Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:11 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 46 39 11 1273 957 152 Max 47 40 12 1278 976 154 Sum 1687 1405 421 45911 34717 5521 bravais-lattice index = 14 lattice parameter (alat) = 8.7203 a.u. unit-cell volume = 468.8973 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 8.720290 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 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: 45911 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 34717 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 254, 32) NL pseudopotentials 0.12 Mb ( 127, 62) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1274) G-vector shells 0.00 Mb ( 366) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 254, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 23.98738, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 1.2 total cpu time spent up to now is 7.8 secs total energy = -215.74241808 Ry Harris-Foulkes estimate = -215.87983742 Ry estimated scf accuracy < 0.20536247 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 10.5 secs total energy = -215.79602529 Ry Harris-Foulkes estimate = -215.85045224 Ry estimated scf accuracy < 0.10790129 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.1 secs total energy = -215.81825713 Ry Harris-Foulkes estimate = -215.81806317 Ry estimated scf accuracy < 0.00124889 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 3.5 total cpu time spent up to now is 16.1 secs total energy = -215.81837335 Ry Harris-Foulkes estimate = -215.81837466 Ry estimated scf accuracy < 0.00000810 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -215.81837599 Ry Harris-Foulkes estimate = -215.81837496 Ry estimated scf accuracy < 0.00000075 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.0 secs total energy = -215.81837630 Ry Harris-Foulkes estimate = -215.81837628 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -48.3885 -48.3885 -48.3765 -48.3765 -20.4635 -20.4635 -20.4090 -20.4090 -20.2860 -20.2860 -20.2860 -20.2860 -20.2303 -20.2303 -20.2303 -20.2303 -8.2567 -8.2567 1.8378 1.8378 1.9134 1.9134 1.9134 1.9134 4.3981 4.3981 9.6257 9.6257 9.6424 9.6424 9.6424 9.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4354 PWs) bands (ev): -48.3879 -48.3879 -48.3772 -48.3772 -20.4615 -20.4615 -20.4126 -20.4126 -20.2842 -20.2842 -20.2837 -20.2837 -20.2345 -20.2345 -20.2334 -20.2334 -8.2119 -8.2119 1.4233 1.4233 1.8392 1.8392 1.8871 1.8871 4.9958 4.9958 9.3570 9.3570 9.7353 9.7353 9.7460 9.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4344 PWs) bands (ev): -48.3863 -48.3863 -48.3788 -48.3788 -20.4549 -20.4549 -20.4214 -20.4214 -20.2781 -20.2781 -20.2763 -20.2763 -20.2442 -20.2442 -20.2416 -20.2416 -8.1083 -8.1083 0.7208 0.7208 1.7808 1.7808 1.8301 1.8301 5.9900 5.9900 8.8280 8.8280 9.4359 9.4359 9.4429 9.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4359 PWs) bands (ev): -48.3839 -48.3839 -48.3812 -48.3812 -20.4450 -20.4450 -20.4332 -20.4332 -20.2688 -20.2688 -20.2655 -20.2655 -20.2567 -20.2567 -20.2531 -20.2531 -8.0221 -8.0221 0.2928 0.2928 1.7372 1.7372 1.7865 1.7865 6.6206 6.6206 8.4317 8.4317 9.0891 9.0891 9.0952 9.