Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:21:22 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 26 17 5 606 333 55 Max 28 18 6 608 347 60 Sum 1261 847 253 29123 16361 2733 bravais-lattice index = 14 lattice parameter (alat) = 8.6535 a.u. unit-cell volume = 458.2021 (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 = 41.0000 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)= 8.653478 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 In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sb 5.00 121.76000 Sb( 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: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 94, 26) NL pseudopotentials 0.05 Mb ( 47, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 607) G-vector shells 0.00 Mb ( 231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 94, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 17.99648, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 38.5 secs per-process dynamical memory: 29.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.2 total cpu time spent up to now is 46.8 secs total energy = -160.09299267 Ry Harris-Foulkes estimate = -160.09979344 Ry estimated scf accuracy < 0.03076360 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 49.5 secs total energy = -160.09326635 Ry Harris-Foulkes estimate = -160.09462005 Ry estimated scf accuracy < 0.00954090 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-05, avg # of iterations = 1.3 total cpu time spent up to now is 51.9 secs total energy = -160.09399508 Ry Harris-Foulkes estimate = -160.09404556 Ry estimated scf accuracy < 0.00159766 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 3.1 total cpu time spent up to now is 54.8 secs total energy = -160.09418807 Ry Harris-Foulkes estimate = -160.09418009 Ry estimated scf accuracy < 0.00005215 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 3.1 total cpu time spent up to now is 57.8 secs total energy = -160.09420010 Ry Harris-Foulkes estimate = -160.09420025 Ry estimated scf accuracy < 0.00000761 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 2.4 total cpu time spent up to now is 60.5 secs total energy = -160.09420245 Ry Harris-Foulkes estimate = -160.09420132 Ry estimated scf accuracy < 0.00000123 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 2.2 total cpu time spent up to now is 63.2 secs total energy = -160.09420274 Ry Harris-Foulkes estimate = -160.09420271 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.6 total cpu time spent up to now is 66.0 secs total energy = -160.09420279 Ry Harris-Foulkes estimate = -160.09420281 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.1 total cpu time spent up to now is 69.0 secs total energy = -160.09420281 Ry Harris-Foulkes estimate = -160.09420281 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 71.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -9.0907 -9.0907 -9.0907 -9.0907 -8.2818 -8.2818 -8.2224 -8.2224 -8.2224 -8.2224 -4.7304 -4.7304 5.4826 5.4826 5.8222 5.8222 6.2323 6.2323 6.2323 6.2323 8.6545 8.6545 9.0829 9.0829 9.0829 9.