Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:55 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 58 27 8 1792 571 93 Max 59 28 9 1797 582 96 Sum 2107 1003 301 64623 20827 3383 bravais-lattice index = 14 lattice parameter (alat) = 8.4343 a.u. unit-cell volume = 424.2653 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 433.0000 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)= 8.434335 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 PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 64623 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 156, 34) NL pseudopotentials 0.12 Mb ( 78, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1794) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 156, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.99668, renormalised to 26.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 3.8 total cpu time spent up to now is 16.0 secs total energy = -183.15383000 Ry Harris-Foulkes estimate = -183.25905823 Ry estimated scf accuracy < 0.17458818 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 5.0 total cpu time spent up to now is 22.9 secs total energy = -183.13473114 Ry Harris-Foulkes estimate = -183.34164692 Ry estimated scf accuracy < 0.51393279 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 4.8 total cpu time spent up to now is 28.7 secs total energy = -183.22317601 Ry Harris-Foulkes estimate = -183.22413366 Ry estimated scf accuracy < 0.00458481 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 6.6 total cpu time spent up to now is 36.6 secs total energy = -183.22612083 Ry Harris-Foulkes estimate = -183.22649534 Ry estimated scf accuracy < 0.00089258 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.43E-06, avg # of iterations = 7.5 total cpu time spent up to now is 43.1 secs total energy = -183.22626894 Ry Harris-Foulkes estimate = -183.22630229 Ry estimated scf accuracy < 0.00008055 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 3.9 total cpu time spent up to now is 48.6 secs total energy = -183.22629148 Ry Harris-Foulkes estimate = -183.22629276 Ry estimated scf accuracy < 0.00000318 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.8 total cpu time spent up to now is 55.4 secs total energy = -183.22629362 Ry Harris-Foulkes estimate = -183.22629448 Ry estimated scf accuracy < 0.00000171 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-09, avg # of iterations = 3.3 total cpu time spent up to now is 59.8 secs total energy = -183.22629388 Ry Harris-Foulkes estimate = -183.22629392 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 5.3 total cpu time spent up to now is 67.3 secs total energy = -183.22629400 Ry Harris-Foulkes estimate = -183.22629407 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 3.7 total cpu time spent up to now is 72.5 secs total energy = -183.22629401 Ry Harris-Foulkes estimate = -183.22629402 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-11, avg # of iterations = 4.5 total cpu time spent up to now is 78.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -38.0400 -38.0400 -17.0358 -17.0358 -16.5302 -16.5302 -16.5302 -16.5302 0.0963 0.0963 6.3326 6.3326 6.3326 6.3326 6.8088 6.8088 7.7991 7.7991 7.7991 7.7991 11.2029 11.2029 11.8368 11.8368 11.8368 11.8368 12.6077 12.6077 13.6524 13.6524 13.6524 13.6524 13.6802 13.