Program PWSCF v.5.1.1 starts on 26Aug2015 at 8:19:50 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 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 21 16 5 448 292 49 Max 22 17 6 452 301 53 Sum 1027 769 241 21595 14211 2421 bravais-lattice index = 14 lattice parameter (alat) = 8.2700 a.u. unit-cell volume = 399.9429 (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 = 217.0000 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)= 8.269977 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) In 13.00 114.81800 In( 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: 21595 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 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 449) G-vector shells 0.00 Mb ( 203) 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 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 17.99684, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 37.5 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 1.9 total cpu time spent up to now is 44.7 secs total energy = -160.65614180 Ry Harris-Foulkes estimate = -160.67789940 Ry estimated scf accuracy < 0.06679988 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 1.2 total cpu time spent up to now is 47.2 secs total energy = -160.65855996 Ry Harris-Foulkes estimate = -160.66152473 Ry estimated scf accuracy < 0.01290771 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 2.3 total cpu time spent up to now is 49.8 secs total energy = -160.66001338 Ry Harris-Foulkes estimate = -160.66010207 Ry estimated scf accuracy < 0.00226905 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.3 total cpu time spent up to now is 52.1 secs total energy = -160.66009770 Ry Harris-Foulkes estimate = -160.66007998 Ry estimated scf accuracy < 0.00015573 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.65E-07, avg # of iterations = 3.1 total cpu time spent up to now is 54.6 secs total energy = -160.66010864 Ry Harris-Foulkes estimate = -160.66010773 Ry estimated scf accuracy < 0.00000432 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.6 total cpu time spent up to now is 57.4 secs total energy = -160.66010893 Ry Harris-Foulkes estimate = -160.66011147 Ry estimated scf accuracy < 0.00000419 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.0 secs total energy = -160.66011036 Ry Harris-Foulkes estimate = -160.66011076 Ry estimated scf accuracy < 0.00000112 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 62.3 secs total energy = -160.66011045 Ry Harris-Foulkes estimate = -160.66011048 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 64.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.8705 -8.8705 -8.8705 -8.8705 -8.0653 -8.0653 -7.9986 -7.9986 -7.9986 -7.9986 -5.5720 -5.5720 5.3220 5.3220 5.6376 5.6376 5.9785 5.9785 5.9785 5.9785 9.4171 9.4171 9.8788 9.8788 9.8788 9.8788 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 ( 1784 PWs) bands (ev): -8.8735 -8.8735 -8.8719 -8.8665 -8.0684 -8.0684 -8.0058 -8.0058 -7.9970 -7.9903 -5.3878 -5.3878 3.6795 3.6795 5.5278 5.5278 5.7591 5.7680 6.8380 6.8380 9.7699 9.7699 10.0474 10.0474 10.1986 10.2016 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 ( 1781 PWs) bands (ev): -8.8810 -8.8810 -8.8700 -8.8633 -8.0755 -8.0755 -8.0184 -8.0184 -7.9865 -7.9782 -4.9040 -4.9040 1.8519 1.8519 5.1363 5.1363 5.3719 5.3815 6.8863 6.8863 10.3307 10.3307 10.5920 10.5976 11.2384 11.2384 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 ( 1769 PWs) bands (ev): -8.8878 -8.8878 -8.8663 -8.8633 -8.0811 -8.0811 -8.0257 -8.0257 -7.9749 -7.9711 -4.3964 -4.3964 0.6145 0.6145 4.8812 4.8812 5.1231 5.1271 6.6981 6.6981 10.3964 10.3964 10.6017 10.6034 12.5324 12.5324 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 ( 1784 PWs) bands (ev): -8.8735 -8.8735 -8.8719 -8.8665 -8.0684 -8.0684 -8.0058 -8.0058 -7.9970 -7.9903 -5.3878 -5.3878 3.6795 3.6795 5.5278 5.5278 5.7591 5.7680 6.8380 6.8380 9.7699 9.7699 10.0474 10.0474 10.1986 10.2016 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): -8.8785 -8.8785 -8.8648 -8.8648 -8.0711 -8.0711 -8.0012 -8.0012 -7.9967 -7.9967 -5.3266 -5.3266 3.5823 3.5823 5.2020 5.2020 5.3469 5.3469 7.5656 7.5656 8.9328 8.9328 10.5118 10.5118 10.7233 10.7233 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 ( 1789 PWs) bands (ev): -8.8928 -8.8802 -8.8631 -8.8577 -8.0922 -8.0665 -8.0107 -8.0058 -7.9897 -7.9853 -4.9421 -4.9380 2.2322 2.2366 4.7016 4.7205 4.8900 4.8957 7.9639 7.9753 9.1203 9.1745 11.0706 11.1210 11.2705 11.3005 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 ( 1775 PWs) bands (ev): -8.9073 -8.8813 -8.8606 -8.8531 -8.1131 -8.0580 -8.0226 -8.0119 -7.9779 -7.9759 -4.4174 -4.4114 0.9169 0.9346 4.1656 4.1841 4.6724 4.6736 7.8090 7.8091 9.9301 9.9489 11.2587 11.2599 11.6756 11.7357 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): -8.9117 -8.8823 -8.8586 -8.8521 -8.1198 -8.0512 -8.0306 -8.0136 -7.9742 -7.9727 -4.2120 -4.2061 0.4991 0.5240 3.8725 3.8832 4.7806 4.7867 7.7326 7.7384 10.1572 10.1814 11.0054 11.0089 12.6264 12.6718 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 ( 1778 PWs) bands (ev): -8.9027 -8.8818 -8.8590 -8.8556 -8.1093 -8.0537 -8.0267 -8.0107 -7.9813 -7.9772 -4.5911 -4.5839 1.2991 1.3187 3.9764 3.9843 5.1495 5.1601 7.8008 7.8183 10.3726 10.4040 10.7269 10.7338 11.3965 11.3973 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): -8.8860 -8.8787 -8.8635 -8.8625 -8.0868 -8.0614 -8.0151 -8.0064 -7.9918 -7.9858 -5.1040 -5.0993 2.6524 2.6579 4.6190 4.6328 5.5704 5.5833 7.5990 7.6182 9.7565 9.9067 10.2017 10.2419 10.8883 10.9767 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 ( 1781 PWs) bands (ev): -8.8810 -8.8810 -8.8700 -8.8633 -8.0755 -8.0755 -8.0184 -8.0184 -7.9865 -7.9782 -4.9040 -4.9040 1.8519 1.8519 5.1363 5.1363 5.3719 5.3815 6.8863 6.8863 10.3307 10.3307 10.5920 10.5976 11.2384 11.2384 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 ( 1789 PWs) bands (ev): -8.8928 -8.8802 -8.8631 -8.8577 -8.0922 -8.0665 -8.0107 -8.0058 -7.9897 -7.9853 -4.9421 -4.9380 2.2322 2.2366 4.7016 4.7205 4.8900 4.8957 7.9639 7.9753 9.1203 9.1745 11.0706 11.1210 11.2705 11.3005 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): -8.8959 -8.8959 -8.8536 -8.8536 -8.0895 -8.0895 -7.9952 -7.9952 -7.9902 -7.9902 -4.6786 -4.6786 1.7981 1.7981 4.3383 4.3383 4.4037 4.4037 7.9688 7.9688 8.4747 8.4747 12.3005 12.3006 12.4626 12.4631 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 ( 1756 PWs) bands (ev): -8.9163 -8.8912 -8.8518 -8.8453 -8.1217 -8.0724 -7.9995 -7.9975 -7.9849 -7.9772 -4.2431 -4.2384 0.9404 0.9597 3.6879 3.7047 4.1430 