Program PWSCF v.5.1.1 starts on 26Aug2015 at 8:21: 9 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 19 15 4 400 257 42 Max 20 16 5 406 271 47 Sum 955 721 211 19339 12627 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.9693 a.u. unit-cell volume = 357.8899 (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)= 7.969324 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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 1147 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) P 5.00 30.97380 P( 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: 19339 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.03 Mb ( 38, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 403) G-vector shells 0.00 Mb ( 176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 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= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99691, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 36.8 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 1.3 total cpu time spent up to now is 43.9 secs total energy = -154.23818358 Ry Harris-Foulkes estimate = -154.27556222 Ry estimated scf accuracy < 0.10534258 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 1.7 total cpu time spent up to now is 46.4 secs total energy = -154.24327193 Ry Harris-Foulkes estimate = -154.24790571 Ry estimated scf accuracy < 0.01720114 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.56E-05, avg # of iterations = 2.5 total cpu time spent up to now is 49.0 secs total energy = -154.24578712 Ry Harris-Foulkes estimate = -154.24594147 Ry estimated scf accuracy < 0.00296498 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 2.4 total cpu time spent up to now is 51.1 secs total energy = -154.24592001 Ry Harris-Foulkes estimate = -154.24591987 Ry estimated scf accuracy < 0.00032482 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 3.3 total cpu time spent up to now is 53.6 secs total energy = -154.24594245 Ry Harris-Foulkes estimate = -154.24594290 Ry estimated scf accuracy < 0.00000605 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 56.6 secs total energy = -154.24594379 Ry Harris-Foulkes estimate = -154.24594843 Ry estimated scf accuracy < 0.00000862 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 59.1 secs total energy = -154.24594642 Ry Harris-Foulkes estimate = -154.24594707 Ry estimated scf accuracy < 0.00000144 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.3 secs total energy = -154.24594666 Ry Harris-Foulkes estimate = -154.24594667 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 63.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -8.1644 -8.1644 -8.1644 -8.1644 -7.3717 -7.3717 -7.2865 -7.2865 -7.2865 -7.2865 -4.7846 -4.7846 6.3286 6.3286 6.4274 6.4274 6.4274 6.4274 6.8214 6.8214 10.1752 10.1752 10.6246 10.6246 10.6246 10.6246 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 ( 1570 PWs) bands (ev): -8.1665 -8.1665 -8.1659 -8.1593 -7.3734 -7.3734 -7.2945 -7.2945 -7.2839 -7.2757 -4.5711 -4.5711 4.5773 4.5773 6.1383 6.1383 6.2123 6.2229 7.9278 7.9278 10.5073 10.5073 10.8231 10.8231 10.9414 10.9445 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 ( 1594 PWs) bands (ev): -8.1726 -8.1726 -8.1629 -8.1548 -7.3760 -7.3760 -7.3102 -7.3102 -7.2691 -7.2590 -3.9941 -3.9941 2.5698 2.5698 5.7349 5.7349 5.8275 5.8391 7.9883 