Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:39 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 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 32 20 5 734 345 56 Max 33 21 6 739 358 61 Sum 1159 721 211 26469 12627 2109 bravais-lattice index = 14 lattice parameter (alat) = 8.0439 a.u. unit-cell volume = 368.0296 (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 = 40.0000 Ry charge density cutoff = 263.0000 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)= 8.043886 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Sr 10.00 87.62000 Sr( 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: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 96, 24) NL pseudopotentials 0.05 Mb ( 48, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 735) G-vector shells 0.00 Mb ( 237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 96, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 15.99237, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.76E-04, avg # of iterations = 2.5 total cpu time spent up to now is 5.9 secs total energy = -91.42002970 Ry Harris-Foulkes estimate = -91.48414590 Ry estimated scf accuracy < 0.10838233 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-04, avg # of iterations = 4.2 total cpu time spent up to now is 7.4 secs total energy = -91.44595675 Ry Harris-Foulkes estimate = -91.47344757 Ry estimated scf accuracy < 0.05159335 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 2.9 total cpu time spent up to now is 8.7 secs total energy = -91.45782435 Ry Harris-Foulkes estimate = -91.45761075 Ry estimated scf accuracy < 0.00079778 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 6.8 total cpu time spent up to now is 10.8 secs total energy = -91.45800900 Ry Harris-Foulkes estimate = -91.45800951 Ry estimated scf accuracy < 0.00000858 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-08, avg # of iterations = 2.7 total cpu time spent up to now is 12.1 secs total energy = -91.45801225 Ry Harris-Foulkes estimate = -91.45801298 Ry estimated scf accuracy < 0.00000133 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-09, avg # of iterations = 2.4 total cpu time spent up to now is 13.3 secs total energy = -91.45801258 Ry Harris-Foulkes estimate = -91.45801258 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 2.4 total cpu time spent up to now is 14.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -27.5166 -27.5166 -10.2643 -10.2643 -9.1136 -9.1136 -9.1136 -9.1136 -4.9190 -4.9190 5.8069 5.8069 5.9145 5.9145 5.9145 5.9145 9.5510 9.5510 10.3019 10.3019 10.3019 10.3019 10.3269 10.3269 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 0.1750 ( 1546 PWs) bands (ev): -27.5132 -27.5132 -10.2897 -10.2897 -9.1748 -9.1748 -9.1181 -9.1181 -4.7671 -4.7671 5.2017 5.2017 5.5958 5.5958 5.6539 5.6539 10.0897 10.0897 10.6162 10.6162 10.6291 10.6292 10.6448 10.6448 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 0.3499 ( 1573 PWs) bands (ev): -27.5054 -27.5054 -10.3512 -10.3512 -9.2942 -9.2942 -9.1284 -9.1284 -4.4283 -4.4283 4.1364 4.1364 5.1333 5.1333 5.1814 5.1814 10.3990 10.3990 11.5068 11.5068 11.5123 11.5123 12.0428 12.0428 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 ( 