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5000 0.5000 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2034 PWs) bands (ev): -9.0924 -9.0917 -9.0917 -9.0874 -8.2818 -8.2818 -8.2266 -8.2266 -8.2220 -8.2161 -4.5459 -4.5459 3.8469 3.8469 5.4715 5.4715 5.9567 5.9634 6.9717 6.9717 9.1529 9.1529 9.4500 9.4546 9.5087 9.5087 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 ( 2012 PWs) bands (ev): -9.0942 -9.0942 -9.0913 -9.0851 -8.2815 -8.2815 -8.2356 -8.2356 -8.2152 -8.2078 -4.0420 -4.0420 1.9033 1.9033 5.0369 5.0369 5.5085 5.5152 6.7820 6.7820 9.6283 9.6283 9.8848 9.8890 11.2396 11.2396 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 ( 2033 PWs) bands (ev): -9.0966 -9.0966 -9.0884 -9.0857 -8.2811 -8.2811 -8.2424 -8.2424 -8.2069 -8.2036 -3.4681 -3.4681 0.5595 0.5595 4.7674 4.7674 5.2353 5.2380 6.5579 6.5579 9.7081 9.7081 9.9055 9.9071 12.1635 12.1635 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 ( 2034 PWs) bands (ev): -9.0924 -9.0917 -9.0917 -9.0874 -8.2818 -8.2818 -8.2266 -8.2266 -8.2220 -8.2161 -4.5459 -4.5459 3.8469 3.8469 5.4715 5.4715 5.9567 5.9634 6.9717 6.9717 9.1529 9.1529 9.4500 9.4546 9.5087 9.5087 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 ( 2029 PWs) bands (ev): -9.0951 -9.0951 -9.0865 -9.0865 -8.2825 -8.2825 -8.2245 -8.2245 -8.2205 -8.2205 -4.4836 -4.4836 3.7754 3.7754 5.1222 5.1222 5.4467 5.4467 7.7600 7.7600 8.3741 8.3741 9.9115 9.9115 10.0106 10.0106 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 ( 2029 PWs) bands (ev): -9.1025 -9.0949 -9.0858 -9.0811 -8.2911 -8.2766 -8.2311 -8.2276 -8.2175 -8.2125 -4.0814 -4.0799 2.2973 2.3380 4.5437 4.6698 4.9146 4.9584 7.8018 7.9316 8.7323 8.7863 10.5542 10.5683 10.6470 10.6806 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 ( 2034 PWs) bands (ev): -9.1099 -9.0947 -9.0840 -9.0773 -8.3008 -8.2668 -8.2406 -8.2332 -8.2091 -8.2064 -3.4936 -3.4927 0.8606 0.9077 4.0315 4.1501 4.6587 4.6921 7.6172 7.6965 9.4097 9.4359 10.6104 10.6106 11.2844 11.3150 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 ( 2020 PWs) bands (ev): -9.1121 -9.0957 -9.0822 -9.0765 -8.3042 -8.2593 -8.2482 -8.2347 -8.2060 -8.2048 -3.2434 -3.2426 0.3839 0.4374 3.7492 3.8586 4.7722 4.7915 7.5339 7.6105 9.6231 9.6390 10.3305 10.3328 12.4762 12.5169 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 ( 2023 PWs) bands (ev): -9.1071 -9.0966 -9.0821 -9.0794 -8.2991 -8.2661 -8.2417 -8.2321 -8.2115 -8.2070 -3.6950 -3.6930 1.2815 1.3410 3.8379 3.9594 5.1702 5.1849 7.6254 7.7227 9.8429 9.8576 10.0208 10.0256 11.2389 11.2429 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 ( 2023 PWs) bands (ev): -9.0981 -9.0957 -9.0857 -9.0844 -8.2893 -8.2754 -8.2326 -8.2279 -8.2187 -8.2126 -4.2527 -4.2508 2.7426 2.8050 4.4700 4.6116 5.6464 5.6673 7.5673 7.6980 9.3233 9.4234 9.4983 9.5029 10.4719 10.5149 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 ( 2012 PWs) bands (ev): -9.0942 -9.0942 -9.0913 -9.0851 -8.2815 -8.2815 -8.2356 -8.2356 -8.2152 -8.2078 -4.0420 -4.0420 1.9033 1.9033 5.0369 5.0369 5.5085 5.5152 6.7820 6.7820 9.6283 9.6283 9.8848 9.8890 11.2396 11.2396 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 ( 2029 PWs) bands (ev): -9.1025 -9.0949 -9.0858 -9.0811 -8.2911 -8.2766 -8.2311 -8.2276 -8.2175 -8.2125 -4.0814 -4.0799 2.2973 2.3380 4.5437 4.6698 4.9146 4.9584 7.8018 7.9316 8.7323 8.7863 10.5542 10.5683 10.6470 10.6806 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 ( 2032 PWs) bands (ev): -9.1037 -9.1037 -9.0789 -9.0789 -8.2883 -8.2883 -8.2204 -8.2204 -8.2185 -8.2185 -3.7949 -3.7949 1.8360 1.8360 4.2158 4.2158 4.4326 4.4326 7.4133 7.4133 8.3949 8.3949 11.7454 11.7454 11.8571 11.8571 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 ( 2035 PWs) bands (ev): -9.1153 -9.1004 -9.0780 -9.0724 -8.3063 -8.2754 -8.2246 -8.2245 -8.2129 -8.2095 -3.2861 -3.2857 0.8394 0.8955 3.5494 3.6708 4.0932 4.1320 7.5891 7.6209 8.5716 8.6212 11.5442 11.5673 12.2348 12.2465 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 ( 2042 PWs) bands (ev): -9.1221 -9.0983 -9.0776 -9.0675 -8.3178 -8.2607 -8.2349 -8.2273 -8.2091 -8.2051 -2.9280 -2.9218 0.2701 0.3699 2.8788 3.0175 4.2091 4.2269 7.7025 7.7360 10.0052 10.1994 11.3762 11.5277 11.8281 11.8470 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 ( 2037 PWs) bands (ev): -9.1190 -9.0979 -9.0789 -9.0692 -8.3148 -8.2500 -8.2492 -8.2289 -8.2084 -8.2059 -3.1801 -3.1781 0.6186 0.7286 2.8484 3.0009 4.6406 4.6522 7.9268 7.9899 10.4752 10.7717 10.9974 11.0185 11.1902 11.4351 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 ( 2023 PWs) bands (ev): -9.1071 -9.0966 -9.0821 -9.0794 -8.2991 -8.2661 -8.2417 -8.2321 -8.2115 -8.2070 -3.6950 -3.6930 1.2815 1.3410 3.8379 3.9594 5.1702 5.1849 7.6254 7.7227 9.8429 9.8576 10.0208 10.0256 11.2389 11.2429 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 ( 2033 PWs) bands (ev): -9.0966 -9.0966 -9.0884 -9.0857 -8.2811 -8.2811 -8.2424 -8.2424 -8.2069 -8.2036 -3.4681 -3.4681 0.5595 0.5595 4.7674 4.7674 5.2353 5.2380 6.5579 6.5579 9.7081 9.7081 9.9055 9.9071 12.1635 12.1635 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 ( 2034 PWs) bands (ev): -9.1099 -9.0947 -9.0840 -9.0773 -8.3008 -8.2668 -8.2406 -8.2332 -8.2091 -8.2064 -3.4936 -3.4927 0.8606 0.9077 4.0315 4.1501 4.6587 4.6921 7.6172 7.6965 9.4097 9.4359 10.6104 10.6106 11.2844 11.3150 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 ( 2035 PWs) bands (ev): -9.1153 -9.1004 -9.0780 -9.0724 -8.3063 -8.2754 -8.2246 -8.2245 -8.2129 -8.2095 -3.2861 -3.2857 0.8394 0.8955 3.5494 3.6708 4.0932 4.1320 7.5891 7.6209 8.5716 8.6212 11.5442 11.5673 12.2348 12.2465 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 ( 2032 PWs) bands (ev): -9.1108 -9.1108 -9.0730 -9.0730 -8.2948 -8.2948 -8.2193 -8.2193 -8.2103 -8.2103 -2.9342 -2.9342 0.3277 0.3277 3.6851 3.6851 3.8643 3.8643 7.2005 7.2005 7.5940 7.5940 13.5744 13.5744 13.7663 13.7663 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 ( 2048 PWs) bands (ev): -9.1209 -9.1029 -9.0746 -9.0685 -8.3132 -8.2760 -8.2229 -8.2187 -8.2144 -8.2048 -2.7440 -2.7369 0.0652 0.1306 3.1716 3.2833 3.8200 3.8509 7.4080 7.4213 8.2595 8.3128 13.0541 13.1838 13.4242 13.4364 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 ( 2042 PWs) bands (ev): -9.1221 -9.0983 -9.0776 -9.0675 -8.3178 -8.2607 -8.2349 -8.2273 -8.2091 -8.2051 -2.9280 -2.9218 0.2701 0.3699 2.8788 3.0175 4.2091 4.2269 7.7025 7.7360 10.0052 10.1994 11.3762 11.5277 11.8281 11.8470 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 ( 2020 PWs) bands (ev): -9.1121 -9.0957 -9.0822 -9.0765 -8.3042 -8.2593 -8.2482 -8.2347 -8.2060 -8.2048 -3.2434 -3.2426 0.3839 0.4374 3.7492 3.8586 4.7722 4.7915 7.5339 7.6105 9.6231 9.6390 10.3305 10.3328 12.4762 12.5169 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 ( 2029 PWs) bands (ev): -9.1025 -9.0949 -9.0858 -9.0811 -8.2911 -8.2766 -8.2311 -8.2276 -8.2175 -8.2125 -4.0814 -4.0799 2.2973 2.3380 4.5437 4.6698 4.9146 4.9584 7.8018 7.9316 8.7323 8.7863 10.5542 10.5683 10.6470 10.6806 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 ( 2023 PWs) bands (ev): -9.0981 -9.0957 -9.0857 -9.0844 -8.2893 -8.2754 -8.2326 -8.2279 -8.2187 -8.2126 -4.2527 -4.2508 2.7426 2.8050 4.4700 4.6116 5.6464 