.0000 0.4949-0.0000 ( 2088 PWs) bands (ev): -41.3185 -41.3185 -20.2896 -20.2896 -19.7933 -19.7933 -19.7727 -19.7727 -0.3899 -0.3899 4.6990 4.6990 6.7116 6.7116 7.2363 7.2363 9.8699 9.8699 10.5061 10.5061 10.7717 10.7717 12.1955 12.1955 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 k = 0.0000 0.4949 0.1750 ( 2076 PWs) bands (ev): -41.3179 -41.3179 -20.2922 -20.2922 -19.7927 -19.7927 -19.7796 -19.7796 -0.3531 -0.3531 5.1178 5.1178 6.8057 6.8057 7.5469 7.5469 9.0102 9.0102 10.4355 10.4355 10.9026 10.9026 11.1594 11.1594 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 k = 0.0000 0.4949 0.3499 ( 2088 PWs) bands (ev): -41.3172 -41.3172 -20.2952 -20.2952 -19.7965 -19.7965 -19.7824 -19.7824 -0.1917 -0.1917 4.9641 4.9641 7.4927 7.4927 7.8805 7.8805 8.1238 8.1238 10.1891 10.1891 10.9268 10.9268 10.9536 10.9536 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 k = 0.0000 0.4949-0.6999 ( 2089 PWs) bands (ev): -41.3171 -41.3171 -20.2960 -20.2960 -19.7971 -19.7971 -19.7837 -19.7837 -0.0386 -0.0386 5.0188 5.0188 6.4890 6.4890 7.4761 7.4761 8.8423 8.8423 10.6674 10.6676 10.8215 10.8216 10.9278 10.9278 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 k = 0.0000 0.4949-0.5249 ( 2089 PWs) bands (ev): -41.3175 -41.3175 -20.2942 -20.2942 -19.7959 -19.7959 -19.7809 -19.7809 -0.0004 -0.0004 4.8702 4.8702 5.8688 5.8688 7.1522 7.1522 9.6764 9.6764 10.6323 10.6323 10.8183 10.8183 11.5016 11.5016 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 k = 0.0000 0.4949-0.3499 ( 2082 PWs) bands (ev): -41.3182 -41.3182 -20.2913 -20.2913 -19.7965 -19.7965 -19.7729 -19.7729 -0.0940 -0.0940 4.1879 4.1879 6.5333 6.5333 7.0049 7.0049 10.4191 10.4191 10.4831 10.4831 10.6968 10.6968 12.2375 12.2375 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 k = 0.1429 0.2474-0.1750 ( 2079 PWs) bands (ev): -41.3195 -41.3195 -20.2841 -20.2841 -19.7829 -19.7829 -19.7718 -19.7718 -1.0755 -1.0755 6.0973 6.0973 7.4337 7.4337 7.8681 7.8681 9.3453 9.3453 10.0709 10.0709 10.6706 10.6706 11.4356 11.4356 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 k = 0.1429 0.2474-0.0000 ( 2079 PWs) bands (ev): -41.3199 -41.3199 -20.2820 -20.2820 -19.7802 -19.7802 -19.7699 -19.7699 -1.2638 -1.2638 6.6130 6.6130 7.5701 7.5701 7.8037 7.8037 9.6506 9.6506 10.0093 10.0093 10.6942 10.6942 10.8833 10.8833 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 k = 0.1429 0.2474 0.3499 ( 2068 PWs) bands (ev): -41.3185 -41.3185 -20.2889 -20.2889 -19.7895 -19.7895 -19.7756 -19.7756 -0.5866 -0.5866 5.3559 5.3559 6.8185 6.8185 7.2839 7.2839 9.6108 9.6108 10.3960 10.3960 10.9153 10.9153 11.1263 11.1263 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 k = 0.1429 0.2474-0.6999 ( 2074 PWs) bands (ev): -41.3178 -41.3178 -20.2928 -20.2928 -19.7950 -19.7950 -19.7786 -19.7786 -0.0898 -0.0898 4.7477 4.7477 6.1794 6.1794 6.9478 6.9478 10.0720 10.0720 10.5224 10.5224 10.7334 10.7334 11.4567 11.4567 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 k = 0.1429 0.4124-0.2333 ( 2088 PWs) bands (ev): -41.3185 -41.3185 -20.2896 -20.2896 -19.7933 -19.7933 -19.7727 -19.7727 -0.3899 -0.3899 4.6990 4.6990 6.7116 6.7116 7.2363 7.2363 