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4354 PWs) bands (ev): -48.3879 -48.3879 -48.3772 -48.3772 -20.4615 -20.4615 -20.4126 -20.4126 -20.2842 -20.2842 -20.2837 -20.2837 -20.2345 -20.2345 -20.2334 -20.2334 -8.2119 -8.2119 1.4233 1.4233 1.8392 1.8392 1.8871 1.8871 4.9958 4.9958 9.3570 9.3570 9.7353 9.7353 9.7460 9.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4364 PWs) bands (ev): -48.3878 -48.3878 -48.3773 -48.3773 -20.4612 -20.4612 -20.4139 -20.4139 -20.2885 -20.2885 -20.2779 -20.2779 -20.2403 -20.2403 -20.2292 -20.2292 -8.1971 -8.1971 1.4051 1.4051 1.7714 1.7714 1.8169 1.8169 5.1737 5.1737 9.2031 9.2031 9.9049 9.9049 9.9113 9.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4354 PWs) bands (ev): -48.3866 -48.3866 -48.3785 -48.3785 -20.4570 -20.4570 -20.4212 -20.4212 -20.2877 -20.2877 -20.2684 -20.2684 -20.2506 -20.2506 -20.2314 -20.2314 -8.1133 -8.1133 0.8942 0.8942 1.6889 1.6889 1.7353 1.7353 5.9733 5.9733 8.7936 8.7936 9.0748 9.0748 9.9395 9.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4336 PWs) bands (ev): -48.3845 -48.3845 -48.3804 -48.3804 -20.4494 -20.4494 -20.4318 -20.4318 -20.2820 -20.2820 -20.2624 -20.2624 -20.2571 -20.2571 -20.2392 -20.2392 -8.0210 -8.0210 0.4604 0.4604 1.5761 1.5761 1.6835 1.6835 6.7405 6.7405 8.0998 8.0998 9.1782 9.1782 9.5577 9.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4346 PWs) bands (ev): -48.3828 -48.3828 -48.3821 -48.3821 -20.4428 -20.4428 -20.4390 -20.4390 -20.2743 -20.2743 -20.2709 -20.2709 -20.2508 -20.2508 -20.2460 -20.2460 -7.9918 -7.9918 0.3473 0.3473 1.4800 1.4800 1.7164 1.7164 7.1606 7.1606 7.7140 7.7140 9.3315 9.3315 9.3467 9.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4343 PWs) bands (ev): -48.3852 -48.3852 -48.3798 -48.3798 -20.4518 -20.4518 -20.4277 -20.4277 -20.2815 -20.2815 -20.2634 -20.2634 -20.2582 -20.2582 -20.2375 -20.2375 -8.0494 -8.0494 0.5860 0.5860 1.5010 1.5010 1.7972 1.7972 6.6321 6.6321 8.3246 8.3246 9.1619 9.1619 9.4580 9.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4361 PWs) bands (ev): -48.3870 -48.3870 -48.3780 -48.3780 -20.4582 -20.4582 -20.4179 -20.4179 -20.2852 -20.2852 -20.2751 -20.2751 -20.2447 -20.2447 -20.2331 -20.2331 -8.1475 -8.1475 1.0433 1.0433 1.6663 1.6663 1.8661 1.8661 5.7012 5.7012 9.1329 9.1330 9.2815 9.2817 10.0700 10.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4344 PWs) bands (ev): -48.3863 -48.3863 -48.3788 -48.3788 -20.4549 -20.4549 -20.4214 -20.4214 -20.2781 -20.2781 -20.2763 -20.2763 -20.2442 -20.2442 -20.2416 -20.2416 -8.1083 -8.1083 0.7208 0.7208 1.7808 1.7808 1.8301 1.8301 5.9900 5.9900 8.8280 8.8280 9.4359 9.4359 9.4429 9.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4354 PWs) bands (ev): -48.3866 -48.3866 -48.3785 -48.3785 -20.4570 -20.4570 -20.4212 -20.4212 -20.2877 -20.2877 -20.2684 -20.2684 -20.2506 -20.2506 -20.2314 -20.2314 -8.1133 -8.1133 0.8942 0.8942 1.6889 1.6889 1.7353 1.7353 5.9733 5.9733 8.7936 8.7936 9.0748 9.0748 9.9395 9.