Program PWSCF v.5.1.1 starts on 27Aug2015 at 17:35:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 16 5 477 289 49 Max 23 17 6 480 301 53 Sum 1069 769 241 22995 14211 2421 bravais-lattice index = 14 lattice parameter (alat) = 7.9920 a.u. unit-cell volume = 360.9590 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.992040 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: /home/autes/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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ga 13.00 69.72300 Ga( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14211 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 26) NL pseudopotentials 0.04 Mb ( 40, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 80, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 17.99670, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 38.1 secs per-process dynamical memory: 28.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.0 secs total energy = -190.93659361 Ry Harris-Foulkes estimate = -190.93970851 Ry estimated scf accuracy < 0.02651285 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 48.7 secs total energy = -190.93589222 Ry Harris-Foulkes estimate = -190.93717578 Ry estimated scf accuracy < 0.01090831 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 51.0 secs total energy = -190.93617655 Ry Harris-Foulkes estimate = -190.93626171 Ry estimated scf accuracy < 0.00095741 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 3.1 total cpu time spent up to now is 53.8 secs total energy = -190.93630070 Ry Harris-Foulkes estimate = -190.93630174 Ry estimated scf accuracy < 0.00002799 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 3.0 total cpu time spent up to now is 56.9 secs total energy = -190.93630842 Ry Harris-Foulkes estimate = -190.93631149 Ry estimated scf accuracy < 0.00000659 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 59.6 secs total energy = -190.93630888 Ry Harris-Foulkes estimate = -190.93630915 Ry estimated scf accuracy < 0.00000078 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 62.2 secs total energy = -190.93630907 Ry Harris-Foulkes estimate = -190.93630907 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs total energy = -190.93630909 Ry Harris-Foulkes estimate = -190.93630908 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 67.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.5772 -8.5772 -8.5772 -8.5772 -8.1472 -8.1472 -8.1045 -8.1045 -8.1045 -8.1045 -5.1651 -5.1651 6.2977 6.2977 7.0316 7.0316 7.0316 7.0316 7.3552 7.3552 9.4102 9.4102 9.6320 9.6320 9.6320 9.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1796 PWs) bands (ev): -8.5788 -8.5785 -8.5785 -8.5745 -8.1473 -8.1473 -8.1076 -8.1076 -8.1047 -8.1001 -4.9385 -4.9385 4.4712 4.4712 6.2125 6.2125 6.6590 6.6595 8.0891 8.0891 9.9444 9.9444 10.1182 10.1265 10.6421 10.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1793 PWs) bands (ev): -8.5816 -8.5816 -8.5781 -8.5728 -8.1470 -8.1470 -8.1143 -8.1143 -8.1003 -8.0946 -4.3030 -4.3030 2.0652 2.0652 5.6704 5.6704 6.0991 6.0994 7.6774 7.6774 10.4747 10.4747 10.6333 10.6431 12.9232 12.