7.9883 11.0760 11.0760 11.3165 11.3222 11.9871 11.9871 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 ( 1580 PWs) bands (ev): -8.1787 -8.1787 -8.1580 -8.1545 -7.3770 -7.3770 -7.3205 -7.3205 -7.2531 -7.2486 -3.3462 -3.3462 1.1445 1.1445 5.4716 5.4716 5.5775 5.5823 7.7972 7.7972 11.1162 11.1162 11.2962 11.2977 13.2534 13.2534 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 ( 1570 PWs) bands (ev): -8.1665 -8.1665 -8.1659 -8.1593 -7.3734 -7.3734 -7.2945 -7.2945 -7.2839 -7.2757 -4.5711 -4.5711 4.5773 4.5773 6.1383 6.1383 6.2123 6.2229 7.9278 7.9278 10.5073 10.5073 10.8231 10.8231 10.9414 10.9445 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 ( 1575 PWs) bands (ev): -8.1728 -8.1728 -8.1564 -8.1564 -7.3757 -7.3757 -7.2884 -7.2884 -7.2838 -7.2838 -4.5005 -4.5005 4.5516 4.5516 5.7686 5.7686 5.8392 5.8392 8.5689 8.5689 9.7086 9.7086 11.2302 11.2302 11.4715 11.4715 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 ( 1585 PWs) bands (ev): -8.1878 -8.1731 -8.1532 -8.1467 -7.3954 -7.3665 -7.2995 -7.2949 -7.2732 -7.2685 -4.0442 -4.0400 3.0415 3.0616 5.2425 5.3447 5.3774 5.3982 8.9291 8.9509 9.9209 9.9933 11.7626 11.8067 12.0140 12.0211 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 ( 1593 PWs) bands (ev): -8.2020 -8.1730 -8.1498 -8.1401 -7.4141 -7.3522 -7.3143 -7.3033 -7.2573 -7.2556 -3.3849 -3.3797 1.5375 1.5398 4.7094 4.7924 5.1724 5.1816 8.7595 8.7919 10.6785 10.6959 11.9582 11.9705 12.4041 12.4680 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 ( 1575 PWs) bands (ev): -8.2059 -8.1742 -8.1476 -8.1383 -7.4199 -7.3407 -7.3268 -7.3055 -7.2529 -7.2509 -3.1062 -3.1020 1.0300 1.0364 4.4017 4.4705 5.2905 5.3005 8.7150 8.7426 10.8387 10.8747 11.7117 11.7180 13.3353 13.4112 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 ( 1587 PWs) bands (ev): -8.1965 -8.1747 -8.1487 -8.1427 -7.4111 -7.3485 -7.3200 -7.3012 -7.2621 -7.2577 -3.6078 -3.6010 1.9852 1.9925 4.4796 4.5501 5.6706 5.6838 8.8296 8.8510 11.1082 11.1093 11.4711 11.4805 12.0983 12.1327 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 ( 1572 PWs) bands (ev): -8.1795 -8.1726 -8.1537 -8.1537 -7.3910 -7.3627 -7.3052 -7.2951 -7.2763 -7.2696 -4.2368 -4.2319 3.4909 3.5221 5.1121 5.1955 6.0949 6.1094 8.6708 8.6926 10.5044 10.6757 10.9626 11.0252 11.5738 11.6655 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 ( 1594 PWs) bands (ev): -8.1726 -8.1726 -8.1629 -8.1548 -7.3760 -7.3760 -7.3102 -7.3102 -7.2691 -7.2590 -3.9941 -3.9941 2.5698 2.5698 5.7349 5.7349 5.8275 5.8391 7.9883 7.9883 11.0760 11.0760 11.3165 11.3222 11.9871 11.9871 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 ( 1585 PWs) bands (ev): -8.1878 -8.1731 -8.1532 -8.1467 -7.3954 -7.3665 -7.2995 -7.2949 -7.2732 -7.2685 -4.0442 -4.0400 3.0415 3.0616 5.2425 5.3447 5.3774 5.3982 8.9290 8.9509 9.9209 9.9933 11.7626 11.8067 12.0140 12.0211 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 ( 1596 PWs) bands (ev): -8.1912 -8.1912 -8.1405 -8.1405 -7.3895 -7.3895 -7.2830 -7.2830 -7.2717 -7.2717 -3.7292 -3.7292 2.6265 2.6265 4.8313 4.8313 4.9180 4.9180 8.7181 8.7181 9.3610 9.3610 13.0127 13.0127 13.2376 13.2377 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 ( 1590 PWs) bands (ev): -8.2132 -8.1849 -8.1378 -8.1295 -7.4227 -7.3673 -7.2877 -7.2826 -7.2668 -7.2554 -3.1754 -3.1719 1.6355 1.6432 4.1382 4.2240 4.6316 4.6415 8.7817 8.7954 9.6682 9.6999 