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4340 PWs) bands (ev): -48.3861 -48.3861 -48.3789 -48.3789 -20.4569 -20.4569 -20.4270 -20.4270 -20.2931 -20.2931 -20.2590 -20.2590 -20.2572 -20.2572 -20.2261 -20.2261 -8.0606 -8.0606 0.7755 0.7755 1.5730 1.5730 1.6161 1.6161 6.0959 6.0959 8.4520 8.4520 8.9420 8.9420 10.6278 10.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4339 PWs) bands (ev): -48.3848 -48.3848 -48.3801 -48.3801 -20.4537 -20.4537 -20.4353 -20.4353 -20.2925 -20.2925 -20.2673 -20.2673 -20.2469 -20.2469 -20.2281 -20.2281 -7.9885 -7.9885 0.5667 0.5667 1.3956 1.3956 1.5413 1.5413 6.2784 6.2784 8.3189 8.3189 9.0969 9.0969 10.5783 10.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4350 PWs) bands (ev): -48.3832 -48.3832 -48.3818 -48.3818 -20.4471 -20.4471 -20.4426 -20.4426 -20.2858 -20.2858 -20.2750 -20.2750 -20.2394 -20.2394 -20.2364 -20.2364 -7.9520 -7.9520 0.5831 0.5831 1.0621 1.0621 1.5798 1.5798 6.6963 6.6963 8.2137 8.2137 9.4653 9.4653 10.1596 10.1596 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 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 ( 4345 PWs) bands (ev): -48.3836 -48.3836 -48.3814 -48.3814 -20.4481 -20.4481 -20.4373 -20.4373 -20.2807 -20.2807 -20.2734 -20.2734 -20.2490 -20.2490 -20.2361 -20.2361 -7.9797 -7.9797 0.6346 0.6346 1.0490 1.0490 1.6918 1.6918 7.3166 7.3166 7.7383 7.7383 9.2272 9.2272 9.7909 9.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4343 PWs) bands (ev): -48.3852 -48.3852 -48.3798 -48.3798 -20.4518 -20.4518 -20.4277 -20.4277 -20.2815 -20.2815 -20.2634 -20.2634 -20.2582 -20.2582 -20.2375 -20.2375 -8.0494 -8.0494 0.5860 0.5860 1.5010 1.5010 1.7972 1.7972 6.6321 6.6321 8.3246 8.3246 9.1619 9.1619 9.4580 9.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4359 PWs) bands (ev): -48.3839 -48.3839 -48.3812 -48.3812 -20.4450 -20.4450 -20.4332 -20.4332 -20.2688 -20.2688 -20.2655 -20.2655 -20.2567 -20.2567 -20.2531 -20.2531 -8.0221 -8.0221 0.2928 0.2928 1.7372 1.7372 1.7865 1.7865 6.6206 6.6206 8.4317 8.4317 9.0891 9.0891 9.0952 9.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4336 PWs) bands (ev): -48.3845 -48.3845 -48.3804 -48.3804 -20.4494 -20.4494 -20.4318 -20.4318 -20.2820 -20.2820 -20.2624 -20.2624 -20.2571 -20.2571 -20.2392 -20.2392 -8.0210 -8.0210 0.4604 0.4604 1.5761 1.5761 1.6835 1.6835 6.7405 6.7405 8.0998 8.0998 9.1782 9.1782 9.5577 9.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4339 PWs) bands (ev): -48.3848 -48.3848 -48.3801 -48.3801 -20.4537 -20.4537 -20.4353 -20.4353 -20.2925 -20.2925 -20.2673 -20.2673 -20.2469 -20.2469 -20.2281 -20.2281 -7.9885 -7.9885 0.5667 0.5667 1.3956 1.3956 1.5413 1.5413 6.2784 6.2784 8.3189 8.3189 9.0969 9.0969 10.5783 10.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4320 PWs) bands (ev): -48.3846 -48.3846 -48.3803 -48.3803 -20.4552 -20.4552 -20.4400 -20.4400 -20.2970 -20.2970 -20.2705 -20.2705 -20.2395 -20.2395 -20.2234 -20.2234 -7.9484 -7.9484 0.4491 0.4491 1.4278 1.4278 1.4684 1.4684 5.8252 5.8252 7.9730 7.9730 10.0462 10.0462 11.5038 11.