Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:47:17 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 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 61 61 17 1886 1886 278 Max 62 62 18 1889 1889 282 Sum 2209 2209 613 67937 67937 10081 bravais-lattice index = 14 lattice parameter (alat) = 8.7965 a.u. unit-cell volume = 481.2914 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.796455 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ag 11.00 107.86820 Ag( 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: 67937 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 488, 30) NL pseudopotentials 0.36 Mb ( 244, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 488, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 96, 2, 30) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 21.98980, renormalised to 22.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 5.0 total cpu time spent up to now is 22.0 secs total energy = -134.05884884 Ry Harris-Foulkes estimate = -134.07013406 Ry estimated scf accuracy < 0.02030996 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 28.3 secs total energy = -134.06019923 Ry Harris-Foulkes estimate = -134.07284333 Ry estimated scf accuracy < 0.02539618 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 34.6 secs total energy = -134.06600102 Ry Harris-Foulkes estimate = -134.06617502 Ry estimated scf accuracy < 0.00068275 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.8 total cpu time spent up to now is 41.0 secs total energy = -134.06611020 Ry Harris-Foulkes estimate = -134.06611217 Ry estimated scf accuracy < 0.00000677 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.8 total cpu time spent up to now is 47.7 secs total energy = -134.06611277 Ry Harris-Foulkes estimate = -134.06611276 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 2.2 total cpu time spent up to now is 54.1 secs total energy = -134.06611285 Ry Harris-Foulkes estimate = -134.06611286 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.2 total cpu time spent up to now is 60.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8441 PWs) bands (ev): -39.7695 -39.7695 -39.5915 -39.5915 -3.1963 -3.1963 1.5928 1.5928 1.5928 1.5928 1.8607 1.8607 2.4086 2.4086 2.4086 2.4086 7.3417 7.3417 7.8795 7.8795 7.8795 7.8795 7.9377 7.9377 9.5861 9.5861 9.7581 9.7581 9.7581 9.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9262 0.9262 0.9262 0.9262 0.1476 0.1476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8519 PWs) bands (ev): -39.7694 -39.7694 -39.5917 -39.5917 -3.0785 -3.0785 1.5930 1.6046 1.6046 1.6287 1.8820 1.8820 2.3775 2.3775 2.3902 2.4395 5.9944 5.9944 7.2049 7.2049 7.5096 7.5443 8.4052 8.4052 9.9669 9.9669 10.1148 10.1184 10.6295 10.6295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8486 PWs) bands (ev): -39.7690 -39.7690 -39.5919 -39.5919 -2.7818 -2.7818 1.6144 1.6586 1.6586 1.6608 1.9511 1.9511 2.3195 2.3195 2.4184 2.4836 4.2093 4.2093 6.6996 6.6996 6.9968 7.0365 8.2596 8.2596 9.8231 9.8231 9.8842 9.8896 12.0044 12.0044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8508 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.5001 -2.5001 1.6341 1.6544 1.8863 1.8863 2.0015 2.0015 2.2675 2.2675 2.4903 2.5198 2.9381 2.9381 6.3834 6.3834 6.6999 6.7179 8.1548 8.1548 9.4725 9.4725 9.4760 9.4807 12.4713 12.4713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8519 PWs) bands (ev): -39.7694 -39.7694 -39.5917 -39.5917 -3.0785 -3.0785 