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2643 PWs) bands (ev): -38.0397 -38.0397 -17.0365 -17.0365 -16.5327 -16.5327 -16.5301 -16.5300 0.2874 0.2874 6.2292 6.2581 6.2581 6.4155 6.7405 6.7405 7.6981 7.7886 7.7886 8.0259 10.2980 10.2980 11.2483 11.2483 11.5679 11.6315 12.7708 12.7708 13.3051 13.5092 13.5092 13.6225 14.4345 14.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2623 PWs) bands (ev): -38.0392 -38.0392 -17.0379 -17.0379 -16.5380 -16.5380 -16.5295 -16.5294 0.7781 0.7781 5.9677 5.9677 6.1872 6.4060 6.6974 6.6974 7.6546 7.6546 7.7946 8.2253 8.9313 8.9313 10.8543 10.8543 11.0397 11.2088 12.8972 12.8972 13.4292 13.5739 13.5739 13.6495 14.8916 14.8916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2593 PWs) bands (ev): -38.0388 -38.0388 -17.0389 -17.0389 -16.5422 -16.5422 -16.5289 -16.5289 1.2683 1.2683 5.5728 5.5728 6.2298 6.3233 6.7792 6.7792 7.2948 7.2948 8.0245 8.2288 8.3776 8.3776 10.6431 10.6431 10.7457 10.8457 13.0708 13.0708 13.7154 13.7293 13.7293 13.8040 13.9532 13.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2643 PWs) bands (ev): -38.0397 -38.0397 -17.0365 -17.0365 -16.5327 -16.5327 -16.5301 -16.5300 0.2874 0.2874 6.2292 6.2581 6.2581 6.4155 6.7405 6.7405 7.6981 7.7886 7.7886 8.0259 10.2980 10.2980 11.2483 11.2483 11.5679 11.6315 12.7708 12.7708 13.3051 13.5092 13.5092 13.6225 14.4345 14.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2633 PWs) bands (ev): -38.0397 -38.0397 -17.0367 -17.0367 -16.5325 -16.5325 -16.5310 -16.5310 0.3483 0.3483 6.0726 6.0726 6.4397 6.4397 6.7899 6.7899 7.7252 7.7252 7.9429 7.9429 10.4422 10.4422 10.9604 10.9604 11.1809 11.1809 12.7102 12.7102 13.5104 13.5104 13.6868 13.6868 14.3593 14.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2617 PWs) bands (ev): -38.0393 -38.0392 -17.0383 -17.0374 -16.5369 -16.5363 -16.5310 -16.5307 0.7284 0.7350 5.8215 5.8353 6.3797 6.5356 6.8012 6.8128 7.7137 7.7268 7.8325 8.1618 9.3023 9.3469 10.5153 10.5865 10.7044 10.8462 12.9643 12.9695 13.4977 13.5674 13.5688 13.6516 14.6578 14.6828 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 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 ( 2601 PWs) bands (ev): -38.0388 -38.0387 -17.0400 -17.0382 -16.5415 -16.5404 -16.5307 -16.5304 1.2122 1.2327 5.6160 5.6687 6.2860 6.4356 6.7834 6.8680 7.3679 7.4796 8.0182 8.2393 8.4611 8.5378 10.2450 10.3305 10.4572 10.5320 13.0066 13.0891 13.6282 13.6567 13.9894 14.0220 14.1464 14.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2606 PWs) bands (ev): -38.0387 -38.0385 -17.0406 -17.0383 -16.5429 -16.5417 -16.5306 -16.5304 1.3889 1.4180 5.5601 5.6458 6.2842 6.3024 6.7777 6.8417 7.1438 7.3242 8.1726 8.2406 8.2424 8.4334 10.0716 10.1009 10.5145 10.5891 13.1786 13.2127 13.6003 13.6755 13.7932 13.8246 14.3906 14.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2613 PWs) bands (ev): -38.0390 -38.0388 -17.0396 -17.0378 -16.5402 -16.5393 -16.5305 -16.5305 1.0603 1.0791 5.7704 5.7959 6.2246 6.4152 6.7392 6.7726 7.4736 7.5579 7.9588 8.2808 8.6441 8.7540 10.0156 10.0512 10.8272 10.9545 13.2511 13.2563 13.5759 13.6840 13.9166 13.9335 14.4462 14.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2623 PWs) bands (ev): -38.0394 -38.0394 -17.0377 -17.0369 -16.5356 -16.5352 -16.5303 -16.5303 0.5736 0.5798 6.0191 6.0772 6.2249 6.4531 6.7139 6.7776 7.7095 7.7696 7.7710 8.1541 9.5753 9.6818 10.3527 10.4363 11.2931 11.3937 13.2592 13.2664 13.3655 13.5079 13.5517 13.6087 14.3649 14.