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4332 PWs) bands (ev): -48.3840 -48.3840 -48.3809 -48.3809 -20.4529 -20.4529 -20.4426 -20.4426 -20.2947 -20.2947 -20.2733 -20.2733 -20.2368 -20.2368 -20.2265 -20.2265 -7.9322 -7.9322 0.4920 0.4920 1.2319 1.2319 1.4667 1.4667 6.0050 6.0050 8.1322 8.1322 10.1618 10.1618 11.1315 11.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4350 PWs) bands (ev): -48.3832 -48.3832 -48.3818 -48.3818 -20.4471 -20.4471 -20.4426 -20.4426 -20.2858 -20.2858 -20.2750 -20.2750 -20.2394 -20.2394 -20.2364 -20.2364 -7.9520 -7.9520 0.5831 0.5831 1.0621 1.0621 1.5798 1.5798 6.6963 6.6963 8.2137 8.2137 9.4653 9.4653 10.1596 10.1596 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 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 ( 4346 PWs) bands (ev): -48.3828 -48.3828 -48.3821 -48.3821 -20.4428 -20.4428 -20.4390 -20.4390 -20.2743 -20.2743 -20.2709 -20.2709 -20.2508 -20.2508 -20.2460 -20.2460 -7.9918 -7.9918 0.3473 0.3473 1.4800 1.4800 1.7164 1.7164 7.1606 7.1606 7.7140 7.7140 9.3315 9.3315 9.3467 9.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4354 PWs) bands (ev): -48.3866 -48.3866 -48.3785 -48.3785 -20.4570 -20.4570 -20.4212 -20.4212 -20.2877 -20.2877 -20.2684 -20.2684 -20.2506 -20.2506 -20.2314 -20.2314 -8.1133 -8.1133 0.8942 0.8942 1.6889 1.6889 1.7353 1.7353 5.9733 5.9733 8.7936 8.7936 9.0748 9.0748 9.9395 9.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4361 PWs) bands (ev): -48.3870 -48.3870 -48.3780 -48.3780 -20.4582 -20.4582 -20.4179 -20.4179 -20.2852 -20.2852 -20.2751 -20.2751 -20.2447 -20.2447 -20.2331 -20.2331 -8.1475 -8.1475 1.0433 1.0433 1.6663 1.6663 1.8661 1.8661 5.7012 5.7012 9.1329 9.1330 9.2815 9.2816 10.0701 10.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4346 PWs) bands (ev): -48.3853 -48.3853 -48.3797 -48.3797 -20.4536 -20.4536 -20.4294 -20.4294 -20.2880 -20.2880 -20.2618 -20.2618 -20.2569 -20.2569 -20.2316 -20.2316 -8.0352 -8.0352 0.6705 0.6705 1.4107 1.4107 1.6814 1.6814 6.5751 6.5751 8.4348 8.4348 8.7492 8.7493 10.0858 10.0858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4352 PWs) bands (ev): -48.3835 -48.3835 -48.3815 -48.3815 -20.4477 -20.4477 -20.4392 -20.4392 -20.2830 -20.2830 -20.2734 -20.2734 -20.2454 -20.2454 -20.2365 -20.2365 -7.9711 -7.9711 0.5467 0.5467 1.1972 1.1972 1.5893 1.5893 7.0534 7.0534 7.9500 7.9500 9.1489 9.1489 9.8954 9.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4336 PWs) bands (ev): -48.3845 -48.3845 -48.3804 -48.3804 -20.4494 -20.4494 -20.4318 -20.4318 -20.2820 -20.2820 -20.2624 -20.2624 -20.2571 -20.2571 -20.2392 -20.2392 -8.0210 -8.0210 0.4604 0.4604 1.5761 1.5761 1.6835 1.6835 6.7405 6.7405 8.0998 8.0998 9.1782 9.1782 9.5577 9.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4343 PWs) bands (ev): -48.3852 -48.3852 -48.3798 -48.3798 -20.4518 -20.4518 -20.4277 -20.4277 -20.2815 -20.2815 -20.2634 -20.2634 -20.2582 -20.2582 -20.2375 -20.2375 -8.0494 -8.0494 0.5860 0.5860 1.5010 1.5010 1.7972 1.7972 6.6321 6.6321 8.3246 8.3246 9.1619 9.1619 9.4580 9.