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1790 PWs) bands (ev): -8.5844 -8.5844 -8.5758 -8.5734 -8.1461 -8.1461 -8.1194 -8.1194 -8.0946 -8.0921 -3.5202 -3.5202 0.3487 0.3487 5.3517 5.3517 5.7725 5.7725 7.3897 7.3897 10.5026 10.5026 10.6184 10.6216 13.3495 13.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1796 PWs) bands (ev): -8.5788 -8.5785 -8.5785 -8.5745 -8.1473 -8.1473 -8.1076 -8.1076 -8.1047 -8.1001 -4.9385 -4.9385 4.4712 4.4712 6.2125 6.2125 6.6590 6.6595 8.0891 8.0891 9.9444 9.9444 10.1182 10.1265 10.6421 10.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1796 PWs) bands (ev): -8.5812 -8.5812 -8.5741 -8.5741 -8.1477 -8.1477 -8.1063 -8.1063 -8.1034 -8.1034 -4.8619 -4.8619 4.4899 4.4899 5.7021 5.7021 6.0328 6.0328 8.5898 8.5898 9.5838 9.5838 10.8285 10.8285 10.9240 10.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1791 PWs) bands (ev): -8.5880 -8.5816 -8.5739 -8.5697 -8.1536 -8.1432 -8.1109 -8.1089 -8.1018 -8.0981 -4.3566 -4.3548 2.6161 2.6800 4.9692 5.1836 5.3788 5.4302 8.6303 8.7715 9.8113 9.8466 11.5314 11.5874 11.6841 11.6997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1787 PWs) bands (ev): -8.5948 -8.5818 -8.5726 -8.5670 -8.1600 -8.1360 -8.1177 -8.1133 -8.0961 -8.0940 -3.5721 -3.5688 0.7803 0.8296 4.3560 4.5380 5.0969 5.1362 8.5140 8.6096 10.3082 10.3407 11.5774 11.5795 12.4185 12.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1770 PWs) bands (ev): -8.5969 -8.5826 -8.5709 -8.5666 -8.1622 -8.1306 -8.1230 -8.1145 -8.0939 -8.0929 -3.2010 -3.1977 0.1336 0.1821 4.0076 4.1665 5.2558 5.2813 8.4545 8.5397 10.4634 10.4771 11.2158 11.2173 13.9600 14.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1782 PWs) bands (ev): -8.5927 -8.5830 -8.5704 -8.5690 -8.1592 -8.1358 -8.1183 -8.1124 -8.0978 -8.0942 -3.8492 -3.8455 1.3300 1.3988 4.0750 4.2540 5.7521 5.7766 8.6246 8.7253 10.7364 10.7546 10.8651 10.8672 12.6609 12.6898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1781 PWs) bands (ev): -8.5845 -8.5818 -8.5736 -8.5721 -8.1526 -8.1426 -8.1118 -8.1088 -8.1026 -8.0978 -4.5730 -4.5711 3.1571 3.2660 4.7931 5.0298 6.3469 6.3826 8.6948 8.8460 10.1708 10.1882 10.3639 10.3789 11.6845 11.7535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1793 PWs) bands (ev): -8.5816 -8.5816 -8.5781 -8.5728 -8.1470 -8.1470 -8.1143 -8.1143 -8.1003 -8.0946 -4.3030 -4.3030 2.0652 2.0652 5.6704 5.6704 6.0991 6.0994 7.6774 7.6774 10.4747 10.4747 10.6333 10.6431 12.9232 12.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1791 PWs) bands (ev): -8.5880 -8.5816 -8.5739 -8.5697 -8.1536 -8.1432 -8.1109 -8.1089 -8.1018 -8.0981 -4.3566 -4.3548 2.6161 2.6800 4.9692 5.1836 5.3788 5.4302 8.6303 8.7715 9.8113 9.8466 11.5314 11.5874 11.6841 11.6997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1764 PWs) bands (ev): -8.5888 -8.5888 -8.5683 -8.5683 -8.1505 -8.1505 -8.1041 -8.1041 -8.1024 -8.1024 -3.9895 -3.9895 2.1083 2.1083 4.5584 4.5584 4.8359 4.8359 7.8175 7.8175 9.3226 9.3226 13.0228 13.0228 13.2206 13.2206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1782 PWs) bands (ev): -8.5988 -8.5864 -8.5680 -8.5631 -8.1629 -8.1409 -8.1078 -8.1068 -8.0990 -8.0963 -3.2950 -3.2924 0.8153 0.8814 3.7027 3.8883 4.4279 4.4661 8.0926 8.1394 9.4199 9.4862 12.8694 12.9279 13.5802 13.