1574 PWs) bands (ev): -27.4991 -27.4991 -10.4045 -10.4045 -9.3745 -9.3745 -9.1365 -9.1365 -4.1541 -4.1541 3.4583 3.4583 4.8310 4.8310 4.8722 4.8722 11.0377 11.0377 12.4621 12.4621 12.6687 12.6687 12.6828 12.6828 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 ( 1546 PWs) bands (ev): -27.5132 -27.5132 -10.2897 -10.2897 -9.1748 -9.1748 -9.1181 -9.1181 -4.7671 -4.7671 5.2017 5.2017 5.5958 5.5958 5.6539 5.6539 10.0897 10.0897 10.6162 10.6162 10.6291 10.6291 10.6448 10.6448 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 0.1166 ( 1555 PWs) bands (ev): -27.5120 -27.5120 -10.2960 -10.2960 -9.1777 -9.1777 -9.1330 -9.1330 -4.7399 -4.7399 4.9191 4.9191 5.6800 5.6800 5.7529 5.7529 9.7766 9.7766 10.2359 10.2359 11.0556 11.0556 11.0771 11.0771 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 0.2916 ( 1567 PWs) bands (ev): -27.5057 -27.5057 -10.3400 -10.3400 -9.2642 -9.2642 -9.1465 -9.1465 -4.5196 -4.5196 4.2862 4.2862 5.2943 5.2943 5.4322 5.4322 9.7167 9.7167 11.0843 11.0843 11.8332 11.8332 11.9320 11.9320 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 ( 1574 PWs) bands (ev): -27.4990 -27.4990 -10.3906 -10.3906 -9.3486 -9.3486 -9.1589 -9.1589 -4.2735 -4.2735 3.7732 3.7732 4.8599 4.8599 5.0489 5.0489 10.2983 10.2983 12.2353 12.2353 12.7575 12.7575 12.9493 12.9493 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 ( 1571 PWs) bands (ev): -27.4969 -27.4969 -10.4077 -10.4077 -9.3743 -9.3743 -9.1631 -9.1631 -4.1822 -4.1822 3.5870 3.5870 4.7995 4.7995 4.8542 4.8542 11.1489 11.1489 11.9071 11.9071 12.7637 12.7637 13.3091 13.3091 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 ( 1566 PWs) bands (ev): -27.5010 -27.5010 -10.3772 -10.3772 -9.3299 -9.3299 -9.1535 -9.1535 -4.3163 -4.3163 3.8689 3.8689 4.9249 4.9249 5.0982 5.0982 10.6567 10.6567 11.6477 11.6477 11.9213 11.9213 12.8051 12.8051 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 ( 1562 PWs) bands (ev): -27.5083 -27.5083 -10.3247 -10.3247 -9.2416 -9.2416 -9.1340 -9.1340 -4.5769 -4.5769 4.5286 4.5286 5.2467 5.2467 5.5092 5.5092 10.3473 10.3473 10.7896 10.7896 10.8512 10.8512 11.6214 11.6214 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 ( 1573 PWs) bands (ev): -27.5054 -27.5054 -10.3512 -10.3512 -9.2942 -9.2942 -9.1284 -9.1284 -4.4283 -4.4283 4.1364 4.1364 5.1333 5.1333 5.1814 5.1814 10.3990 10.3990 11.5068 11.5068 11.5123 11.5123 12.0428 12.0428 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 ( 1567 PWs) bands (ev): -27.5057 -27.5057 -10.3400 -10.3400 -9.2642 -9.2642 -9.1465 -9.1465 -4.5196 -4.5196 4.2862 4.2862 5.2943 5.2943 5.4322 5.4322 9.7167 9.7167 11.0843 11.0843 11.8332 11.8332 11.9320 11.9320 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 ( 1572 PWs) bands (ev): -27.5018 -27.5018 -10.3555 -10.3555 -9.2745 -9.2745 -9.1765 -9.1765 -4.5276 -4.5276 4.1788 4.1788 5.4574 5.4574 5.5415 5.5415 8.9305 8.9305 11.1379 11.1379 11.8276 11.8276 12.7733 12.7734 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 0.4082 ( 1586 PWs) bands (ev): -27.4965 -27.4965 -10.3842 -10.3842 -9.3163 -9.3163 -9.1988 -9.1988 -4.4511 -4.4511 4.1723 4.1723 5.1131 5.1131 5.3129 5.3129 9.0775 9.0775 12.0527 12.0527 12.5012 12.5012 13.4062 13.4062 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 ( 1565 PWs) bands (ev): -27.4939 -27.4939 -10.4018 -10.4018 -9.3440 -9.3440 -9.2151 -9.2151 -4.3398 -4.3398 4.1605 4.1605 4.6993 4.6993 5.0329 5.0329 10.0092 10.0092 12.3117 12.3117 13.2180 13.2180 13.3310 13.3310 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 ( 1568 PWs) bands (ev): -27.4959 -27.4959 -10.3980 -10.3980 -9.3498 -9.3498 -9.1967 -9.1967 -4.2759 -4.2759 3.8954 3.8954 4.8477 4.8477 4.8809 4.8809 11.3843 11.3843 11.4202 11.4202 12.3007 12.3007 12.4037 12.4037 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 ( 1566 PWs) bands (ev): -27.5010 -27.5010 -10.3772 -10.3772 -9.3299 -9.3299 -9.1535 -9.1535 -4.3163 -4.3163 3.8689 3.8689 4.9249 4.9249 5.0982 5.0982 10.6567 10.6567 11.6477 11.6477 11.9214 11.9214 12.8053 12.8054 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 ( 1574 PWs) bands (ev): -27.4991 -27.4991 -10.4045 -10.4045 -9.3745 -9.3745 -9.1365 -9.1365 -4.1541 -4.1541 3.4583 3.4583 4.8310 4.8310 4.8722 4.8722 11.0377 11.0377 12.4621 12.4621 12.6687 12.6687 12.6828 12.6828 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 ( 1574 PWs) bands (ev): -27.4990 -27.4990 -10.3906 -10.3906 -9.3486 -9.3486 -9.1589 -9.1589 -4.2735 -4.2735 3.7732 3.7732 4.8599 4.8599 5.0489 5.0489 10.2983 10.2983 12.2353 12.2353 12.7575 12.7575 12.9493 12.9493 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 ( 1586 PWs) bands (ev): -27.4965 -27.4965 -10.3842 -10.3842 -9.3163 -9.3163 -9.1988 -9.1988 -4.4511 -4.4511 4.1723 4.1723 5.1131 5.1131 5.3129 5.3129 9.0775 9.0775 12.0527 12.0527 12.5012 12.5012 13.4062 13.4062 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 ( 1592 PWs) bands (ev): -27.4937 -27.4937 -10.3906 -10.3906 -9.3152 -9.3152 -9.2115 -9.2115 -4.5564 -4.5564 4.3779 4.3779 5.3728 5.3728 5.4667 5.4667 8.4229 8.4229 11.9695 11.9695 12.2629 12.2629 13.8357 13.8357 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 0.4949-0.6999 ( 1582 PWs) bands (ev): -27.4925 -27.4925 -10.3972 -10.3972 -9.3187 -9.3187 -9.2302 -9.2302 -4.5073 -4.5073 4.5054 4.5054 5.0046 5.0046 5.2921 5.2921 8.8399 8.8399 12.5726 12.5726 12.7613 12.7613 13.3745 13.3747 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 ( 1565 PWs) bands (ev): -27.4939 -27.4939 -10.4018 -10.4018 -9.3440 -9.3440 -9.2151 -9.2151 -4.3398 -4.3398 4.1605 4.1605 4.6993 4.6993 5.0329 5.0329 10.0092 10.0092 12.3117 12.3117 13.2180 13.2180 13.3310 13.3310 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 ( 1571 PWs) bands (ev): -27.4969 -27.4969 -10.4077 -10.4077 -9.3743 -9.3743 -9.1631 -9.1631 -4.1822 -4.1822 3.5870 3.5870 4.7995 4.7995 4.8542 4.8542 11.1489 11.1489 11.9071 11.9071 12.7637 12.7637 13.3091 13.3091 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 ( 1567 PWs) bands (ev): -27.5057 -27.5057 -10.3400 -10.3400 -9.2642 -9.2642 -9.1465 -9.1465 -4.5196 -4.5196 4.2862 4.2862 5.2943 5.2943 5.4322 5.4322 9.7167 9.7167 11.0843 11.0843 11.8332 11.8332 11.9320 11.9320 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 ( 1562 PWs) bands (ev): -27.5083 -27.5083 -10.3247 -10.3247 -9.2416 -9.2416 -9.1340 -9.1340 -4.5769 -4.5769 4.5286 4.5286 5.2467 5.2467 5.5092 5.5092 10.3473 10.3473 10.7896 10.7896 10.8512 10.8512 11.6214 11.6214 