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2623 PWs) bands (ev): -38.0392 -38.0392 -17.0379 -17.0379 -16.5380 -16.5380 -16.5295 -16.5294 0.7781 0.7781 5.9677 5.9677 6.1872 6.4060 6.6974 6.6974 7.6546 7.6546 7.7946 8.2253 8.9313 8.9313 10.8543 10.8543 11.0397 11.2088 12.8972 12.8972 13.4292 13.5739 13.5739 13.6495 14.8916 14.8916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2617 PWs) bands (ev): -38.0393 -38.0392 -17.0383 -17.0374 -16.5369 -16.5363 -16.5310 -16.5307 0.7284 0.7350 5.8215 5.8353 6.3797 6.5356 6.8012 6.8128 7.7137 7.7268 7.8325 8.1618 9.3023 9.3469 10.5153 10.5865 10.7044 10.8462 12.9643 12.9695 13.4977 13.5674 13.5688 13.6516 14.6578 14.6828 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 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 ( 2618 PWs) bands (ev): -38.0389 -38.0389 -17.0387 -17.0387 -16.5377 -16.5377 -16.5326 -16.5326 0.9590 0.9590 5.5544 5.5544 6.6274 6.6274 6.9829 6.9829 7.7262 7.7262 8.0563 8.0563 9.2796 9.2796 10.1057 10.1057 10.2582 10.2582 12.5162 12.5162 13.3600 13.3600 13.8276 13.8276 14.5494 14.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2604 PWs) bands (ev): -38.0386 -38.0385 -17.0407 -17.0389 -16.5413 -16.5396 -16.5337 -16.5327 1.3063 1.3276 5.4723 5.5170 6.5465 6.7161 6.9575 7.1154 7.5057 7.6846 8.1065 8.1669 8.6111 8.6546 9.6232 9.8322 9.9804 9.9811 12.6162 12.7042 13.3445 13.3555 14.1052 14.1195 14.2153 14.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2597 PWs) bands (ev): -38.0385 -38.0382 -17.0418 -17.0385 -16.5430 -16.5400 -16.5344 -16.5329 1.5091 1.5537 5.6422 5.7835 6.3636 6.4702 6.8484 7.0586 7.0630 7.4297 8.0786 8.3501 8.4152 8.5021 9.2392 9.4165 10.0412 10.1597 12.8013 12.9558 13.6938 13.7466 13.7768 13.7994 14.2212 14.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2606 PWs) bands (ev): -38.0387 -38.0384 -17.0413 -17.0381 -16.5422 -16.5398 -16.5331 -16.5323 1.3914 1.4333 5.7293 5.8688 6.2846 6.3336 6.7080 6.8212 7.1650 7.4675 8.1741 8.3414 8.3607 8.8378 9.2042 9.3166 10.3899 10.5394 13.1443 13.2287 13.7214 13.7683 13.9016 13.9406 14.1916 14.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2613 PWs) bands (ev): -38.0390 -38.0388 -17.0396 -17.0378 -16.5402 -16.5393 -16.5305 -16.5305 1.0603 1.0791 5.7704 5.7959 6.2246 6.4152 6.7392 6.7726 7.4736 7.5579 7.9588 8.2808 8.6441 8.7540 10.0156 10.0512 10.8272 10.9545 13.2511 13.2563 13.5759 13.6840 13.9166 13.9335 14.4462 14.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2593 PWs) bands (ev): -38.0388 -38.0388 -17.0389 -17.0389 -16.5422 -16.5422 -16.5289 -16.5289 1.2683 1.2683 5.5728 5.5728 6.2298 6.3233 6.7792 6.7792 7.2948 7.2948 8.0245 8.2288 8.3776 8.3776 10.6431 10.6431 10.7457 10.8457 13.0708 13.0708 13.7154 13.7293 13.7293 13.8040 13.9532 13.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 2601 PWs) bands (ev): -38.0388 -38.0387 -17.0400 -17.0382 -16.5415 -16.5404 -16.5307 -16.5304 1.2122 1.2327 5.6160 5.6687 6.2860 6.4356 6.7834 6.8680 7.3679 7.4796 8.0182 8.2393 8.4611 8.5378 10.2450 10.3305 10.4572 10.5320 13.0066 13.0891 13.6282 13.6567 13.9894 14.0220 14.1464 14.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2604 PWs) bands (ev): -38.0386 -38.0385 -17.0407 -17.0389 -16.5413 -16.5396 -16.5337 -16.5327 1.3063 1.3276 5.4723 5.5170 6.5465 6.7161 6.9575 7.1154 7.5057 7.6846 8.1065 8.1669 8.6111 8.6546 9.6232 9.8322 9.9804 9.9811 12.6162 12.7042 13.3445 13.3555 14.1052 14.1195 14.2154 14.