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1767 PWs) bands (ev): -8.6046 -8.5847 -8.5675 -8.5590 -8.1713 -8.1307 -8.1140 -8.1099 -8.0961 -8.0930 -2.7288 -2.7284 0.0029 0.1037 2.8664 3.0684 4.5714 4.5920 8.3015 8.3247 11.3344 11.5220 12.5746 12.5812 13.0796 13.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1784 PWs) bands (ev): -8.6023 -8.5843 -8.5682 -8.5605 -8.1698 -8.1247 -8.1231 -8.1108 -8.0956 -8.0934 -3.1297 -3.1254 0.5099 0.6298 2.8138 3.0343 5.0974 5.1150 8.6925 8.7273 11.8549 12.1135 12.1938 12.2228 12.5674 12.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1782 PWs) bands (ev): -8.5927 -8.5830 -8.5704 -8.5690 -8.1592 -8.1358 -8.1183 -8.1124 -8.0978 -8.0942 -3.8492 -3.8455 1.3300 1.3988 4.0750 4.2540 5.7521 5.7766 8.6246 8.7253 10.7364 10.7546 10.8651 10.8672 12.6609 12.6898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1790 PWs) bands (ev): -8.5844 -8.5844 -8.5758 -8.5734 -8.1461 -8.1461 -8.1194 -8.1194 -8.0946 -8.0921 -3.5202 -3.5202 0.3487 0.3487 5.3517 5.3517 5.7725 5.7725 7.3897 7.3897 10.5026 10.5026 10.6184 10.6216 13.3495 13.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1787 PWs) bands (ev): -8.5948 -8.5818 -8.5726 -8.5670 -8.1600 -8.1360 -8.1177 -8.1133 -8.0961 -8.0940 -3.5721 -3.5688 0.7803 0.8296 4.3560 4.5380 5.0969 5.1362 8.5140 8.6096 10.3082 10.3407 11.5774 11.5795 12.4185 12.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1782 PWs) bands (ev): -8.5988 -8.5864 -8.5680 -8.5631 -8.1629 -8.1409 -8.1078 -8.1068 -8.0990 -8.0963 -3.2950 -3.2924 0.8153 0.8814 3.7027 3.8883 4.4279 4.4661 8.0926 8.1394 9.4199 9.4862 12.8694 12.9279 13.5802 13.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1748 PWs) bands (ev): -8.5948 -8.5948 -8.5640 -8.5640 -8.1536 -8.1536 -8.1041 -8.1041 -8.0968 -8.0968 -2.7589 -2.7589 0.0874 0.0874 3.9219 3.9219 4.1808 4.1808 7.5589 7.5589 8.1533 8.1533 15.2615 15.2615 15.5255 15.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1770 PWs) bands (ev): -8.6033 -8.5886 -8.5655 -8.5601 -8.1670 -8.1405 -8.1071 -8.1030 -8.1002 -8.0930 -2.4129 -2.4088 -0.3289 -0.2625 3.2417 3.4057 4.1107 4.1402 7.8588 7.8836 8.9615 9.0313 14.6987 14.9719 15.0406 15.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1767 PWs) bands (ev): -8.6046 -8.5847 -8.5675 -8.5590 -8.1713 -8.1307 -8.1140 -8.1099 -8.0961 -8.0930 -2.7288 -2.7284 0.0029 0.1037 2.8664 3.0684 4.5714 4.5920 8.3015 8.3247 11.3344 11.5220 12.5746 12.5812 13.0796 13.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1770 PWs) bands (ev): -8.5969 -8.5826 -8.5709 -8.5666 -8.1622 -8.1306 -8.1230 -8.1145 -8.0939 -8.0929 -3.2010 -3.1977 0.1336 0.1821 4.0076 4.1665 5.2558 5.2813 8.4545 8.5397 10.4634 10.4771 11.2158 11.2173 13.9600 14.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1791 PWs) bands (ev): -8.5880 -8.5816 -8.5739 -8.5697 -8.1536 -8.1432 -8.1109 -8.1089 -8.1018 -8.0981 -4.3566 -4.3548 2.6161 2.6800 4.9692 5.1836 5.3788 5.4302 8.6303 8.7715 9.8113 9.8466 11.5314 11.5874 11.6841 11.6997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1781 PWs) bands (ev): -8.5845 -8.5818 -8.5736 -8.5721 -8.1526 -8.1426 -8.1118 -8.1088 -8.1026 -8.0978 -4.5730 -4.5711 3.1571 3.2660 4.7931 5.0298 6.3469 6.3826 8.6948 8.8460 10.1708 10.1882 10.3639 10.3789 11.6845 11.7535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1789 PWs) bands (ev): -8.5961 -8.5836 -8.5698 -8.5654 -8.1622 -8.1370 -8.1131 -8.1093 -8.0982 -8.0967 -3.7528 -3.7490 1.4823 1.5809 3.7158 3.9462 4.9604 5.1192 9.1254 9.3570 9.9620 9.9948 11.1268 11.1575 12.8004 12.