12.7854 12.8505 13.5534 13.5667 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 ( 1587 PWs) bands (ev): -8.2239 -8.1791 -8.1376 -8.1211 -7.4442 -7.3465 -7.2954 -7.2908 -7.2617 -7.2507 -2.7830 -2.7821 1.0740 1.0818 3.4261 3.5124 4.7479 4.7568 8.9138 8.9190 10.9791 10.9863 12.8820 13.0174 13.1614 13.1856 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 ( 1586 PWs) bands (ev): -8.2173 -8.1772 -8.1415 -8.1238 -7.4399 -7.3329 -7.3187 -7.2931 -7.2582 -7.2555 -3.0464 -3.0414 1.4127 1.4146 3.4052 3.4879 5.1746 5.1860 9.2059 9.2177 11.3949 11.4501 12.2947 12.3989 12.4956 12.5330 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 ( 1587 PWs) bands (ev): -8.1965 -8.1747 -8.1487 -8.1427 -7.4111 -7.3485 -7.3200 -7.3012 -7.2621 -7.2577 -3.6078 -3.6010 1.9852 1.9925 4.4796 4.5501 5.6706 5.6838 8.8296 8.8510 11.1082 11.1093 11.4711 11.4805 12.0983 12.1327 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 ( 1580 PWs) bands (ev): -8.1787 -8.1787 -8.1580 -8.1545 -7.3770 -7.3770 -7.3205 -7.3205 -7.2531 -7.2486 -3.3462 -3.3462 1.1445 1.1445 5.4716 5.4716 5.5775 5.5823 7.7972 7.7972 11.1162 11.1162 11.2962 11.2977 13.2534 13.2534 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 ( 1593 PWs) bands (ev): -8.2020 -8.1730 -8.1498 -8.1401 -7.4141 -7.3522 -7.3143 -7.3033 -7.2573 -7.2556 -3.3849 -3.3797 1.5375 1.5398 4.7094 4.7924 5.1724 5.1816 8.7595 8.7919 10.6785 10.6959 11.9582 11.9705 12.4041 12.4680 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 ( 1590 PWs) bands (ev): -8.2132 -8.1849 -8.1378 -8.1295 -7.4227 -7.3673 -7.2877 -7.2826 -7.2668 -7.2554 -3.1754 -3.1719 1.6355 1.6432 4.1382 4.2240 4.6316 4.6415 8.7817 8.7954 9.6682 9.6999 12.7854 12.8505 13.5534 13.5667 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 ( 1600 PWs) bands (ev): -8.2070 -8.2070 -8.1288 -8.1288 -7.3997 -7.3997 -7.2806 -7.2806 -7.2521 -7.2521 -2.8167 -2.8167 1.1225 1.1225 4.2624 4.2624 4.3549 4.3549 8.2805 8.2805 8.7885 8.7885 14.9072 14.9073 14.9914 14.9917 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 ( 1594 PWs) bands (ev): -8.2241 -8.1907 -8.1312 -8.1222 -7.4331 -7.3685 -7.2845 -7.2732 -7.2651 -7.2457 -2.6157 -2.6143 0.9036 0.9097 3.7102 3.7869 4.3537 4.3625 8.5244 8.5330 9.4154 9.4470 14.3892 14.4209 14.7239 14.7267 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 ( 1587 PWs) bands (ev): -8.2239 -8.1791 -8.1376 -8.1211 -7.4442 -7.3465 -7.2954 -7.2908 -7.2617 -7.2507 -2.7830 -2.7821 1.0740 1.0818 3.4261 3.5124 4.7479 4.7568 8.9138 8.9190 10.9791 10.9863 12.8820 13.0174 13.1614 13.1856 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 ( 1575 PWs) bands (ev): -8.2059 -8.1742 -8.1476 -8.1383 -7.4199 -7.3407 -7.3268 -7.3055 -7.2529 -7.2509 -3.1062 -3.1020 1.0300 1.0364 4.4017 4.4705 5.2905 5.3005 8.7150 8.7426 10.8387 10.8747 11.7117 11.7180 13.3353 13.4112 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 ( 1585 PWs) bands (ev): -8.1878 -8.1731 -8.1532 -8.1467 -7.3954 -7.3665 -7.2995 -7.2949 -7.2732 -7.2685 -4.0442 -4.0400 3.0415 3.0616 5.2425 5.3447 5.3774 5.3982 8.9290 8.9509 9.9209 9.9933 11.7626 11.8067 12.0140 12.0211 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 ( 1572 PWs) bands (ev): -8.1795 -8.1726 -8.1537 -8.1537 -7.3910 -7.3627 -7.3052 -7.2951 -7.2763 -7.2696 -4.2368 -4.2319 3.4909 3.5221 5.1121 5.1955 6.0949 6.1094 8.6708 8.6926 10.5044 10.6757 10.9626 11.0252 11.5738 