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2618 PWs) bands (ev): -38.0383 -38.0383 -17.0405 -17.0405 -16.5420 -16.5420 -16.5339 -16.5339 1.4810 1.4810 5.4180 5.4180 6.8029 6.8029 7.1311 7.1311 7.7544 7.7544 8.0412 8.0412 8.4930 8.4930 9.6023 9.6023 9.6273 9.6273 12.3979 12.3979 13.0733 13.0733 14.1160 14.1160 14.1396 14.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2598 PWs) bands (ev): -38.0383 -38.0381 -17.0418 -17.0395 -16.5432 -16.5407 -16.5352 -16.5337 1.5575 1.5885 5.5078 5.5801 6.6457 6.8443 6.9839 7.2593 7.2924 7.6032 8.0497 8.2162 8.4154 8.4774 9.1308 9.4394 9.6328 9.7556 12.4760 12.5782 13.2731 13.2740 13.9117 13.9409 14.0320 14.0707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2597 PWs) bands (ev): -38.0385 -38.0382 -17.0418 -17.0385 -16.5430 -16.5400 -16.5344 -16.5329 1.5091 1.5537 5.6422 5.7835 6.3636 6.4702 6.8484 7.0586 7.0630 7.4297 8.0786 8.3501 8.4152 8.5021 9.2392 9.4165 10.0412 10.1597 12.8013 12.9558 13.6938 13.7466 13.7768 13.7994 14.2212 14.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2606 PWs) bands (ev): -38.0387 -38.0385 -17.0406 -17.0383 -16.5429 -16.5417 -16.5306 -16.5304 1.3889 1.4180 5.5601 5.6458 6.2842 6.3024 6.7777 6.8417 7.1438 7.3242 8.1726 8.2406 8.2424 8.4334 10.0716 10.1009 10.5145 10.5891 13.1786 13.2127 13.6003 13.6755 13.7932 13.8246 14.3906 14.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2617 PWs) bands (ev): -38.0393 -38.0392 -17.0383 -17.0374 -16.5369 -16.5363 -16.5310 -16.5307 0.7284 0.7350 5.8215 5.8353 6.3797 6.5356 6.8012 6.8128 7.7137 7.7268 7.8325 8.1618 9.3023 9.3469 10.5153 10.5865 10.7044 10.8462 12.9643 12.9695 13.4977 13.5674 13.5688 13.6516 14.6578 14.6828 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 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 ( 2623 PWs) bands (ev): -38.0394 -38.0394 -17.0377 -17.0369 -16.5356 -16.5352 -16.5303 -16.5303 0.5736 0.5798 6.0191 6.0772 6.2249 6.4531 6.7139 6.7776 7.7095 7.7696 7.7710 8.1541 9.5753 9.6818 10.3527 10.4363 11.2931 11.3937 13.2592 13.2664 13.3655 13.5079 13.5517 13.6087 14.3649 14.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2611 PWs) bands (ev): -38.0389 -38.0387 -17.0400 -17.0380 -16.5399 -16.5385 -16.5321 -16.5318 1.0997 1.1205 5.6328 5.6694 6.3739 6.5875 6.8303 6.9102 7.5264 7.6611 7.9854 8.2465 8.8044 8.9385 9.6951 9.7201 10.4921 10.6342 13.0332 13.1352 13.4115 13.4600 14.0923 14.1115 14.3928 14.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2607 PWs) bands (ev): -38.0386 -38.0383 -17.0414 -17.0383 -16.5425 -16.5401 -16.5330 -16.5327 1.4312 1.4721 5.6536 5.7656 6.2333 6.4895 6.7317 7.0090 7.1828 7.4858 8.1694 8.1928 8.3735 8.6116 9.3834 9.4993 10.2072 10.3648 13.1104 13.2149 13.4740 13.5694 13.7957 13.9122 14.3107 14.3745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2601 PWs) bands (ev): -38.0388 -38.0387 -17.0400 -17.0382 -16.5415 -16.5404 -16.5307 -16.5304 1.2122 1.2327 5.6160 5.6687 6.2860 6.4356 6.7834 6.8680 7.3679 7.4796 8.0182 8.2393 8.4611 8.5378 10.2450 10.3305 10.4572 10.5320 13.0066 13.0891 13.6282 13.6567 13.9894 14.0220 14.1464 14.