Program PWSCF v.5.1.1 starts on 27Jul2015 at 20: 2:35 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 I.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 73 70 20 2191 2036 310 Max 74 71 21 2194 2054 312 Sum 2341 2249 643 70169 65465 9957 bravais-lattice index = 14 lattice parameter (alat) = 15.5828 a.u. unit-cell volume = 2154.1263 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 15.582827 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.619552 celldm(5)= 0.619552 celldm(6)= 0.619552 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.619552 0.784956 0.000000 ) a(3) = ( 0.619552 0.300281 0.725249 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.789283 -0.527467 ) b(2) = ( 0.000000 1.273957 -0.527467 ) b(3) = ( 0.000000 0.000000 1.378836 ) 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3447090), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6894181), wk = 0.0156250 k( 4) = ( 0.0000000 0.3184893 -0.1318668), wk = 0.0312500 k( 5) = ( 0.0000000 0.3184893 0.2128422), wk = 0.0312500 k( 6) = ( 0.0000000 0.3184893 -0.8212849), wk = 0.0312500 k( 7) = ( 0.0000000 0.3184893 -0.4765759), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6369787 0.2637336), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6369787 0.6084427), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6369787 -0.4256844), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1973207 -0.1318668), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1973207 0.2128422), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1973207 -0.8212849), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1973207 -0.4765759), wk = 0.0312500 k( 15) = ( 0.2500000 0.1211686 -0.2637336), wk = 0.0312500 k( 16) = ( 0.2500000 0.1211686 0.0809754), wk = 0.0312500 k( 17) = ( 0.2500000 0.1211686 -0.9531517), wk = 0.0312500 k( 18) = ( 0.2500000 0.1211686 -0.6084427), wk = 0.0312500 k( 19) = ( 0.2500000 -0.8342994 0.1318668), wk = 0.0312500 k( 20) = ( 0.2500000 -0.8342994 0.4765759), wk = 0.0312500 k( 21) = ( 0.2500000 -0.8342994 -0.5575513), wk = 0.0312500 k( 22) = ( 0.2500000 -0.8342994 -0.2128422), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5158101 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5158101 0.3447090), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5158101 -0.6894181), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5158101 -0.3447090), wk = 0.0312500 k( 27) = ( -0.5000000 0.3946414 0.2637336), wk = 0.0156250 k( 28) = ( -0.5000000 0.3946414 0.6084427), wk = 0.0312500 k( 29) = ( -0.5000000 0.3946414 -0.4256844), wk = 0.0156250 k( 30) = ( -0.5000000 0.7131308 0.1318668), wk = 0.0312500 k( 31) = ( -0.5000000 0.7131308 0.4765759), wk = 0.0312500 k( 32) = ( -0.5000000 0.7131308 -0.5575513), wk = 0.0312500 k( 33) = ( -0.5000000 0.7131308 -0.2128422), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2423373 0.5274673), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2423373 0.8721763), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2423373 -0.1619508), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 70169 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 65465 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 526, 62) NL pseudopotentials 0.93 Mb ( 263, 232) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2194) G-vector shells 0.01 Mb ( 1749) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 526, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.44 Mb ( 232, 2, 62) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 51.99907, renormalised to 52.