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 ( 1579 PWs) bands (ev): -27.4999 -27.4999 -10.3736 -10.3736 -9.3128 -9.3128 -9.1754 -9.1754 -4.3941 -4.3941 4.0329 4.0329 5.0444 5.0444 5.2229 5.2229 9.7958 9.7958 11.5742 11.5742 12.5013 12.5014 12.7524 12.7524 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 ( 1575 PWs) bands (ev): -27.4953 -27.4953 -10.3999 -10.3999 -9.3485 -9.3485 -9.2007 -9.2007 -4.2965 -4.2965 3.9619 3.9619 4.8068 4.8068 4.9434 4.9434 10.5262 10.5262 11.7310 11.7310 12.7688 12.7688 13.2700 13.2700 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 ( 1574 PWs) bands (ev): -27.4990 -27.4990 -10.3906 -10.3906 -9.3486 -9.3486 -9.1589 -9.1589 -4.2735 -4.2735 3.7732 3.7732 4.8599 4.8599 5.0489 5.0489 10.2983 10.2983 12.2353 12.2353 12.7575 12.7575 12.9493 12.9493 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 ( 1566 PWs) bands (ev): -27.5010 -27.5010 -10.3772 -10.3772 -9.3299 -9.3299 -9.1535 -9.1535 -4.3163 -4.3163 3.8689 3.8689 4.9249 4.9249 5.0982 5.0982 10.6567 10.6567 11.6477 11.6477 11.9213 11.9213 12.8051 12.8051 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 ( 1579 PWs) bands (ev): -27.4999 -27.4999 -10.3736 -10.3736 -9.3128 -9.3128 -9.1754 -9.1754 -4.3941 -4.3941 4.0329 4.0329 5.0444 5.0444 5.2229 5.2229 9.7958 9.7958 11.5742 11.5742 12.5013 12.5013 12.7523 12.7524 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 ( 1586 PWs) bands (ev): -27.4965 -27.4965 -10.3842 -10.3842 -9.3163 -9.3163 -9.1988 -9.1988 -4.4511 -4.4511 4.1723 4.1723 5.1131 5.1131 5.3129 5.3129 9.0775 9.0775 12.0527 12.0527 12.5012 12.5012 13.4062 13.4062 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 ( 1577 PWs) bands (ev): -27.4934 -27.4934 -10.3966 -10.3966 -9.3185 -9.3185 -9.2334 -9.2334 -4.4416 -4.4416 4.3866 4.3866 4.9337 4.9337 5.0980 5.0980 9.3575 9.3575 12.2843 12.2843 12.5709 12.5709 13.6378 13.6378 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 ( 1581 PWs) bands (ev): -27.4928 -27.4928 -10.4016 -10.4016 -9.3224 -9.3224 -9.2482 -9.2482 -4.3714 -4.3714 4.4013 4.4013 4.6849 4.6849 4.9157 4.9157 10.3692 10.3692 11.4010 11.4010 12.7594 12.7594 13.1973 13.1974 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 ( 1575 PWs) bands (ev): -27.4953 -27.4953 -10.3999 -10.3999 -9.3485 -9.3485 -9.2007 -9.2007 -4.2965 -4.2965 3.9619 3.9619 4.8068 4.8068 4.9434 4.9434 10.5262 10.5262 11.7310 11.7310 12.7688 12.7688 13.2700 13.2700 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 ( 1571 PWs) bands (ev): -27.4969 -27.4969 -10.4077 -10.4077 -9.3743 -9.3743 -9.1631 -9.1631 -4.1822 -4.1822 3.5870 3.5870 4.7995 4.7995 4.8542 4.8542 11.1489 11.1489 11.9071 11.9071 12.7637 12.7637 13.3091 13.3091 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 ( 1575 PWs) bands (ev): -27.4953 -27.4953 -10.3999 -10.3999 -9.3485 -9.3485 -9.2007 -9.2007 -4.2965 -4.2965 3.9619 3.9619 4.8068 4.8068 4.9434 4.9434 10.5262 10.5262 11.7310 11.7310 12.7688 12.7688 13.2700 13.2701 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 ( 1577 PWs) bands (ev): -27.4934 -27.4934 -10.3966 -10.3966 -9.3185 -9.3185 -9.2334 -9.2334 -4.4416 -4.4416 4.3866 4.3866 4.9337 4.9337 5.0980 5.0980 9.3575 9.3575 12.2843 12.2843 12.5709 12.5710 13.6378 13.6386 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 ( 1582 PWs) bands (ev): -27.4925 -27.4925 -10.3972 -10.3972 -9.3187 -9.3187 -9.2302 -9.2302 -4.5073 -4.5073 4.5054 4.5054 5.0046 5.0046 5.2921 5.2921 8.8399 8.8399 12.5726 12.5726 12.7613 12.7613 13.3745 13.3746 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 ( 1565 PWs) bands (ev): -27.4939 -27.4939 -10.4018 -10.4018 -9.3440 -9.3440 -9.2151 -9.2151 -4.3398 -4.3398 4.1605 4.1605 4.6993 4.6993 5.0329 5.0329 10.0092 10.0092 12.3117 12.3117 13.2180 13.2180 13.3310 13.3310 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 ( 1575 PWs) bands (ev): -27.4953 -27.4953 -10.3999 -10.3999 -9.3485 -9.3485 -9.2007 -9.2007 -4.2965 -4.2965 3.9619 3.9619 4.8068 4.8068 4.9434 4.9434 10.5262 10.5262 11.7310 11.7310 12.7688 12.7688 13.2700 13.2701 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 ( 1568 PWs) bands (ev): -27.4959 -27.4959 -10.3980 -10.3980 -9.3498 -9.3498 -9.1967 -9.1967 -4.2759 -4.2759 3.8954 3.8954 4.8477 4.8477 4.8809 4.8809 11.3843 11.3843 11.4202 11.4202 12.3007 12.3007 12.4037 12.4037 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 ( 1581 PWs) bands (ev): -27.4928 -27.4928 -10.4016 -10.4016 -9.3224 -9.3224 -9.2482 -9.2482 -4.3714 -4.3714 4.4013 4.4013 4.6849 4.6849 4.9157 4.9157 10.3692 10.3692 11.4010 11.4010 12.7594 12.7594 13.1974 13.1974 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 7.3931 ev ! total energy = -91.45801260 Ry Harris-Foulkes estimate = -91.45801260 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.67045884 Ry hartree contribution = 13.12064292 Ry xc contribution = -23.59980419 Ry ewald contribution = -66.30839248 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SrS.save init_run : 0.78s CPU 0.83s WALL ( 1 calls) electrons : 11.28s CPU 11.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.29s CPU 0.31s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.28s CPU 9.61s WALL ( 8 calls) sum_band : 1.72s CPU 1.77s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.27s CPU 0.28s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 748 calls) cegterg : 8.96s CPU 9.16s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.70s WALL ( 352 calls) addusdens : 0.15s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 4.78s CPU 4.80s WALL ( 1725 calls) s_psi : 0.19s CPU 0.22s WALL ( 1725 calls) g_psi : 0.01s CPU 0.01s WALL ( 1329 calls) cdiaghg : 3.67s CPU 3.78s WALL ( 1637 calls) cegterg:over : 0.18s CPU 0.21s WALL ( 1329 calls) cegterg:upda : 0.15s CPU 0.17s WALL ( 1329 calls) cegterg:last : 0.07s CPU 0.06s WALL ( 352 calls) cdiaghg:chol : 0.16s CPU 0.20s WALL ( 1637 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 1637 calls) cdiaghg:para : 0.25s CPU 0.27s WALL ( 3274 calls) Called by h_psi: h_psi:vloc : 4.26s CPU 4.28s WALL ( 1725 calls) h_psi:vnl : 0.53s CPU 0.50s WALL ( 1725 calls) add_vuspsi : 0.31s CPU 0.29s WALL ( 1725 calls) General routines calbec : 0.28s CPU 0.27s WALL ( 2077 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.72s CPU 4.67s WALL ( 113184 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.28s CPU 2.38s WALL ( 113490 calls) PWSCF : 14.36s CPU 16.00s WALL This run was terminated on: 21:16:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=