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2613 PWs) bands (ev): -38.0390 -38.0388 -17.0396 -17.0378 -16.5402 -16.5393 -16.5305 -16.5305 1.0603 1.0791 5.7704 5.7959 6.2246 6.4152 6.7392 6.7726 7.4736 7.5579 7.9588 8.2808 8.6441 8.7540 10.0156 10.0512 10.8272 10.9545 13.2511 13.2563 13.5759 13.6840 13.9166 13.9335 14.4462 14.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2611 PWs) bands (ev): -38.0389 -38.0387 -17.0400 -17.0380 -16.5399 -16.5385 -16.5321 -16.5318 1.0997 1.1205 5.6328 5.6694 6.3739 6.5875 6.8303 6.9102 7.5264 7.6611 7.9854 8.2465 8.8044 8.9385 9.6951 9.7201 10.4921 10.6342 13.0332 13.1352 13.4115 13.4600 14.0923 14.1115 14.3928 14.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2604 PWs) bands (ev): -38.0386 -38.0385 -17.0407 -17.0389 -16.5413 -16.5396 -16.5337 -16.5327 1.3063 1.3276 5.4723 5.5170 6.5465 6.7161 6.9575 7.1154 7.5057 7.6846 8.1065 8.1669 8.6111 8.6546 9.6232 9.8322 9.9804 9.9811 12.6162 12.7042 13.3445 13.3555 14.1052 14.1195 14.2154 14.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2608 PWs) bands (ev): -38.0384 -38.0382 -17.0419 -17.0390 -16.5428 -16.5398 -16.5352 -16.5338 1.5116 1.5503 5.5641 5.6514 6.4332 6.7774 6.9341 7.0630 7.3627 7.7999 8.0651 8.2505 8.2678 8.5791 9.0798 9.1762 9.8300 10.0152 12.7136 12.8296 13.3374 13.3502 13.7892 13.9087 14.0772 14.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2604 PWs) bands (ev): -38.0384 -38.0381 -17.0423 -17.0386 -16.5429 -16.5389 -16.5359 -16.5343 1.5615 1.6134 5.7893 5.9586 6.1474 6.4676 6.7701 7.0142 7.4501 7.5019 8.0529 8.3035 8.4892 8.6027 8.7000 8.9378 9.9467 10.1254 13.0028 13.1484 13.4615 13.5731 13.6742 13.7024 13.8920 13.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2607 PWs) bands (ev): -38.0386 -38.0383 -17.0414 -17.0383 -16.5425 -16.5401 -16.5330 -16.5327 1.4312 1.4721 5.6536 5.7656 6.2333 6.4895 6.7317 7.0090 7.1828 7.4858 8.1694 8.1928 8.3735 8.6116 9.3834 9.4993 10.2072 10.3648 13.1104 13.2149 13.4740 13.5694 13.7957 13.9122 14.3107 14.3745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2606 PWs) bands (ev): -38.0387 -38.0385 -17.0406 -17.0383 -16.5429 -16.5417 -16.5306 -16.5304 1.3889 1.4180 5.5601 5.6458 6.2842 6.3024 6.7777 6.8417 7.1438 7.3242 8.1726 8.2406 8.2424 8.4334 10.0716 10.1009 10.5145 10.5891 13.1786 13.2127 13.6003 13.6755 13.7932 13.8246 14.3906 14.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2607 PWs) bands (ev): -38.0386 -38.0383 -17.0414 -17.0383 -16.5425 -16.5401 -16.5330 -16.5327 1.4312 1.4721 5.6536 5.7656 6.2333 6.4895 6.7317 7.0090 7.1828 7.4858 8.1694 8.1928 8.3735 8.6116 9.3834 9.4993 10.2072 10.3648 13.1104 13.2149 13.4740 13.5694 13.7957 13.9122 14.3107 14.3745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2608 PWs) bands (ev): -38.0384 -38.0382 -17.0419 -17.0390 -16.5428 -16.5398 -16.5352 -16.5338 1.5116 1.5503 5.5641 5.6514 6.4332 6.7774 6.9341 7.0630 7.3627 7.7999 8.0651 8.2505 8.2678 8.5791 9.0798 9.1762 9.8300 10.0152 12.7136 12.8296 13.3374 13.3502 13.7892 13.9087 14.0772 14.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2598 PWs) bands (ev): -38.0383 -38.0381 -17.0418 -17.0395 -16.5432 -16.5407 -16.5352 -16.5337 1.5575 1.5885 5.5078 5.5801 6.6457 6.8443 6.9839 7.2593 7.2924 7.6032 8.0497 8.2162 8.4154 8.4774 9.1308 9.4394 9.6328 9.7556 12.4760 12.5782 13.2731 13.2740 13.9117 13.9409 14.0320 14.0707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2597 PWs) bands (ev): -38.0385 -38.0382 -17.0418 -17.0385 -16.5430 -16.5400 -16.5344 -16.5329 1.5091 1.5537 5.6422 5.7835 6.3636 6.4702 6.8484 7.0586 7.0630 7.4297 8.0786 8.3501 8.4152 8.5021 9.2392 9.4165 10.0412 10.1597 12.8013 12.9558 13.6938 13.7466 13.7768 13.7994 14.2212 14.