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 84.7 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -241.32585791 Ry Harris-Foulkes estimate = -241.37178137 Ry estimated scf accuracy < 0.12774213 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.4 secs total energy = -241.34150342 Ry Harris-Foulkes estimate = -241.34601285 Ry estimated scf accuracy < 0.02488521 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-05, avg # of iterations = 1.2 total cpu time spent up to now is 48.0 secs total energy = -241.34112603 Ry Harris-Foulkes estimate = -241.34285790 Ry estimated scf accuracy < 0.00888554 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.2 total cpu time spent up to now is 59.9 secs total energy = -241.34172583 Ry Harris-Foulkes estimate = -241.34230378 Ry estimated scf accuracy < 0.00115985 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 6.3 total cpu time spent up to now is 75.8 secs total energy = -241.34177334 Ry Harris-Foulkes estimate = -241.34261057 Ry estimated scf accuracy < 0.00199168 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 87.6 secs total energy = -241.34215397 Ry Harris-Foulkes estimate = -241.34216390 Ry estimated scf accuracy < 0.00003808 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-08, avg # of iterations = 2.9 total cpu time spent up to now is 100.0 secs total energy = -241.34216556 Ry Harris-Foulkes estimate = -241.34216835 Ry estimated scf accuracy < 0.00000931 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 1.4 total cpu time spent up to now is 109.6 secs total energy = -241.34216534 Ry Harris-Foulkes estimate = -241.34216625 Ry estimated scf accuracy < 0.00000199 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 122.4 secs total energy = -241.34216604 Ry Harris-Foulkes estimate = -241.34216628 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 133.9 secs total energy = -241.34216613 Ry Harris-Foulkes estimate = -241.34216613 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 146.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8139 PWs) bands (ev): -10.6512 -10.6512 -10.0250 -10.0250 -8.9575 -8.9575 -8.9537 -8.9537 -8.8785 -8.8785 -8.8752 -8.8752 -6.8542 -6.8542 -6.3684 -6.3684 -1.3308 -1.3308 -1.2451 -1.2451 -1.1143 -1.1143 -1.0636 -1.0636 -0.8975 -0.8975 0.2381 0.2381 0.5857 0.5857 1.2376 1.2376 1.3127 1.3127 1.3991 1.3991 1.4944 1.4944 1.6111 1.6111 1.7818 1.7818 1.9809 1.9809 2.2500 2.2500 2.5249 2.5249 2.6211 2.6211 2.6359 2.6359 4.7382 4.7382 5.0633 5.0633 5.1887 5.1887 5.4934 5.4934 5.7764 5.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3447 ( 8167 PWs) bands (ev): -10.5504 -10.5504 -10.0748 -10.0748 -9.0314 -9.0314 -8.9810 -8.9810 -8.9300 -8.9300 -8.9073 -8.9073 -6.7244 -6.7244 -6.3331 -6.3331 -1.4044 -1.4044 -1.2288 -1.2288 -1.0666 -1.0666 -0.8973 -0.8973 -0.6161 -0.6161 0.1995 0.1995 0.7224 0.7224 0.8120 0.8120 1.1035 1.1035 1.2866 1.2866 1.4812 1.4812 1.6935 1.6935 1.7968 1.7968 1.9778 1.9778 2.1844 2.1844 2.3077 2.3077 2.5665 2.5665 2.6693 2.6693 4.9168 4.9168 5.1210 5.1210 5.2693 5.2693 5.4777 5.4777 5.7382 5.