1.5930 1.6046 1.6046 1.6287 1.8820 1.8820 2.3775 2.3775 2.3902 2.4395 5.9944 5.9944 7.2049 7.2049 7.5096 7.5443 8.4052 8.4052 9.9669 9.9669 10.1148 10.1184 10.6295 10.6295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8492 PWs) bands (ev): -39.7693 -39.7693 -39.5917 -39.5917 -3.0381 -3.0381 1.5842 1.5842 1.6432 1.6432 1.8891 1.8891 2.3537 2.3537 2.4310 2.4310 6.2068 6.2068 6.6467 6.6467 6.8154 6.8154 9.1406 9.1406 9.6910 9.6910 10.5599 10.5599 10.6842 10.6842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8479 PWs) bands (ev): -39.7690 -39.7690 -39.5919 -39.5919 -2.7966 -2.7959 1.5854 1.5982 1.6939 1.6948 1.9403 1.9587 2.2911 2.3426 2.4242 2.4801 4.7366 4.7463 6.0714 6.1100 6.3229 6.3636 9.1527 9.1861 9.7336 9.7673 10.5122 10.5956 10.8638 10.8837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8514 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.4965 -2.4946 1.6222 1.6805 1.7498 1.8376 1.9958 2.0381 2.2551 2.3662 2.4805 2.5289 3.3014 3.3201 5.6921 5.7292 5.9517 5.9795 8.8259 8.8382 9.8373 9.8841 10.4408 10.4436 11.7631 11.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8499 PWs) bands (ev): -39.7687 -39.7687 -39.5922 -39.5922 -2.3922 -2.3896 1.6583 1.6645 1.9217 2.0131 2.0158 2.0769 2.2232 2.3236 2.5469 2.5630 2.7329 2.7950 5.3658 5.3931 6.1386 6.1528 8.6622 8.6780 9.9951 10.0326 10.1197 10.1286 12.9628 12.9972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8497 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.5944 -2.5925 1.6357 1.6768 1.7096 1.7475 1.9888 2.0051 2.2677 2.3145 2.4553 2.5168 3.7274 3.7676 5.3623 5.4079 6.7048 6.7369 8.6739 8.6992 10.1091 10.1259 10.3672 10.4161 11.9689 11.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8490 PWs) bands (ev): -39.7691 -39.7691 -39.5918 -39.5918 -2.8988 -2.8981 1.5967 1.6284 1.6289 1.6671 1.9201 1.9271 2.3175 2.3493 2.4026 2.4706 5.1335 5.1717 5.9288 5.9942 7.3372 7.3715 8.7028 8.7426 10.3549 10.3562 10.5078 10.6419 10.7741 10.7934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8486 PWs) bands (ev): -39.7690 -39.7690 -39.5919 -39.5919 -2.7818 -2.7818 1.6144 1.6586 1.6586 1.6608 1.9511 1.9511 2.3195 2.3195 2.4184 2.4836 4.2093 4.2093 6.6996 6.6996 6.9968 7.0365 8.2596 8.2596 9.8231 9.8231 9.8842 9.8896 12.0043 12.0044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8479 PWs) bands (ev): -39.7690 -39.7690 -39.5919 -39.5919 -2.7966 -2.7959 1.5854 1.5982 1.6939 1.6948 1.9403 1.9587 2.2911 2.3426 2.4242 2.4801 4.7366 4.7463 6.0714 6.1100 6.3229 6.3636 9.1527 9.1861 9.7336 9.7673 10.5123 10.5956 10.8638 10.8837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8512 PWs) bands (ev): -39.7689 -39.7689 -39.5921 -39.5921 -2.6270 -2.6270 1.5374 1.5374 1.7793 1.7793 1.9960 1.9960 2.3097 2.3097 2.4814 2.4814 4.6905 4.6905 5.3574 5.3574 5.5000 5.5000 8.7815 8.7815 9.1727 9.1727 11.7798 11.7798 12.0822 12.0822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8485 PWs) bands (ev): -39.7686 -39.7686 -39.5922 -39.5922 -2.3748 -2.3727 1.5251 1.5576 1.8223 1.9014 2.0374 2.1002 2.2887 2.4530 2.4894 2.5467 3.6715 3.7043 4.8023 4.8511 5.0999 5.1247 8.6055 8.6286 9.6171 9.6586 11.8939 11.9029 12.1647 12.1729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8518 PWs) bands (ev): -39.7685 -39.7685 -39.5923 -39.5923 -2.2381 -2.2338 1.5979 1.6776 1.8712 2.0374 2.0657 2.1483 2.3512 2.4712 2.6560 2.6943 2.7641 2.9065 4.2770 4.3338 5.2828 5.2975 8.5891 8.5971 10.9481 11.0476 11.6428 11.6470 12.0566 