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4346 PWs) bands (ev): -48.3853 -48.3853 -48.3797 -48.3797 -20.4536 -20.4536 -20.4294 -20.4294 -20.2880 -20.2880 -20.2618 -20.2618 -20.2569 -20.2569 -20.2316 -20.2316 -8.0352 -8.0352 0.6705 0.6705 1.4107 1.4107 1.6814 1.6814 6.5751 6.5751 8.4348 8.4348 8.7492 8.7492 10.0858 10.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4339 PWs) bands (ev): -48.3848 -48.3848 -48.3801 -48.3801 -20.4537 -20.4537 -20.4353 -20.4353 -20.2925 -20.2925 -20.2673 -20.2673 -20.2469 -20.2469 -20.2281 -20.2281 -7.9885 -7.9885 0.5667 0.5667 1.3956 1.3956 1.5413 1.5413 6.2784 6.2784 8.3189 8.3189 9.0969 9.0969 10.5783 10.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4326 PWs) bands (ev): -48.3839 -48.3839 -48.3810 -48.3810 -20.4514 -20.4514 -20.4414 -20.4414 -20.2914 -20.2914 -20.2736 -20.2736 -20.2391 -20.2391 -20.2292 -20.2292 -7.9444 -7.9444 0.5700 0.5700 1.2232 1.2232 1.4052 1.4052 6.3360 6.3360 8.4229 8.4229 9.3167 9.3167 10.4234 10.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4326 PWs) bands (ev): -48.3827 -48.3827 -48.3822 -48.3822 -20.4472 -20.4472 -20.4446 -20.4446 -20.2848 -20.2848 -20.2793 -20.2793 -20.2358 -20.2358 -20.2350 -20.2350 -7.9368 -7.9368 0.7873 0.7873 0.8743 0.8743 1.4265 1.4265 6.7275 6.7275 8.5252 8.5252 9.3989 9.3989 9.7016 9.7016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4352 PWs) bands (ev): -48.3835 -48.3835 -48.3815 -48.3815 -20.4477 -20.4477 -20.4392 -20.4392 -20.2830 -20.2830 -20.2734 -20.2734 -20.2454 -20.2454 -20.2365 -20.2365 -7.9711 -7.9711 0.5467 0.5467 1.1972 1.1972 1.5893 1.5893 7.0534 7.0534 7.9500 7.9500 9.1489 9.1489 9.8954 9.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4346 PWs) bands (ev): -48.3828 -48.3828 -48.3821 -48.3821 -20.4428 -20.4428 -20.4390 -20.4390 -20.2743 -20.2743 -20.2709 -20.2709 -20.2508 -20.2508 -20.2460 -20.2460 -7.9918 -7.9918 0.3473 0.3473 1.4800 1.4800 1.7164 1.7164 7.1606 7.1606 7.7140 7.7140 9.3315 9.3315 9.3467 9.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4352 PWs) bands (ev): -48.3835 -48.3835 -48.3815 -48.3815 -20.4477 -20.4477 -20.4392 -20.4392 -20.2830 -20.2830 -20.2734 -20.2734 -20.2454 -20.2454 -20.2365 -20.2365 -7.9711 -7.9711 0.5467 0.5467 1.1972 1.1972 1.5893 1.5893 7.0534 7.0534 7.9500 7.9500 9.1489 9.1489 9.8954 9.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4326 PWs) bands (ev): -48.3839 -48.3839 -48.3810 -48.3810 -20.4514 -20.4514 -20.4414 -20.4414 -20.2914 -20.2914 -20.2736 -20.2736 -20.2391 -20.2391 -20.2292 -20.2292 -7.9444 -7.9444 0.5700 0.5700 1.2232 1.2232 1.4052 1.4052 6.3360 6.3360 8.4229 8.4229 9.3167 9.3167 10.4234 10.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4332 PWs) bands (ev): -48.3840 -48.3840 -48.3809 -48.3809 -20.4529 -20.4529 -20.4426 -20.4426 -20.2947 -20.2947 -20.2733 -20.2733 -20.2368 -20.2368 -20.2265 -20.2265 -7.9322 -7.9322 0.4920 0.4920 1.2319 1.2319 1.4667 1.4667 6.0050 6.0050 8.1322 8.1322 10.1618 10.1618 11.1318 11.