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.6894 ( 8204 PWs) bands (ev): -10.3648 -10.3648 -10.2174 -10.2174 -9.0505 -9.0505 -9.0451 -9.0451 -8.9816 -8.9816 -8.9421 -8.9421 -6.5968 -6.5968 -6.2993 -6.2993 -1.4833 -1.4833 -1.0866 -1.0866 -0.9526 -0.9526 -0.7759 -0.7759 -0.4168 -0.4168 -0.0193 -0.0193 0.5321 0.5321 0.8132 0.8132 1.0237 1.0237 1.3406 1.3406 1.4585 1.4585 1.4968 1.4968 1.9481 1.9481 1.9812 1.9812 2.1315 2.1315 2.3103 2.3103 2.4122 2.4122 2.5224 2.5224 5.0548 5.0548 5.0689 5.0689 5.3085 5.3085 5.5239 5.5239 5.8612 5.8613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3185-0.1319 ( 8167 PWs) bands (ev): -10.5504 -10.5504 -10.0748 -10.0748 -9.0314 -9.0314 -8.9810 -8.9810 -8.9300 -8.9300 -8.9073 -8.9073 -6.7244 -6.7244 -6.3331 -6.3331 -1.4044 -1.4044 -1.2288 -1.2288 -1.0666 -1.0666 -0.8973 -0.8973 -0.6161 -0.6161 0.1995 0.1995 0.7224 0.7224 0.8120 0.8120 1.1035 1.1035 1.2866 1.2866 1.4812 1.4812 1.6935 1.6935 1.7968 1.7968 1.9778 1.9778 2.1844 2.1844 2.3077 2.3077 2.5665 2.5665 2.6693 2.6693 4.9168 4.9168 5.1210 5.1210 5.2693 5.2693 5.4777 5.4777 5.7382 5.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3185 0.2128 ( 8178 PWs) bands (ev): -10.5401 -10.5401 -10.0795 -10.0795 -9.0254 -9.0254 -9.0162 -9.0162 -8.9576 -8.9576 -8.8685 -8.8685 -6.7271 -6.7271 -6.3105 -6.3105 -1.3073 -1.3073 -1.2451 -1.2451 -1.0529 -1.0529 -0.9330 -0.9330 -0.5938 -0.5938 0.1429 0.1429 0.7194 0.7194 0.8190 0.8190 1.0966 1.0966 1.2604 1.2604 1.4541 1.4541 1.5600 1.5600 1.8328 1.8328 1.9957 1.9957 2.1910 2.1910 2.2668 2.2668 2.5268 2.5268 2.7056 2.7056 4.9220 4.9220 5.1548 5.1548 5.2836 5.2836 5.5387 5.5387 5.8112 5.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3185-0.8213 ( 8184 PWs) bands (ev): -10.3776 -10.3776 -10.1838 -10.1838 -9.0929 -9.0929 -9.0845 -9.0845 -8.9823 -8.9823 -8.8994 -8.8994 -6.5475 -6.5475 -6.3214 -6.3214 -1.2823 -1.2823 -1.1417 -1.1417 -1.0072 -1.0072 -0.7869 -0.7869 -0.4390 -0.4390 -0.1259 -0.1259 0.5346 0.5346 0.7838 0.7838 1.0625 1.0625 1.1919 1.1919 1.4444 1.4444 1.6430 1.6430 1.8223 1.8223 2.0255 2.0255 2.1289 2.1289 2.2996 2.2996 2.4582 2.4582 2.5904 2.5904 4.8844 4.8844 5.0728 5.0728 5.3711 5.3711 5.5539 5.5539 5.8470 5.8470 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3185-0.4766 ( 8195 PWs) bands (ev): -10.3988 -10.3988 -10.1698 -10.1698 -9.0663 -9.0663 -9.0474 -9.0474 -9.0049 -9.0049 -8.9229 -8.9229 -6.5229 -6.5229 -6.3643 -6.3643 -1.3390 -1.3390 -1.1753 -1.1753 -1.0239 -1.0239 -0.7865 -0.7865 -0.4161 -0.4161 -0.0769 -0.0769 0.5611 0.5611 0.8324 0.8324 1.0088 1.0088 1.2538 1.2538 1.4693 1.4693 1.6113 1.6113 1.8990 1.8990 1.9793 1.9793 2.1893 2.1893 2.2928 2.2928 2.5149 2.5149 2.5551 2.5551 4.8069 4.8069 5.1137 5.1137 5.3540 5.3540 5.5697 5.5697 5.7562 5.7562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.6370 0.2637 ( 8204 PWs) bands (ev): -10.3648 -10.3648 -10.2174 -10.2174 -9.0505 -9.0505 -9.0451 -9.0451 -8.9816 -8.9816 -8.9421 -8.9421 -6.5968 -6.5968 -6.2993 -6.2993 -1.4833 -1.4833 -1.0866 -1.0866 -0.9526 -0.9526 -0.7759 -0.7759 -0.4168 -0.4168 -0.0193 -0.0193 0.5321 0.5321 0.8132 0.8132 1.0237 1.0237 1.3406 1.3406 1.4585 1.4585 1.4968 1.4968 1.9481 1.9481 1.9812 1.9812 2.1315 2.1315 2.3103 2.3103 2.4122 2.4122 2.5224 2.5224 5.0548 5.0548 5.0689 5.0689 5.3085 5.3085 5.5239 5.5239 5.8612 5.