12.0656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8496 PWs) bands (ev): -39.7686 -39.7686 -39.5922 -39.5922 -2.3478 -2.3438 1.6682 1.6832 1.8435 1.9604 2.0351 2.0933 2.2561 2.3395 2.4949 2.5271 3.2353 3.4043 4.2184 4.3217 5.9176 5.9461 8.6710 8.6774 11.0938 11.1492 11.4787 11.6252 12.1296 12.2187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8497 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.5944 -2.5925 1.6357 1.6768 1.7096 1.7475 1.9888 2.0051 2.2677 2.3145 2.4553 2.5168 3.7274 3.7676 5.3623 5.4079 6.7048 6.7369 8.6739 8.6992 10.1091 10.1259 10.3672 10.4161 11.9689 11.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8508 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.5001 -2.5001 1.6341 1.6544 1.8863 1.8863 2.0015 2.0015 2.2675 2.2675 2.4903 2.5198 2.9381 2.9381 6.3834 6.3834 6.6999 6.7179 8.1548 8.1548 9.4725 9.4725 9.4760 9.4807 12.4713 12.4713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 8514 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.4965 -2.4946 1.6222 1.6805 1.7498 1.8376 1.9958 2.0381 2.2551 2.3662 2.4805 2.5289 3.3015 3.3201 5.6921 5.7292 5.9517 5.9795 8.8259 8.8382 9.8373 9.8841 10.4408 10.4436 11.7631 11.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8485 PWs) bands (ev): -39.7686 -39.7686 -39.5922 -39.5922 -2.3748 -2.3727 1.5251 1.5576 1.8223 1.9014 2.0374 2.1002 2.2887 2.4530 2.4894 2.5467 3.6715 3.7043 4.8023 4.8511 5.0999 5.1247 8.6055 8.6286 9.6171 9.6586 11.8939 11.9029 12.1647 12.1729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8484 PWs) bands (ev): -39.7685 -39.7685 -39.5923 -39.5923 -2.2129 -2.2129 1.4350 1.4350 1.9856 1.9856 2.0923 2.0923 2.4452 2.4452 2.5845 2.5845 3.4672 3.4672 4.5126 4.5126 4.6785 4.6785 8.1868 8.1868 9.0453 9.0453 13.3702 13.3702 13.7170 13.7170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8526 PWs) bands (ev): -39.7685 -39.7685 -39.5924 -39.5924 -2.1497 -2.1466 1.4648 1.5084 1.9472 2.0699 2.0762 2.1824 2.3956 2.5452 2.6541 2.7076 3.0604 3.1225 4.1585 4.2182 4.6866 4.6872 8.3550 8.3781 9.5280 9.5616 13.1313 13.1925 13.5310 13.5797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8518 PWs) bands (ev): -39.7685 -39.7685 -39.5923 -39.5923 -2.2381 -2.2338 1.5979 1.6776 1.8712 2.0374 2.0657 2.1483 2.3512 2.4712 2.6560 2.6943 2.7641 2.9065 4.2770 4.3338 5.2828 5.2975 8.5891 8.5971 10.9481 11.0476 11.6428 11.6470 12.0566 12.0656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8499 PWs) bands (ev): -39.7687 -39.7687 -39.5922 -39.5922 -2.3922 -2.3896 1.6583 1.6645 1.9217 2.0131 2.0158 2.0769 2.2232 2.3236 2.5469 2.5630 2.7329 2.7950 5.3658 5.3931 6.1386 6.1528 8.6622 8.6780 9.9951 10.0326 10.1197 10.1286 12.9628 12.9972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8479 PWs) bands (ev): -39.7690 -39.7690 -39.5919 -39.5919 -2.7966 -2.7959 1.5854 1.5982 1.6939 1.6948 1.9403 1.9587 2.2911 2.3426 2.4242 2.4801 4.7366 4.7463 6.0714 6.1100 6.3229 6.3636 9.1527 9.1861 9.7336 9.7673 10.5122 10.5956 10.8638 10.8837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 8490 PWs) bands (ev): -39.7691 -39.7691 -39.5918 -39.5918 -2.8988 -2.8981 1.5967 1.6284 1.6289 1.6671 1.9201 1.9271 2.3175 2.3493 2.4026 2.4706 5.1335 5.1717 5.9288 5.9942 7.3372 7.3715 8.7028 8.7426 10.3549 10.3562 10.5078 10.6419 10.7741 10.7934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8476 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.5448 -2.5427 1.5976 1.6293 1.7329 1.7843 1.9969 2.0469 2.2473 2.3647 2.4564 2.5215 4.0067 4.0846 4.8756 4.9814 5.9277 5.9833 9.3073 9.3215 9.8200 9.8902 10.4715 10.5945 11.9287 12.0937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8489 PWs) bands (ev): -39.7686 -39.7686 -39.5923 -39.5923 -2.3141 -2.3102 1.6536 1.7072 1.8112 1.9505 2.0693 2.0956 2.2704 2.4099 2.5424 2.5811 3.0156 3.1313 4.5361 4.6162 5.4324 5.4765 9.2458 9.2508 10.0304 10.0503 11.3377 11.4712 12.1019 12.