4.1432 8.0043 8.0196 8.8732 8.8900 11.9728 12.0419 12.8222 12.8382 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): -8.9274 -8.8866 -8.8515 -8.8390 -8.1421 -8.0547 -8.0091 -8.0021 -7.9798 -7.9728 -3.9616 -3.9566 0.4868 0.5315 3.0153 3.0202 4.2526 4.2569 8.0847 8.0915 10.2451 10.3349 11.9616 12.1415 12.4410 12.4583 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 ( 1782 PWs) bands (ev): -8.9221 -8.8845 -8.8539 -8.8411 -8.1374 -8.0439 -8.0252 -8.0043 -7.9777 -7.9755 -4.1561 -4.1484 0.7611 0.8074 2.9990 3.0022 4.6637 4.6718 8.2763 8.3043 10.7356 10.8686 11.4575 11.6593 11.6816 11.6842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1778 PWs) bands (ev): -8.9027 -8.8818 -8.8590 -8.8556 -8.1093 -8.0537 -8.0267 -8.0107 -7.9813 -7.9772 -4.5911 -4.5839 1.2991 1.3187 3.9764 3.9843 5.1495 5.1601 7.8008 7.8183 10.3726 10.4040 10.7269 10.7337 11.3965 11.3973 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 ( 1769 PWs) bands (ev): -8.8878 -8.8878 -8.8663 -8.8633 -8.0811 -8.0811 -8.0257 -8.0257 -7.9749 -7.9711 -4.3964 -4.3964 0.6145 0.6145 4.8812 4.8812 5.1231 5.1271 6.6981 6.6981 10.3964 10.3964 10.6017 10.6034 12.5324 12.5324 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 ( 1775 PWs) bands (ev): -8.9073 -8.8813 -8.8606 -8.8531 -8.1131 -8.0580 -8.0226 -8.0119 -7.9779 -7.9759 -4.4174 -4.4114 0.9169 0.9346 4.1656 4.1841 4.6724 4.6736 7.8090 7.8091 9.9301 9.9489 11.2587 11.2599 11.6756 11.7357 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 ( 1756 PWs) bands (ev): -8.9163 -8.8912 -8.8518 -8.8453 -8.1217 -8.0724 -7.9995 -7.9975 -7.9849 -7.9772 -4.2431 -4.2384 0.9404 0.9597 3.6879 3.7047 4.1430 4.1432 8.0043 8.0196 8.8732 8.8900 11.9728 12.0419 12.8222 12.8382 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): -8.9102 -8.9102 -8.8451 -8.8451 -8.1033 -8.1033 -7.9933 -7.9933 -7.9760 -7.9760 -3.9709 -3.9709 0.5152 0.5152 3.8173 3.8173 3.8394 3.8394 7.5496 7.5496 8.0139 8.0139 14.0826 14.0826 14.2071 14.2071 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): -8.9264 -8.8964 -8.8469 -8.8399 -8.1333 -8.0757 -7.9968 -7.9876 -7.9865 -7.9702 -3.8327 -3.8307 0.3386 0.3676 3.2950 3.3072 3.8744 3.8754 7.7625 7.7812 8.6704 8.6905 13.5801 13.6018 13.9371 13.9820 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): -8.9274 -8.8866 -8.8515 -8.8390 -8.1421 -8.0547 -8.0091 -8.0021 -7.9798 -7.9728 -3.9616 -3.9566 0.4868 0.5315 3.0153 3.0202 4.2526 4.2569 8.0847 8.0915 10.2451 10.3349 11.9616 12.1415 12.4410 12.4583 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): -8.9117 -8.8823 -8.8586 -8.8521 -8.1198 -8.0512 -8.0306 -8.0136 -7.9742 -7.9727 -4.2120 -4.2061 0.4991 0.5240 3.8725 3.8832 4.7806 4.7867 7.7326 7.7384 10.1572 10.1814 11.0054 11.0089 12.6264 12.6718 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 ( 1789 PWs) bands (ev): -8.8928 -8.8802 -8.8631 -8.8577 -8.0922 -8.0665 -8.0107 -8.0058 -7.9897 -7.9853 -4.9421 -4.9380 2.2322 2.2366 4.7016 4.7205 4.8900 4.8957 7.9639 7.9753 9.1203 9.1745 11.0706 11.1210 11.2705 11.3005 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): -8.8860 -8.8787 -8.8635 -8.8625 -8.0868 -8.0614 -8.0151 -8.0064 -7.9918 -7.9858 -5.1040 -5.0993 2.6524 2.6579 4.6190 4.6328 5.5704 5.5833 7.5990 7.6182 9.7565 9.9067 10.2017 10.2419 10.8883 10.9767 