9.8699 9.8699 10.5061 10.5061 10.7717 10.7717 12.1955 12.1956 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 k = 0.1429 0.4124-0.0583 ( 2072 PWs) bands (ev): -41.3188 -41.3188 -20.2878 -20.2878 -19.7904 -19.7904 -19.7718 -19.7718 -0.6029 -0.6029 5.1122 5.1122 6.8284 6.8284 7.2069 7.2069 10.0498 10.0498 10.3281 10.3281 10.7125 10.7125 11.7074 11.7074 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 k = 0.1429 0.4124 0.1166 ( 2068 PWs) bands (ev): -41.3185 -41.3185 -20.2889 -20.2889 -19.7895 -19.7895 -19.7756 -19.7756 -0.5866 -0.5866 5.3559 5.3559 6.8185 6.8185 7.2839 7.2839 9.6108 9.6108 10.3960 10.3960 10.9153 10.9153 11.1263 11.1263 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 k = 0.1429 0.4124 0.2916 ( 2076 PWs) bands (ev): -41.3179 -41.3179 -20.2922 -20.2922 -19.7927 -19.7927 -19.7796 -19.7796 -0.3531 -0.3531 5.1178 5.1178 6.8057 6.8057 7.5469 7.5469 9.0102 9.0102 10.4355 10.4355 10.9026 10.9026 11.1594 11.1594 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 k = 0.1429 0.4124-0.7582 ( 2087 PWs) bands (ev): -41.3173 -41.3173 -20.2950 -20.2950 -19.7954 -19.7954 -19.7833 -19.7833 -0.0601 -0.0601 5.0792 5.0792 6.4329 6.4329 6.8643 6.8643 9.4996 9.4996 10.5725 10.5725 10.7268 10.7268 10.9424 10.9424 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 k = 0.1429 0.4124-0.5832 ( 2102 PWs) bands (ev): -41.3173 -41.3173 -20.2953 -20.2953 -19.7951 -19.7951 -19.7843 -19.7843 0.0632 0.0632 5.3295 5.3295 5.5966 5.5966 6.7003 6.7003 9.9964 9.9964 10.5262 10.5262 10.8779 10.8779 10.9547 10.9547 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 k = 0.1429 0.4124-0.4082 ( 2074 PWs) bands (ev): -41.3178 -41.3178 -20.2928 -20.2928 -19.7950 -19.7950 -19.7786 -19.7786 -0.0898 -0.0898 4.7477 4.7477 6.1794 6.1794 6.9478 6.9478 10.0720 10.0720 10.5224 10.5224 10.7334 10.7334 11.4567 11.4567 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 k = 0.1429-0.5774 0.1166 ( 2082 PWs) bands (ev): -41.3182 -41.3182 -20.2913 -20.2913 -19.7965 -19.7965 -19.7729 -19.7729 -0.0940 -0.0940 4.1879 4.1879 6.5333 6.5333 7.0049 7.0049 10.4191 10.4191 10.4831 10.4831 10.6968 10.6968 12.2375 12.2375 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 k = 0.1429-0.5774 0.4666 ( 2074 PWs) bands (ev): -41.3178 -41.3178 -20.2928 -20.2928 -19.7950 -19.7950 -19.7786 -19.7786 -0.0898 -0.0898 4.7477 4.7477 6.1794 6.1794 6.9478 6.9478 10.0720 10.0720 10.5224 10.5224 10.7334 10.7334 11.4567 11.4567 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 k = 0.1429-0.5774 0.6415 ( 2087 PWs) bands (ev): -41.3173 -41.3173 -20.2950 -20.2950 -19.7954 -19.7954 -19.7833 -19.7833 -0.0601 -0.0601 5.0792 5.0792 6.4329 6.4329 6.8643 6.8643 9.4996 9.4996 10.5725 10.5725 10.7268 10.7268 10.9424 10.9424 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 k = 0.1429-0.5774-0.4082 ( 2089 PWs) bands (ev): -41.3171 -41.3171 -20.2960 -20.2960 -19.7971 -19.7971 -19.7837 -19.7837 -0.0386 -0.0386 5.0188 5.0188 6.4890 6.4890 7.4761 7.4761 8.8423 8.8423 10.6674 10.6674 10.8215 10.8216 10.9278 10.9279 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 k = 0.2857-0.6598 0.0583 ( 2089 PWs) bands (ev): -41.3175 -41.3175 -20.2942 -20.2942 -19.7959 -19.7959 -19.7809 -19.7809 -0.0004 -0.0004 4.8702 4.8702 5.8688 5.8688 7.1522 7.1522 9.6764 9.6764 10.6323 10.6323 10.8183 10.8183 11.5016 11.5016 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 k = 0.2857-0.6598 0.2333 ( 2074 PWs) bands (ev): -41.3178 -41.3178 -20.2928 -20.2928 -19.7950 -19.7950 -19.7786 -19.7786 -0.0898 -0.0898 4.7477 4.7477 6.1794 6.1794 6.9478 6.9478 10.0720 10.0720 10.5224 10.5224 10.7334 10.7334 11.4567 11.4567 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 k = 0.2857-0.6598 0.4082 ( 2091 PWs) bands (ev): -41.3179 -41.3179 -20.2922 -20.2922 -19.7943 -19.7943 -19.7780 -19.7780 -0.1333 -0.1333 4.8740 4.8740 5.9477 5.9477 7.0315 7.0315 10.3127 10.3127 10.4110 10.4110 10.8534 10.8534 11.1292 11.1292 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 k = 0.2857-0.6598-0.2916 ( 2102 PWs) bands (ev): -41.3173 -41.3173 -20.2953 -20.2953 -19.7951 -19.7951 -19.7843 -19.7843 0.0632 0.0632 5.3295 5.3295 5.5966 5.5966 6.7003 6.7003 9.9964 9.9964 10.5262 10.5262 10.8779 10.8779 10.9547 10.9547 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 the Fermi energy is 8.5350 ev ! total energy = -117.93772731 Ry Harris-Foulkes estimate = -117.93772731 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -42.32467838 Ry hartree contribution = 25.60124467 Ry xc contribution = -29.84034850 Ry ewald contribution = -71.37390665 Ry smearing contrib. (-TS) = -0.00003845 Ry convergence has been achieved in 12 iterations Writing output data file ScSb.save init_run : 0.54s CPU 0.60s WALL ( 1 calls) electrons : 18.26s CPU 18.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.38s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.49s CPU 14.95s WALL ( 13 calls) sum_band : 3.12s CPU 3.19s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.57s CPU 0.60s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1188 calls) cegterg : 13.74s CPU 14.11s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.13s WALL ( 572 calls) addusdens : 0.41s CPU 0.42s WALL ( 13 calls) Called by *egterg: h_psi : 7.61s CPU 7.83s WALL ( 2503 calls) s_psi : 0.37s CPU 0.36s WALL ( 2503 calls) g_psi : 0.04s CPU 0.02s WALL ( 1887 calls) cdiaghg : 5.10s CPU 5.23s WALL ( 2415 calls) cegterg:over : 0.32s CPU 0.32s WALL ( 1887 calls) cegterg:upda : 0.28s CPU 0.27s WALL ( 1887 calls) cegterg:last : 0.07s CPU 0.11s WALL ( 572 calls) cdiaghg:chol : 0.26s CPU 0.28s WALL ( 2415 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 2415 calls) cdiaghg:para : 0.39s CPU 0.38s WALL ( 4830 calls) Called by h_psi: h_psi:vloc : 6.86s CPU 7.01s WALL ( 2503 calls) h_psi:vnl : 0.73s CPU 0.81s WALL ( 2503 calls) add_vuspsi : 0.46s CPU 0.46s WALL ( 2503 calls) General routines calbec : 0.35s CPU 0.45s WALL ( 3075 calls) fft : 0.09s CPU 0.10s WALL ( 397 calls) ffts : 0.01s CPU 0.01s WALL ( 104 calls) fftw : 7.55s CPU 7.70s WALL ( 172700 calls) interpolate : 0.04s CPU 0.03s WALL ( 104 calls) Parallel routines fft_scatter : 3.94s CPU 4.03s WALL ( 173201 calls) PWSCF : 21.23s CPU 23.02s WALL This run was terminated on: 21:12:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=