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.6370 0.6084 ( 8184 PWs) bands (ev): -10.3782 -10.3782 -10.1832 -10.1832 -9.1002 -9.1002 -9.0738 -9.0738 -8.9752 -8.9752 -8.9109 -8.9109 -6.5470 -6.5470 -6.3195 -6.3195 -1.3282 -1.3282 -1.2196 -1.2196 -0.8536 -0.8536 -0.7612 -0.7612 -0.5509 -0.5509 -0.0438 -0.0438 0.5173 0.5173 0.8125 0.8125 1.0399 1.0399 1.2732 1.2732 1.3800 1.3800 1.6151 1.6151 1.8561 1.8561 1.9915 1.9915 2.2022 2.2022 2.2645 2.2645 2.4492 2.4492 2.5253 2.5253 4.9230 4.9230 5.0419 5.0419 5.3385 5.3385 5.6328 5.6328 5.8244 5.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.6370-0.4257 ( 8178 PWs) bands (ev): -10.3798 -10.3798 -10.1628 -10.1628 -9.1642 -9.1642 -9.0686 -9.0686 -8.9960 -8.9960 -8.8643 -8.8643 -6.5113 -6.5113 -6.3359 -6.3359 -1.2706 -1.2706 -1.1410 -1.1410 -0.7593 -0.7593 -0.7509 -0.7509 -0.6698 -0.6698 -0.1454 -0.1454 0.6368 0.6368 0.6548 0.6548 1.0567 1.0567 1.1523 1.1523 1.4325 1.4325 1.5285 1.5285 1.8110 1.8110 1.9635 1.9635 2.0899 2.0899 2.2910 2.2910 2.5512 2.5512 2.6445 2.6445 4.9396 4.9396 4.9985 4.9985 5.1716 5.1716 5.7719 5.7719 5.9909 5.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1973-0.1319 ( 8167 PWs) bands (ev): -10.5504 -10.5504 -10.0748 -10.0748 -9.0314 -9.0314 -8.9810 -8.9810 -8.9300 -8.9300 -8.9073 -8.9073 -6.7244 -6.7244 -6.3331 -6.3331 -1.4044 -1.4044 -1.2288 -1.2288 -1.0666 -1.0666 -0.8973 -0.8973 -0.6161 -0.6161 0.1995 0.1995 0.7224 0.7224 0.8120 0.8120 1.1035 1.1035 1.2866 1.2866 1.4812 1.4812 1.6935 1.6935 1.7968 1.7968 1.9778 1.9778 2.1844 2.1844 2.3077 2.3077 2.5665 2.5665 2.6693 2.6693 4.9168 4.9168 5.1210 5.1210 5.2693 5.2693 5.4777 5.4777 5.7382 5.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1973 0.2128 ( 8178 PWs) bands (ev): -10.5401 -10.5401 -10.0795 -10.0795 -9.0254 -9.0254 -9.0162 -9.0162 -8.9576 -8.9576 -8.8685 -8.8685 -6.7271 -6.7271 -6.3105 -6.3105 -1.3073 -1.3073 -1.2451 -1.2451 -1.0529 -1.0529 -0.9330 -0.9330 -0.5938 -0.5938 0.1429 0.1429 0.7194 0.7194 0.8190 0.8190 1.0966 1.0966 1.2604 1.2604 1.4541 1.4541 1.5600 1.5600 1.8328 1.8328 1.9957 1.9957 2.1910 2.1910 2.2668 2.2668 2.5268 2.5268 2.7056 2.7056 4.9220 4.9220 5.1548 5.1548 5.2836 5.2836 5.5387 5.5387 5.8112 5.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1973-0.8213 ( 8184 PWs) bands (ev): -10.3782 -10.3782 -10.1832 -10.1832 -9.1002 -9.1002 -9.0738 -9.0738 -8.9752 -8.9752 -8.9109 -8.9109 -6.5470 -6.5470 -6.3195 -6.3195 -1.3282 -1.3282 -1.2196 -1.2196 -0.8536 -0.8536 -0.7612 -0.7612 -0.5509 -0.5509 -0.0438 -0.0438 0.5173 0.5173 0.8125 0.8125 1.0399 1.0399 1.2732 1.2732 1.3800 1.3800 1.6151 1.6151 1.8561 1.8561 1.9915 1.9915 2.2022 2.2022 2.2645 2.2645 2.4492 2.4492 2.5253 2.5253 4.9230 4.9230 5.0419 5.0419 5.3385 5.3385 5.6328 5.6328 5.8244 5.