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1773 PWs) bands (ev): -8.6029 -8.5839 -8.5677 -8.5611 -8.1701 -8.1275 -8.1189 -8.1106 -8.0953 -8.0939 -3.0120 -3.0088 0.2964 0.3915 3.1458 3.3605 4.5013 4.6319 9.3892 9.5811 10.3062 10.3333 11.8274 11.9463 13.2808 13.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1787 PWs) bands (ev): -8.5948 -8.5818 -8.5726 -8.5670 -8.1600 -8.1360 -8.1177 -8.1133 -8.0961 -8.0940 -3.5721 -3.5688 0.7803 0.8296 4.3560 4.5380 5.0969 5.1362 8.5140 8.6096 10.3082 10.3407 11.5774 11.5795 12.4185 12.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1782 PWs) bands (ev): -8.5927 -8.5830 -8.5704 -8.5690 -8.1592 -8.1358 -8.1183 -8.1124 -8.0978 -8.0942 -3.8492 -3.8455 1.3300 1.3988 4.0750 4.2540 5.7521 5.7766 8.6246 8.7253 10.7364 10.7546 10.8651 10.8672 12.6609 12.6898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1789 PWs) bands (ev): -8.5961 -8.5836 -8.5698 -8.5654 -8.1622 -8.1370 -8.1131 -8.1093 -8.0982 -8.0967 -3.7528 -3.7490 1.4823 1.5809 3.7158 3.9462 4.9604 5.1192 9.1254 9.3570 9.9620 9.9948 11.1268 11.1575 12.8004 12.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1782 PWs) bands (ev): -8.5988 -8.5864 -8.5680 -8.5631 -8.1629 -8.1409 -8.1078 -8.1068 -8.0990 -8.0963 -3.2950 -3.2924 0.8153 0.8814 3.7027 3.8883 4.4279 4.4661 8.0926 8.1394 9.4199 9.4862 12.8694 12.9279 13.5802 13.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1767 PWs) bands (ev): -8.6047 -8.5861 -8.5654 -8.5600 -8.1708 -8.1344 -8.1082 -8.1077 -8.0986 -8.0934 -2.6560 -2.6555 0.0126 0.1008 3.2382 3.4937 3.7398 3.8927 8.9024 9.0590 9.3830 9.4152 12.5556 12.6511 14.5612 14.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1773 PWs) bands (ev): -8.6075 -8.5849 -8.5650 -8.5580 -8.1757 -8.1249 -8.1160 -8.1090 -8.0964 -8.0930 -2.4800 -2.4759 -0.1636 -0.0426 2.7416 2.9706 3.8354 3.9411 9.3872 9.5170 11.3457 11.5754 12.0233 12.0846 12.2809 12.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1773 PWs) bands (ev): -8.6029 -8.5839 -8.5677 -8.5611 -8.1701 -8.1275 -8.1189 -8.1106 -8.0953 -8.0939 -3.0120 -3.0088 0.2964 0.3915 3.1458 3.3605 4.5013 4.6319 9.3892 9.5811 10.3062 10.3333 11.8274 11.9463 13.2808 13.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1770 PWs) bands (ev): -8.5969 -8.5826 -8.5709 -8.5666 -8.1622 -8.1306 -8.1230 -8.1145 -8.0939 -8.0929 -3.2010 -3.1977 0.1336 0.1821 4.0076 4.1665 5.2558 5.2813 8.4545 8.5397 10.4634 10.4771 11.2158 11.2173 13.9600 14.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1773 PWs) bands (ev): -8.6029 -8.5839 -8.5677 -8.5611 -8.1701 -8.1275 -8.1189 -8.1106 -8.0953 -8.0939 -3.0120 -3.0088 0.2964 0.3915 3.1458 3.3605 4.5013 4.6319 9.3892 9.5811 10.3062 10.3333 11.8274 11.9463 13.2808 13.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1767 PWs) bands (ev): -8.6047 -8.5861 -8.5654 -8.5600 -8.1708 -8.1344 -8.1082 -8.1077 -8.0986 -8.0934 -2.6560 -2.6555 0.0126 0.1008 3.2382 3.4937 3.7398 3.8927 8.9024 9.0590 9.3830 9.4152 12.5556 12.6511 14.5612 14.