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8514 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.4965 -2.4946 1.6222 1.6805 1.7498 1.8376 1.9958 2.0381 2.2551 2.3662 2.4805 2.5289 3.3015 3.3201 5.6921 5.7292 5.9517 5.9795 8.8259 8.8382 9.8373 9.8841 10.4408 10.4436 11.7631 11.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8497 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.5944 -2.5925 1.6357 1.6768 1.7096 1.7475 1.9888 2.0051 2.2677 2.3145 2.4553 2.5168 3.7274 3.7676 5.3623 5.4079 6.7048 6.7369 8.6739 8.6992 10.1091 10.1259 10.3672 10.4161 11.9689 11.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8476 PWs) bands (ev): -39.7688 -39.7688 -39.5921 -39.5921 -2.5448 -2.5427 1.5976 1.6293 1.7329 1.7843 1.9969 2.0469 2.2473 2.3647 2.4564 2.5215 4.0067 4.0846 4.8756 4.9814 5.9277 5.9833 9.3073 9.3215 9.8200 9.8902 10.4715 10.5945 11.9287 12.0937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8485 PWs) bands (ev): -39.7686 -39.7686 -39.5922 -39.5922 -2.3748 -2.3727 1.5251 1.5576 1.8223 1.9014 2.0374 2.1002 2.2887 2.4530 2.4894 2.5467 3.6715 3.7043 4.8023 4.8511 5.0999 5.1247 8.6055 8.6286 9.6171 9.6586 11.8939 11.9029 12.1647 12.1729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8493 PWs) bands (ev): -39.7685 -39.7685 -39.5923 -39.5923 -2.2041 -2.2003 1.5421 1.6027 1.8583 2.0017 2.1013 2.1512 2.3332 2.5020 2.5959 2.6399 3.1737 3.2906 4.2140 4.3670 4.6378 4.7355 8.9221 8.9606 9.7994 9.8617 11.6459 11.7068 13.4744 13.7321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8515 PWs) bands (ev): -39.7685 -39.7685 -39.5924 -39.5924 -2.1771 -2.1720 1.6424 1.7265 1.8687 2.0090 2.0683 2.1443 2.3964 2.4394 2.6275 2.7608 2.8662 3.0633 3.9557 4.0770 4.7839 4.8320 9.2770 9.2926 10.8277 10.8949 11.1011 11.1944 12.5398 12.5858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8489 PWs) bands (ev): -39.7686 -39.7686 -39.5923 -39.5923 -2.3141 -2.3102 1.6536 1.7072 1.8112 1.9505 2.0693 2.0956 2.2704 2.4099 2.5424 2.5811 3.0156 3.1313 4.5361 4.6162 5.4324 5.4765 9.2458 9.2508 10.0304 10.0503 11.3377 11.4712 12.1019 12.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8499 PWs) bands (ev): -39.7687 -39.7687 -39.5922 -39.5922 -2.3922 -2.3896 1.6583 1.6645 1.9217 2.0131 2.0158 2.0769 2.2232 2.3236 2.5469 2.5630 2.7329 2.7950 5.3658 5.3931 6.1386 6.1528 8.6622 8.6780 9.9951 10.0326 10.1197 10.1286 12.9628 12.9972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8489 PWs) bands (ev): -39.7686 -39.7686 -39.5923 -39.5923 -2.3141 -2.3102 1.6536 1.7072 1.8112 1.9505 2.0693 2.0956 2.2704 2.4099 2.5424 2.5811 3.0156 3.1313 4.5361 4.6162 5.4324 5.4765 9.2458 9.2508 10.0304 10.0503 11.3377 11.4712 12.1019 12.