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4350 PWs) bands (ev): -48.3832 -48.3832 -48.3818 -48.3818 -20.4471 -20.4471 -20.4426 -20.4426 -20.2858 -20.2858 -20.2750 -20.2750 -20.2394 -20.2394 -20.2364 -20.2364 -7.9520 -7.9520 0.5831 0.5831 1.0621 1.0621 1.5798 1.5798 6.6963 6.6963 8.2137 8.2137 9.4653 9.4653 10.1596 10.1596 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 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 ( 4352 PWs) bands (ev): -48.3835 -48.3835 -48.3815 -48.3815 -20.4477 -20.4477 -20.4392 -20.4392 -20.2830 -20.2830 -20.2734 -20.2734 -20.2454 -20.2454 -20.2365 -20.2365 -7.9711 -7.9711 0.5467 0.5467 1.1972 1.1972 1.5893 1.5893 7.0534 7.0534 7.9500 7.9500 9.1489 9.1489 9.8954 9.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4345 PWs) bands (ev): -48.3836 -48.3836 -48.3814 -48.3814 -20.4481 -20.4481 -20.4373 -20.4373 -20.2807 -20.2807 -20.2734 -20.2734 -20.2490 -20.2490 -20.2361 -20.2361 -7.9797 -7.9797 0.6346 0.6346 1.0490 1.0490 1.6918 1.6918 7.3166 7.3166 7.7383 7.7383 9.2272 9.2272 9.7909 9.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4326 PWs) bands (ev): -48.3827 -48.3827 -48.3822 -48.3822 -20.4472 -20.4472 -20.4446 -20.4446 -20.2848 -20.2848 -20.2793 -20.2793 -20.2358 -20.2358 -20.2350 -20.2350 -7.9368 -7.9368 0.7873 0.7873 0.8743 0.8743 1.4265 1.4265 6.7275 6.7275 8.5252 8.5252 9.3989 9.3989 9.7016 9.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0467 ev ! total energy = -215.81837632 Ry Harris-Foulkes estimate = -215.81837632 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -169.70656970 Ry hartree contribution = 90.68821087 Ry xc contribution = -34.82777348 Ry ewald contribution = -101.97224402 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Na2S.save init_run : 1.03s CPU 1.11s WALL ( 1 calls) electrons : 21.48s CPU 22.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.88s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.91s CPU 18.36s WALL ( 8 calls) sum_band : 3.32s CPU 3.35s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.19s CPU 0.21s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 748 calls) cegterg : 17.26s CPU 17.59s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.40s WALL ( 352 calls) addusdens : 0.14s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 13.54s CPU 13.76s WALL ( 1305 calls) s_psi : 0.26s CPU 0.26s WALL ( 1305 calls) g_psi : 0.02s CPU 0.03s WALL ( 909 calls) cdiaghg : 3.16s CPU 3.25s WALL ( 1217 calls) cegterg:over : 0.31s CPU 0.34s WALL ( 909 calls) cegterg:upda : 0.25s CPU 0.29s WALL ( 909 calls) cegterg:last : 0.17s CPU 0.14s WALL ( 352 calls) cdiaghg:chol : 0.18s CPU 0.19s WALL ( 1217 calls) cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1217 calls) cdiaghg:para : 0.20s CPU 0.22s WALL ( 2434 calls) Called by h_psi: h_psi:vloc : 12.84s CPU 13.07s WALL ( 1305 calls) h_psi:vnl : 0.68s CPU 0.68s WALL ( 1305 calls) add_vuspsi : 0.35s CPU 0.34s WALL ( 1305 calls) General routines calbec : 0.43s CPU 0.44s WALL ( 1657 calls) fft : 0.08s CPU 0.06s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 14.55s CPU 14.79s WALL ( 137924 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.81s CPU 4.91s WALL ( 138230 calls) PWSCF : 24.97s CPU 26.82s WALL This run was terminated on: 20:54:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=