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1770 PWs) bands (ev): -8.6033 -8.5886 -8.5655 -8.5601 -8.1670 -8.1405 -8.1071 -8.1030 -8.1002 -8.0930 -2.4129 -2.4088 -0.3289 -0.2625 3.2417 3.4057 4.1107 4.1402 7.8588 7.8836 8.9615 9.0313 14.6987 14.9719 15.0406 15.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1767 PWs) bands (ev): -8.6046 -8.5847 -8.5675 -8.5590 -8.1713 -8.1307 -8.1140 -8.1099 -8.0961 -8.0930 -2.7288 -2.7284 0.0029 0.1037 2.8664 3.0684 4.5714 4.5920 8.3015 8.3247 11.3344 11.5220 12.5746 12.5812 13.0796 13.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1773 PWs) bands (ev): -8.6029 -8.5839 -8.5677 -8.5611 -8.1701 -8.1275 -8.1189 -8.1106 -8.0953 -8.0939 -3.0120 -3.0088 0.2964 0.3915 3.1458 3.3605 4.5013 4.6319 9.3892 9.5811 10.3062 10.3333 11.8274 11.9463 13.2808 13.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1784 PWs) bands (ev): -8.6023 -8.5843 -8.5682 -8.5605 -8.1698 -8.1247 -8.1231 -8.1108 -8.0956 -8.0934 -3.1297 -3.1254 0.5099 0.6298 2.8138 3.0343 5.0974 5.1150 8.6925 8.7273 11.8549 12.1135 12.1938 12.2228 12.5674 12.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1773 PWs) bands (ev): -8.6075 -8.5849 -8.5650 -8.5580 -8.1757 -8.1249 -8.1160 -8.1090 -8.0964 -8.0930 -2.4800 -2.4759 -0.1636 -0.0426 2.7416 2.9706 3.8354 3.9411 9.3872 9.5170 11.3457 11.5754 12.0233 12.0846 12.2809 12.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1948 ev ! total energy = -190.93630910 Ry Harris-Foulkes estimate = -190.93630910 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -125.46316658 Ry hartree contribution = 78.28984349 Ry xc contribution = -55.84268391 Ry ewald contribution = -87.92030210 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaSb.save init_run : 5.36s CPU 15.04s WALL ( 1 calls) electrons : 27.42s CPU 29.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 1.77s WALL ( 1 calls) potinit : 0.33s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 22.08s CPU 22.47s WALL ( 10 calls) sum_band : 3.94s CPU 4.34s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.82s WALL ( 10 calls) v_h : 0.01s CPU 0.05s WALL ( 10 calls) v_xc : 0.17s CPU 0.49s WALL ( 10 calls) newd : 1.20s CPU 1.39s WALL ( 10 calls) mix_rho : 0.30s CPU 1.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 924 calls) cegterg : 20.94s CPU 20.97s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.45s WALL ( 440 calls) addusdens : 0.32s CPU 0.36s WALL ( 10 calls) Called by *egterg: h_psi : 13.59s CPU 14.65s WALL ( 1435 calls) s_psi : 1.16s CPU 1.27s WALL ( 1435 calls) g_psi : 0.00s CPU 0.02s WALL ( 951 calls) cdiaghg : 3.36s CPU 3.20s WALL ( 1347 calls) cegterg:over : 1.39s CPU 1.14s WALL ( 951 calls) cegterg:upda : 0.02s CPU 0.16s WALL ( 951 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 11.47s CPU 11.94s WALL ( 1435 calls) h_psi:vnl : 2.12s CPU 2.68s WALL ( 1435 calls) add_vuspsi : 0.46s CPU 0.86s WALL ( 1435 calls) General routines calbec : 2.28s CPU 2.27s WALL ( 1875 calls) fft : 0.69s CPU 1.39s WALL ( 304 calls) ffts : 0.06s CPU 0.11s WALL ( 80 calls) fftw : 13.54s CPU 13.82s WALL ( 134620 calls) interpolate : 0.16s CPU 0.23s WALL ( 80 calls) Parallel routines fft_scatter : 10.11s CPU 10.26s WALL ( 135004 calls) PWSCF : 0m40.18s CPU 1m11.26s WALL This run was terminated on: 17:36:48 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=