11.6655 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 ( 1581 PWs) bands (ev): -8.2056 -8.1761 -8.1451 -8.1351 -7.4201 -7.3542 -7.3031 -7.2912 -7.2648 -7.2621 -3.5300 -3.5234 2.1350 2.1515 4.1922 4.2786 5.1156 5.1962 9.5734 9.5955 9.9190 10.0446 11.4865 11.5936 12.8845 13.0297 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 ( 1583 PWs) bands (ev): -8.2200 -8.1752 -8.1405 -8.1255 -7.4414 -7.3352 -7.3131 -7.2921 -7.2578 -7.2547 -2.9665 -2.9630 1.2430 1.2477 3.6844 3.7711 4.7351 4.8146 9.6313 9.6514 10.5796 10.6512 11.7691 11.8858 13.4358 13.5798 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 ( 1593 PWs) bands (ev): -8.2020 -8.1730 -8.1498 -8.1401 -7.4141 -7.3522 -7.3143 -7.3033 -7.2573 -7.2556 -3.3849 -3.3797 1.5375 1.5398 4.7094 4.7924 5.1724 5.1816 8.7595 8.7919 10.6785 10.6959 11.9582 11.9705 12.4041 12.4680 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 ( 1587 PWs) bands (ev): -8.1965 -8.1747 -8.1487 -8.1427 -7.4110 -7.3485 -7.3200 -7.3012 -7.2621 -7.2577 -3.6078 -3.6010 1.9852 1.9925 4.4796 4.5501 5.6706 5.6838 8.8296 8.8510 11.1082 11.1093 11.4711 11.4805 12.0983 12.1327 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 ( 1581 PWs) bands (ev): -8.2056 -8.1761 -8.1451 -8.1351 -7.4201 -7.3542 -7.3031 -7.2912 -7.2648 -7.2621 -3.5300 -3.5234 2.1350 2.1515 4.1922 4.2786 5.1156 5.1962 9.5734 9.5955 9.9190 10.0446 11.4865 11.5936 12.8845 13.0297 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 ( 1590 PWs) bands (ev): -8.2132 -8.1849 -8.1378 -8.1295 -7.4227 -7.3673 -7.2877 -7.2826 -7.2668 -7.2554 -3.1754 -3.1719 1.6355 1.6432 4.1382 4.2240 4.6316 4.6415 8.7817 8.7954 9.6682 9.6999 12.7854 12.8505 13.5534 13.5667 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 ( 1600 PWs) bands (ev): -8.2264 -8.1819 -8.1328 -8.1229 -7.4435 -7.3525 -7.2883 -7.2790 -7.2672 -7.2496 -2.7408 -2.7407 1.1131 1.1173 3.7613 3.8551 4.0920 4.1825 9.3844 9.4447 9.6966 9.7010 12.5979 12.7480 14.3603 14.4999 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 ( 1594 PWs) bands (ev): -8.2310 -8.1761 -8.1333 -8.1190 -7.4568 -7.3314 -7.3016 -7.2848 -7.2608 -7.2535 -2.6323 -2.6304 1.0277 1.0382 3.3266 3.4148 4.1739 4.2495 9.7495 9.7852 10.9673 10.9838 12.0749 12.2428 13.0895 13.1820 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 ( 1583 PWs) bands (ev): -8.2200 -8.1752 -8.1405 -8.1255 -7.4414 -7.3352 -7.3131 -7.2921 -7.2578 -7.2547 -2.9665 -2.9630 1.2430 1.2477 3.6844 3.7711 4.7351 4.8146 9.6313 9.6514 10.5796 10.6512 11.7691 11.8858 13.4358 13.5799 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 ( 1575 PWs) bands (ev): -8.2059 -8.1742 -8.1476 -8.1383 -7.4199 -7.3407 -7.3268 -7.3055 -7.2529 -7.2509 -3.1062 -3.1020 1.0300 1.0364 4.4017 4.4705 5.2905 5.3005 8.7150 8.7426 10.8387 10.8747 11.7117 11.7180 13.3353 13.4112 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 ( 1583 PWs) bands (ev): -8.2200 -8.1752 -8.1405 -8.1255 -7.4414 -7.3352 -7.3131 -7.2921 -7.2578 -7.2547 -2.9665 -2.9630 1.2430 1.2477 3.6844 3.7711 4.7351 4.8146 9.6313 9.6514 10.5796 10.6512 11.7691 11.8858 13.4358 13.5799 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 ( 1600 PWs) bands (ev): -8.2264 -8.1819 -8.1328 -8.1229 -7.4435 -7.3525 -7.2883 -7.2790 -7.2672 -7.2496 -2.7408 -2.7407 1.1131 1.1173 3.7613 3.8551 4.0920 4.1825 9.3844 9.4447 9.6966 9.7010 12.5979 12.7480 14.3603 14.4999 