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8493 PWs) bands (ev): -39.7685 -39.7685 -39.5923 -39.5923 -2.2041 -2.2003 1.5421 1.6027 1.8583 2.0017 2.1013 2.1512 2.3332 2.5020 2.5959 2.6399 3.1737 3.2906 4.2140 4.3670 4.6378 4.7355 8.9221 8.9606 9.7994 9.8617 11.6459 11.7068 13.4743 13.7321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8526 PWs) bands (ev): -39.7685 -39.7685 -39.5924 -39.5924 -2.1497 -2.1466 1.4648 1.5084 1.9472 2.0699 2.0762 2.1824 2.3956 2.5452 2.6541 2.7076 3.0604 3.1225 4.1585 4.2182 4.6866 4.6872 8.3550 8.3781 9.5280 9.5616 13.1313 13.1925 13.5310 13.5797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8518 PWs) bands (ev): -39.7685 -39.7685 -39.5923 -39.5923 -2.2381 -2.2338 1.5979 1.6776 1.8712 2.0374 2.0657 2.1483 2.3512 2.4712 2.6560 2.6943 2.7641 2.9065 4.2770 4.3338 5.2828 5.2975 8.5891 8.5971 10.9481 11.0476 11.6428 11.6470 12.0566 12.0656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8489 PWs) bands (ev): -39.7686 -39.7686 -39.5923 -39.5923 -2.3141 -2.3102 1.6536 1.7072 1.8112 1.9505 2.0693 2.0956 2.2704 2.4099 2.5424 2.5811 3.0156 3.1313 4.5361 4.6162 5.4324 5.4765 9.2458 9.2508 10.0304 10.0503 11.3377 11.4712 12.1019 12.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8496 PWs) bands (ev): -39.7686 -39.7686 -39.5922 -39.5922 -2.3478 -2.3438 1.6682 1.6832 1.8435 1.9604 2.0351 2.0933 2.2561 2.3395 2.4949 2.5271 3.2353 3.4043 4.2184 4.3217 5.9176 5.9461 8.6710 8.6774 11.0938 11.1492 11.4787 11.6252 12.1292 12.2187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8515 PWs) bands (ev): -39.7685 -39.7685 -39.5924 -39.5924 -2.1771 -2.1720 1.6424 1.7265 1.8687 2.0090 2.0683 2.1443 2.3964 2.4394 2.6275 2.7608 2.8662 3.0633 3.9557 4.0770 4.7839 4.8320 9.2770 9.2926 10.8277 10.8949 11.1011 11.1944 12.5398 12.5858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9139 ev ! total energy = -134.06611285 Ry Harris-Foulkes estimate = -134.06611285 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -40.69092679 Ry hartree contribution = 31.88055934 Ry xc contribution = -41.96314491 Ry ewald contribution = -83.29259499 Ry smearing contrib. (-TS) = -0.00000551 Ry convergence has been achieved in 7 iterations Writing output data file Li2AgSb.save init_run : 6.26s CPU 3.25s WALL ( 1 calls) electrons : 105.50s CPU 54.60s WALL ( 1 calls) Called by init_run: wfcinit : 5.28s CPU 2.71s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 86.64s CPU 44.80s WALL ( 8 calls) sum_band : 17.20s CPU 8.92s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.09s CPU 0.05s WALL ( 8 calls) newd : 1.63s CPU 0.85s WALL ( 8 calls) mix_rho : 0.08s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.23s WALL ( 748 calls) cegterg : 82.66s CPU 42.75s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.60s CPU 1.32s WALL ( 352 calls) addusdens : 0.93s CPU 0.52s WALL ( 8 calls) Called by *egterg: h_psi : 66.14s CPU 34.34s WALL ( 1419 calls) s_psi : 2.19s CPU 1.11s WALL ( 1419 calls) g_psi : 0.11s CPU 0.06s WALL ( 1023 calls) cdiaghg : 12.41s CPU 6.36s WALL ( 1331 calls) cegterg:over : 2.04s CPU 1.04s WALL ( 1023 calls) cegterg:upda : 2.10s CPU 1.04s WALL ( 1023 calls) cegterg:last : 0.60s CPU 0.30s WALL ( 352 calls) cdiaghg:chol : 0.74s CPU 0.39s WALL ( 1331 calls) cdiaghg:inve : 0.20s CPU 0.09s WALL ( 1331 calls) cdiaghg:para : 0.73s CPU 0.40s WALL ( 2662 calls) Called by h_psi: h_psi:vloc : 61.15s CPU 31.71s WALL ( 1419 calls) h_psi:vnl : 4.88s CPU 2.56s WALL ( 1419 calls) add_vuspsi : 2.66s CPU 1.38s WALL ( 1419 calls) General routines calbec : 2.94s CPU 1.54s WALL ( 1771 calls) fft : 0.39s CPU 0.20s WALL ( 154 calls) fftw : 69.82s CPU 36.25s WALL ( 142180 calls) Parallel routines fft_scatter : 33.24s CPU 17.15s WALL ( 142334 calls) PWSCF : 1m56.17s CPU 1m 4.55s WALL This run was terminated on: 21:48:21 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=