5.6673 7.5673 7.6980 9.3233 9.4234 9.4983 9.5029 10.4719 10.5149 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 ( 2030 PWs) bands (ev): -9.1118 -9.0971 -9.0809 -9.0754 -8.3039 -8.2685 -8.2342 -8.2272 -8.2121 -8.2103 -3.6187 -3.6170 1.3594 1.4343 3.5795 3.7311 4.5689 4.6580 8.2772 8.5526 8.7819 8.9488 10.2615 10.3295 11.5669 11.6507 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 ( 2036 PWs) bands (ev): -9.1200 -9.0970 -9.0784 -9.0699 -8.3156 -8.2551 -8.2426 -8.2285 -8.2081 -8.2063 -3.1043 -3.1014 0.4733 0.5663 3.0923 3.2407 4.2037 4.2712 8.4011 8.5555 9.4501 9.5081 10.6264 10.7683 12.0133 12.1337 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 ( 2034 PWs) bands (ev): -9.1099 -9.0947 -9.0840 -9.0773 -8.3008 -8.2668 -8.2406 -8.2332 -8.2091 -8.2064 -3.4936 -3.4927 0.8606 0.9077 4.0315 4.1501 4.6587 4.6921 7.6172 7.6965 9.4097 9.4359 10.6104 10.6106 11.2844 11.3150 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 ( 2023 PWs) bands (ev): -9.1071 -9.0966 -9.0821 -9.0794 -8.2991 -8.2661 -8.2417 -8.2321 -8.2115 -8.2070 -3.6950 -3.6930 1.2815 1.3410 3.8379 3.9594 5.1702 5.1849 7.6254 7.7227 9.8429 9.8576 10.0208 10.0256 11.2389 11.2429 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 ( 2030 PWs) bands (ev): -9.1118 -9.0971 -9.0809 -9.0754 -8.3039 -8.2685 -8.2342 -8.2272 -8.2121 -8.2103 -3.6187 -3.6170 1.3594 1.4343 3.5795 3.7311 4.5689 4.6580 8.2772 8.5526 8.7819 8.9488 10.2615 10.3295 11.5669 11.6507 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 ( 2035 PWs) bands (ev): -9.1153 -9.1004 -9.0780 -9.0724 -8.3063 -8.2754 -8.2246 -8.2245 -8.2129 -8.2095 -3.2861 -3.2857 0.8394 0.8955 3.5494 3.6708 4.0932 4.1320 7.5891 7.6209 8.5716 8.6212 11.5442 11.5673 12.2348 12.2465 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 ( 2026 PWs) bands (ev): -9.1227 -9.0996 -9.0750 -9.0686 -8.3178 -8.2664 -8.2266 -8.2239 -8.2122 -8.2056 -2.8763 -2.8701 0.2707 0.3558 3.1732 3.3542 3.5849 3.6794 8.2423 8.3571 8.5569 8.5843 11.3416 11.3795 13.0080 13.0756 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 ( 2042 PWs) bands (ev): -9.1260 -9.0979 -9.0748 -9.0662 -8.3242 -8.2522 -8.2382 -8.2254 -8.2095 -8.2052 -2.7795 -2.7689 0.1631 0.2805 2.7903 2.9517 3.6670 3.7174 8.5582 8.6683 10.0369 10.2489 10.7729 10.8823 11.3742 11.4438 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 ( 2036 PWs) bands (ev): -9.1200 -9.0970 -9.0784 -9.0699 -8.3156 -8.2551 -8.2426 -8.2285 -8.2081 -8.2063 -3.1043 -3.1014 0.4733 0.5663 3.0923 3.2407 4.2037 4.2712 8.4011 8.5555 9.4501 9.5081 10.6264 10.7683 12.0133 12.1337 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 ( 2020 PWs) bands (ev): -9.1121 -9.0957 -9.0822 -9.0765 -8.3042 -8.2593 -8.2482 -8.2347 -8.2060 -8.2048 -3.2434 -3.2426 0.3839 0.4374 3.7492 3.8586 4.7722 4.7915 7.5339 7.6105 9.6231 9.6390 10.3305 10.3328 12.4762 12.5169 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 ( 2036 PWs) bands (ev): -9.1200 -9.0970 -9.0784 -9.0699 -8.3156 -8.2551 -8.2426 -8.2285 -8.2081 -8.2063 -3.1043 -3.1014 0.4733 0.5663 3.0923 3.2407 4.2037 4.2712 8.4011 8.5555 9.4501 9.5081 10.6264 10.7683 12.0133 12.1337 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 ( 2026 PWs) bands (ev): -9.1227 -9.0996 -9.0750 -9.0686 -8.3178 -8.2664 -8.2266 -8.2239 -8.2122 -8.2056 -2.8763 -2.8701 0.2707 0.3558 3.1732 3.3542 3.5849 3.6794 8.2423 8.3571 8.5569 8.5843 11.3416 11.3795 13.0080 13.0756 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 ( 2048 PWs) bands (ev): -9.1209 -9.1029 -9.0746 -9.0685 -8.3132 -8.2760 -8.2229 -8.2187 -8.2144 -8.2048 -2.7440 -2.7369 0.0652 0.1306 3.1716 3.2833 3.8200 3.8509 7.4080 7.4213 8.2595 8.3128 13.0541 13.1838 13.4242 13.4364 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 ( 2042 PWs) bands (ev): -9.1221 -9.0983 -9.0776 -9.0675 -8.3178 -8.2607 -8.2349 -8.2273 -8.2091 -8.2051 -2.9280 -2.9218 0.2701 0.3699 2.8788 3.0175 4.2091 4.2269 7.7025 7.7360 10.0052 10.1994 11.3762 11.5277 11.8281 11.8470 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 ( 2036 PWs) bands (ev): -9.1200 -9.0970 -9.0784 -9.0699 -8.3156 -8.2551 -8.2426 -8.2285 -8.2081 -8.2063 -3.1043 -3.1014 0.4733 0.5663 3.0923 3.2407 4.2037 4.2712 8.4011 8.5555 9.4501 9.5081 10.6264 10.7683 12.0133 12.1337 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 ( 2037 PWs) bands (ev): -9.1190 -9.0979 -9.0789 -9.0692 -8.3148 -8.2500 -8.2492 -8.2289 -8.2084 -8.2059 -3.1801 -3.1781 0.6186 0.7286 2.8484 3.0009 4.6406 4.6522 7.9268 7.9899 10.4752 10.7717 10.9974 11.0185 11.1902 11.4351 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 ( 2042 PWs) bands (ev): -9.1260 -9.0979 -9.0748 -9.0662 -8.3242 -8.2522 -8.2382 -8.2254 -8.2095 -8.2052 -2.7795 -2.7689 0.1631 0.2805 2.7903 2.9517 3.6670 3.7174 8.5582 8.6683 10.0369 10.2489 10.7729 10.8823 11.3742 11.4438 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 6.2323 ev ! total energy = -160.09420281 Ry Harris-Foulkes estimate = -160.09420281 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -63.93104170 Ry hartree contribution = 43.49571905 Ry xc contribution = -58.45885249 Ry ewald contribution = -81.20001959 Ry smearing contrib. (-TS) = -0.00000808 Ry convergence has been achieved in 10 iterations Writing output data file InSb.save init_run : 5.59s CPU 16.26s WALL ( 1 calls) electrons : 31.41s CPU 33.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.89s WALL ( 1 calls) potinit : 0.21s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 25.27s CPU 25.67s WALL ( 11 calls) sum_band : 4.49s CPU 4.85s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.93s WALL ( 11 calls) v_h : 0.05s CPU 0.11s WALL ( 11 calls) v_xc : 0.10s CPU 0.56s WALL ( 11 calls) newd : 1.19s CPU 1.49s WALL ( 11 calls) mix_rho : 0.35s CPU 1.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.13s WALL ( 1012 calls) cegterg : 23.84s CPU 23.88s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.49s WALL ( 484 calls) addusdens : 0.41s CPU 0.43s WALL ( 11 calls) Called by *egterg: h_psi : 15.26s CPU 16.34s WALL ( 1667 calls) s_psi : 1.27s CPU 1.39s WALL ( 1667 calls) g_psi : 0.01s CPU 0.02s WALL ( 1139 calls) cdiaghg : 3.91s CPU 3.81s WALL ( 1579 calls) cegterg:over : 1.64s CPU 1.32s WALL ( 1139 calls) cegterg:upda : 0.07s CPU 0.19s WALL ( 1139 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 12.81s CPU 13.35s WALL ( 1667 calls) h_psi:vnl : 2.44s CPU 2.97s WALL ( 1667 calls) add_vuspsi : 0.53s CPU 0.94s WALL ( 1667 calls) General routines calbec : 2.52s CPU 2.46s WALL ( 2151 calls) fft : 0.31s CPU 1.35s WALL ( 335 calls) ffts : 0.05s CPU 0.18s WALL ( 88 calls) fftw : 14.78s CPU 15.25s WALL ( 149416 calls) interpolate : 0.13s CPU 0.27s WALL ( 88 calls) Parallel routines fft_scatter : 10.50s CPU 10.88s WALL ( 149839 calls) PWSCF : 0m45.09s CPU 1m15.90s WALL This run was terminated on: 7:22:37 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=