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 ( 1594 PWs) bands (ev): -8.2241 -8.1907 -8.1312 -8.1222 -7.4331 -7.3685 -7.2845 -7.2732 -7.2651 -7.2457 -2.6157 -2.6143 0.9036 0.9097 3.7102 3.7869 4.3536 4.3625 8.5244 8.5330 9.4154 9.4470 14.3892 14.4209 14.7239 14.7267 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 ( 1587 PWs) bands (ev): -8.2239 -8.1791 -8.1376 -8.1211 -7.4442 -7.3465 -7.2954 -7.2908 -7.2617 -7.2507 -2.7830 -2.7821 1.0740 1.0818 3.4261 3.5124 4.7479 4.7568 8.9138 8.9190 10.9791 10.9863 12.8820 13.0174 13.1614 13.1856 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 ( 1583 PWs) bands (ev): -8.2200 -8.1752 -8.1405 -8.1255 -7.4414 -7.3352 -7.3131 -7.2921 -7.2578 -7.2547 -2.9665 -2.9630 1.2430 1.2477 3.6844 3.7711 4.7351 4.8146 9.6313 9.6514 10.5796 10.6512 11.7691 11.8858 13.4358 13.5798 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 ( 1586 PWs) bands (ev): -8.2173 -8.1772 -8.1415 -8.1238 -7.4399 -7.3329 -7.3187 -7.2931 -7.2582 -7.2555 -3.0464 -3.0414 1.4127 1.4146 3.4052 3.4879 5.1746 5.1860 9.2059 9.2177 11.3949 11.4501 12.2947 12.3989 12.4956 12.5330 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 ( 1594 PWs) bands (ev): -8.2310 -8.1761 -8.1333 -8.1190 -7.4568 -7.3314 -7.3016 -7.2848 -7.2608 -7.2535 -2.6323 -2.6304 1.0277 1.0382 3.3266 3.4148 4.1739 4.2495 9.7495 9.7852 10.9673 10.9838 12.0749 12.2428 13.0895 13.1820 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 6.6292 ev ! total energy = -154.24594667 Ry Harris-Foulkes estimate = -154.24594667 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.28243720 Ry hartree contribution = 39.74357837 Ry xc contribution = -50.53617453 Ry ewald contribution = -88.17091331 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InP.save init_run : 3.90s CPU 15.62s WALL ( 1 calls) electrons : 24.70s CPU 26.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 1.88s WALL ( 1 calls) potinit : 0.16s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 20.39s CPU 20.68s WALL ( 10 calls) sum_band : 3.35s CPU 3.58s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.87s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.16s CPU 0.48s WALL ( 10 calls) newd : 0.74s CPU 0.92s WALL ( 10 calls) mix_rho : 0.28s CPU 1.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.07s WALL ( 924 calls) cegterg : 19.60s CPU 19.63s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.28s WALL ( 440 calls) addusdens : 0.21s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 12.34s CPU 13.31s WALL ( 1558 calls) s_psi : 0.62s CPU 0.82s WALL ( 1558 calls) g_psi : 0.01s CPU 0.08s WALL ( 1074 calls) cdiaghg : 3.74s CPU 3.60s WALL ( 1470 calls) cegterg:over : 1.41s CPU 1.13s WALL ( 1074 calls) cegterg:upda : 0.03s CPU 0.14s WALL ( 1074 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 10.69s CPU 11.24s WALL ( 1558 calls) h_psi:vnl : 1.64s CPU 2.05s WALL ( 1558 calls) add_vuspsi : 0.18s CPU 0.56s WALL ( 1558 calls) General routines calbec : 1.99s CPU 1.75s WALL ( 1998 calls) fft : 0.44s CPU 1.28s WALL ( 304 calls) ffts : 0.02s CPU 0.12s WALL ( 80 calls) fftw : 12.44s CPU 12.87s WALL ( 136224 calls) interpolate : 0.07s CPU 0.18s WALL ( 80 calls) Parallel routines fft_scatter : 8.97s CPU 9.25s WALL ( 136608 calls) PWSCF : 0m34.70s CPU 1m 7.45s WALL This run was terminated on: 8:22:15 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=