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 ( 1764 PWs) bands (ev): -8.9098 -8.8835 -8.8567 -8.8494 -8.1174 -8.0590 -8.0136 -8.0030 -7.9826 -7.9814 -4.5239 -4.5166 1.3877 1.4095 3.7424 3.7484 4.6246 4.6485 8.6098 8.6799 9.1231 9.2312 10.8230 10.9289 12.1097 12.2388 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): -8.9239 -8.8836 -8.8532 -8.8424 -8.1386 -8.0463 -8.0210 -8.0037 -7.9774 -7.9753 -4.0968 -4.0903 0.6327 0.6728 3.2403 3.2450 4.2650 4.2903 8.7005 8.7317 9.8767 9.9443 11.0417 11.1687 12.6277 12.7951 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 ( 1775 PWs) bands (ev): -8.9073 -8.8813 -8.8606 -8.8531 -8.1131 -8.0580 -8.0226 -8.0119 -7.9779 -7.9759 -4.4174 -4.4114 0.9169 0.9346 4.1656 4.1841 4.6724 4.6736 7.8090 7.8091 9.9301 9.9489 11.2587 11.2599 11.6756 11.7357 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 ( 1778 PWs) bands (ev): -8.9027 -8.8818 -8.8590 -8.8556 -8.1093 -8.0537 -8.0267 -8.0107 -7.9813 -7.9772 -4.5911 -4.5839 1.2991 1.3187 3.9764 3.9843 5.1495 5.1601 7.8008 7.8183 10.3726 10.4040 10.7269 10.7337 11.3965 11.3973 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 ( 1764 PWs) bands (ev): -8.9098 -8.8835 -8.8567 -8.8494 -8.1174 -8.0590 -8.0136 -8.0030 -7.9826 -7.9814 -4.5239 -4.5166 1.3877 1.4095 3.7424 3.7484 4.6246 4.6485 8.6098 8.6799 9.1231 9.2312 10.8230 10.9289 12.1097 12.2388 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 ( 1756 PWs) bands (ev): -8.9163 -8.8912 -8.8518 -8.8453 -8.1217 -8.0724 -7.9995 -7.9975 -7.9849 -7.9772 -4.2431 -4.2384 0.9404 0.9597 3.6879 3.7047 4.1430 4.1432 8.0043 8.0196 8.8732 8.8900 11.9728 12.0419 12.8222 12.8382 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 ( 1763 PWs) bands (ev): -8.9287 -8.8894 -8.8479 -8.8403 -8.1413 -8.0615 -8.0005 -7.9955 -7.9841 -7.9725 -3.9233 -3.9196 0.5009 0.5374 3.3442 3.3492 3.6596 3.6891 8.6331 8.7074 8.8659 8.9444 11.7830 11.9150 13.5650 13.6880 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 ( 1767 PWs) bands (ev): -8.9337 -8.8849 -8.8480 -8.8373 -8.1527 -8.0445 -8.0125 -7.9983 -7.9794 -7.9741 -3.8503 -3.8465 0.4372 0.4899 2.9403 2.9449 3.7275 3.7542 8.9529 8.9736 10.2738 10.3761 11.1329 11.2981 12.2999 12.3809 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): -8.9239 -8.8836 -8.8532 -8.8424 -8.1386 -8.0463 -8.0210 -8.0037 -7.9774 -7.9753 -4.0968 -4.0903 0.6327 0.6728 3.2403 3.2450 4.2650 4.2903 8.7005 8.7317 9.8767 9.9443 11.0417 11.1687 12.6277 12.7951 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): -8.9117 -8.8823 -8.8586 -8.8521 -8.1198 -8.0512 -8.0306 -8.0136 -7.9742 -7.9727 -4.2120 -4.2061 0.4991 0.5240 3.8725 3.8832 4.7806 4.7867 7.7326 7.7384 10.1572 10.1814 11.0054 11.0089 12.6264 12.6718 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): -8.9239 -8.8836 -8.8532 -8.8424 -8.1386 -8.0463 -8.0210 -8.0037 -7.9774 -7.9753 -4.0968 -4.0903 0.6327 0.6728 3.2403 3.2450 4.2650 4.2903 8.7005 8.7317 9.8767 9.9443 11.0417 11.1687 12.6277 12.7951 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 ( 1763 PWs) bands (ev): -8.9287 -8.8894 -8.8479 -8.8403 -8.1413 -8.0615 -8.0005 -7.9955 -7.9841 -7.9725 -3.9233 -3.9196 0.5009 0.5374 3.3442 3.3492 3.6596 3.6891 8.6331 8.7074 8.8659 8.9444 11.7830 11.9150 13.5650 13.6880 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): -8.9264 -8.8964 -8.8469 -8.8399 -8.1333 -8.0757 -7.9968 -7.9876 -7.9865 -7.9702 -3.8327 -3.8307 0.3386 0.3676 3.2950 3.3072 3.8744 3.8754 7.7625 7.7812 8.6704 8.6905 13.5801 13.6018 13.9371 13.9820 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): -8.9274 -8.8866 -8.8515 -8.8390 -8.1421 -8.0547 -8.0091 -8.0021 -7.9798 -7.9728 -3.9616 -3.9566 0.4868 0.5315 3.0153 3.0202 4.2526 4.2569 8.0847 8.0915 10.2451 10.3349 11.9616 12.1415 12.4410 12.4583 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): -8.9239 -8.8836 -8.8532 -8.8424 -8.1386 -8.0463 -8.0210 -8.0037 -7.9774 -7.9753 -4.0968 -4.0903 0.6327 0.6728 3.2403 3.2450 4.2650 4.2903 8.7005 8.7317 9.8767 9.9443 11.0417 11.1687 12.6277 12.7951 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 ( 1782 PWs) bands (ev): -8.9221 -8.8845 -8.8539 -8.8411 -8.1374 -8.0439 -8.0252 -8.0043 -7.9777 -7.9755 -4.1561 -4.1484 0.7611 0.8074 2.9990 3.0022 4.6637 4.6718 8.2763 8.3043 10.7356 10.8686 11.4575 11.6593 11.6816 11.6842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1767 PWs) bands (ev): -8.9337 -8.8849 -8.8480 -8.8373 -8.1527 -8.0445 -8.0125 -7.9983 -7.9794 -7.9741 -3.8503 -3.8465 0.4372 0.4899 2.9403 2.9449 3.7275 3.7542 8.9529 8.9736 10.2738 10.3761 11.1329 11.2981 12.2999 12.3809 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 5.9785 ev ! total energy = -160.66011046 Ry Harris-Foulkes estimate = -160.66011046 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.43714361 Ry hartree contribution = 41.40836465 Ry xc contribution = -57.66584806 Ry ewald contribution = -84.96547535 Ry smearing contrib. (-TS) = -0.00000808 Ry convergence has been achieved in 9 iterations Writing output data file InAs.save init_run : 6.51s CPU 16.91s WALL ( 1 calls) electrons : 25.33s CPU 27.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 1.72s WALL ( 1 calls) potinit : 0.31s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 20.54s CPU 20.85s WALL ( 10 calls) sum_band : 3.71s CPU 4.11s WALL ( 10 calls) v_of_rho : 0.17s CPU 0.77s WALL ( 10 calls) v_h : 0.03s CPU 0.06s WALL ( 10 calls) v_xc : 0.14s CPU 0.45s WALL ( 10 calls) newd : 0.81s CPU 0.98s WALL ( 10 calls) mix_rho : 0.40s CPU 1.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 924 calls) cegterg : 19.68s CPU 19.70s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.27s WALL ( 440 calls) addusdens : 0.17s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 12.83s CPU 13.88s WALL ( 1495 calls) s_psi : 0.65s CPU 0.73s WALL ( 1495 calls) g_psi : 0.02s CPU 0.02s WALL ( 1011 calls) cdiaghg : 3.43s CPU 3.31s WALL ( 1407 calls) cegterg:over : 1.36s CPU 1.11s WALL ( 1011 calls) cegterg:upda : 0.04s CPU 0.20s WALL ( 1011 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 11.33s CPU 11.79s WALL ( 1495 calls) h_psi:vnl : 1.49s CPU 2.07s WALL ( 1495 calls) add_vuspsi : 0.21s CPU 0.50s WALL ( 1495 calls) General routines calbec : 1.74s CPU 1.94s WALL ( 1935 calls) fft : 0.59s CPU 1.78s WALL ( 304 calls) ffts : 0.06s CPU 0.22s WALL ( 80 calls) fftw : 13.53s CPU 13.88s WALL ( 133304 calls) interpolate : 0.18s CPU 0.36s WALL ( 80 calls) Parallel routines fft_scatter : 9.95s CPU 10.30s WALL ( 133688 calls) PWSCF : 0m38.17s CPU 1m 8.67s WALL This run was terminated on: 8:20:57 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=