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2607 PWs) bands (ev): -38.0386 -38.0383 -17.0414 -17.0383 -16.5425 -16.5401 -16.5330 -16.5327 1.4312 1.4721 5.6536 5.7656 6.2333 6.4895 6.7317 7.0090 7.1828 7.4858 8.1694 8.1928 8.3735 8.6116 9.3834 9.4993 10.2072 10.3648 13.1104 13.2149 13.4740 13.5694 13.7957 13.9122 14.3107 14.3745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2606 PWs) bands (ev): -38.0387 -38.0384 -17.0413 -17.0381 -16.5422 -16.5398 -16.5331 -16.5323 1.3914 1.4333 5.7293 5.8688 6.2846 6.3336 6.7080 6.8212 7.1650 7.4675 8.1741 8.3414 8.3607 8.8378 9.2042 9.3166 10.3899 10.5394 13.1443 13.2287 13.7214 13.7683 13.9016 13.9406 14.1916 14.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2604 PWs) bands (ev): -38.0384 -38.0381 -17.0423 -17.0386 -16.5429 -16.5389 -16.5359 -16.5343 1.5615 1.6134 5.7893 5.9586 6.1474 6.4676 6.7701 7.0142 7.4501 7.5019 8.0529 8.3035 8.4892 8.6027 8.7000 8.9378 9.9467 10.1254 13.0028 13.1484 13.4615 13.5731 13.6742 13.7024 13.8920 13.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1246 ev ! total energy = -183.22629401 Ry Harris-Foulkes estimate = -183.22629401 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -38.70010643 Ry hartree contribution = 35.27899120 Ry xc contribution = -53.68408151 Ry ewald contribution = -126.12109727 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ScSbPt.save init_run : 4.36s CPU 2.36s WALL ( 1 calls) electrons : 139.55s CPU 72.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 1.64s WALL ( 1 calls) potinit : 0.07s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 115.37s CPU 59.73s WALL ( 12 calls) sum_band : 20.94s CPU 10.78s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.07s WALL ( 12 calls) newd : 3.06s CPU 1.60s WALL ( 12 calls) mix_rho : 0.13s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.13s WALL ( 1100 calls) cegterg : 112.76s CPU 58.39s WALL ( 528 calls) Called by sum_band: sum_band:bec : 5.56s CPU 2.75s WALL ( 528 calls) addusdens : 1.82s CPU 0.93s WALL ( 12 calls) Called by *egterg: h_psi : 71.25s CPU 37.43s WALL ( 3033 calls) s_psi : 3.06s CPU 1.51s WALL ( 3033 calls) g_psi : 0.06s CPU 0.04s WALL ( 2461 calls) cdiaghg : 35.42s CPU 17.78s WALL ( 2945 calls) cegterg:over : 2.28s CPU 1.14s WALL ( 2461 calls) cegterg:upda : 1.46s CPU 0.87s WALL ( 2461 calls) cegterg:last : 0.62s CPU 0.31s WALL ( 564 calls) cdiaghg:chol : 1.77s CPU 0.93s WALL ( 2945 calls) cdiaghg:inve : 0.74s CPU 0.40s WALL ( 2945 calls) cdiaghg:para : 1.86s CPU 0.99s WALL ( 5890 calls) Called by h_psi: h_psi:vloc : 64.86s CPU 34.09s WALL ( 3033 calls) h_psi:vnl : 6.29s CPU 3.30s WALL ( 3033 calls) add_vuspsi : 3.92s CPU 2.04s WALL ( 3033 calls) General routines calbec : 2.97s CPU 1.59s WALL ( 3561 calls) fft : 0.57s CPU 0.32s WALL ( 366 calls) ffts : 0.07s CPU 0.04s WALL ( 96 calls) fftw : 72.96s CPU 38.32s WALL ( 262564 calls) interpolate : 0.14s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 22.79s CPU 12.10s WALL ( 263026 calls) PWSCF : 2m27.88s CPU 1m20.62s WALL This run was terminated on: 4:40:15 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=