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1973-0.4766 ( 8195 PWs) bands (ev): -10.3988 -10.3988 -10.1698 -10.1698 -9.0663 -9.0663 -9.0474 -9.0474 -9.0049 -9.0049 -8.9229 -8.9229 -6.5229 -6.5229 -6.3643 -6.3643 -1.3390 -1.3390 -1.1753 -1.1753 -1.0239 -1.0239 -0.7865 -0.7865 -0.4161 -0.4161 -0.0769 -0.0769 0.5611 0.5611 0.8324 0.8324 1.0088 1.0088 1.2538 1.2538 1.4693 1.4693 1.6113 1.6113 1.8990 1.8990 1.9793 1.9793 2.1893 2.1893 2.2928 2.2928 2.5149 2.5149 2.5551 2.5551 4.8069 4.8069 5.1137 5.1137 5.3540 5.3540 5.5697 5.5697 5.7562 5.7562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1212-0.2637 ( 8178 PWs) bands (ev): -10.5401 -10.5401 -10.0795 -10.0795 -9.0254 -9.0254 -9.0162 -9.0162 -8.9576 -8.9576 -8.8685 -8.8685 -6.7271 -6.7271 -6.3105 -6.3105 -1.3073 -1.3073 -1.2451 -1.2451 -1.0529 -1.0529 -0.9330 -0.9330 -0.5938 -0.5938 0.1429 0.1429 0.7194 0.7194 0.8190 0.8190 1.0966 1.0966 1.2604 1.2604 1.4541 1.4541 1.5600 1.5600 1.8328 1.8328 1.9957 1.9957 2.1910 2.1910 2.2668 2.2668 2.5268 2.5268 2.7056 2.7056 4.9220 4.9220 5.1548 5.1548 5.2836 5.2836 5.5387 5.5387 5.8112 5.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1212 0.0810 ( 8195 PWs) bands (ev): -10.6088 -10.6088 -10.0821 -10.0821 -8.9557 -8.9557 -8.9518 -8.9518 -8.8814 -8.8814 -8.8782 -8.8782 -6.9307 -6.9307 -6.2517 -6.2517 -1.3584 -1.3584 -1.2311 -1.2311 -1.0550 -1.0550 -0.9800 -0.9800 -0.7547 -0.7547 0.2928 0.2928 0.6824 0.6824 0.9789 0.9789 1.0306 1.0306 1.3270 1.3270 1.4376 1.4376 1.5263 1.5263 1.6569 1.6569 1.7833 1.7833 2.2891 2.2891 2.5389 2.5389 2.6445 2.6445 2.7613 2.7613 4.7803 4.7803 5.1817 5.1817 5.2973 5.2973 5.5958 5.5958 5.8399 5.8403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1212-0.9532 ( 8193 PWs) bands (ev): -10.4967 -10.4967 -10.1329 -10.1329 -9.0750 -9.0750 -8.9856 -8.9856 -8.9207 -8.9207 -8.8867 -8.8867 -6.7922 -6.7922 -6.2177 -6.2177 -1.3921 -1.3921 -1.1696 -1.1696 -1.0091 -1.0091 -0.7559 -0.7559 -0.6445 -0.6445 0.2148 0.2148 0.6076 0.6076 0.8765 0.8765 0.9439 0.9439 1.2062 1.2062 1.3997 1.3997 1.5732 1.5732 1.7979 1.7979 1.8766 1.8766 2.1395 2.1395 2.2270 2.2270 2.4608 2.4608 2.7084 2.7084 4.9990 4.9990 5.3411 5.3411 5.4471 5.4471 5.5661 5.5661 5.7468 5.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1212-0.6084 ( 8202 PWs) bands (ev): -10.3738 -10.3738 -10.1888 -10.1888 -9.1229 -9.1229 -9.0413 -9.0413 -9.0020 -9.0020 -8.8898 -8.8898 -6.5579 -6.5579 -6.3137 -6.3137 -1.3907 -1.3907 -1.0912 -1.0912 -0.9160 -0.9160 -0.7519 -0.7519 -0.5259 -0.5259 -0.0666 -0.0666 0.5862 0.5862 0.7739 0.7739 1.0424 1.0424 1.2174 1.2174 1.4339 1.4339 1.5267 1.5267 1.8282 1.8282 1.9874 1.9874 2.1337 2.1337 2.3032 2.3032 2.4615 2.4615 2.5794 2.5794 5.0337 5.0337 5.0816 5.0816 5.2674 5.2674 5.6462 5.6462 5.8342 5.8342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.8343 0.1319 ( 8184 PWs) bands (ev): -10.3776 -10.3776 -10.1838 -10.1838 -9.0929 -9.0929 -9.0845 -9.0845 -8.9823 -8.9823 -8.8994 -8.8994 -6.5475 -6.5475 -6.3214 -6.3214 -1.2823 -1.2823 -1.1417 -1.1417 -1.0072 -1.0072 -0.7869 -0.7869 -0.4390 -0.4390 -0.1259 -0.1259 0.5346 0.5346 0.7838 0.7838 1.0625 1.0625 1.1919 1.1919 1.4444 1.4444 1.6430 1.6430 1.8223 1.8223 2.0255 2.0255 2.1289 2.1289 2.2996 2.2996 2.4582 2.4582 2.5904 2.5904 4.8844 4.8844 5.0728 5.0728 5.3711 5.3711 5.5539 5.5539 5.8470 5.8470 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.8343 0.4766 ( 8193 PWs) bands (ev): -10.4967 -10.4967 -10.1329 -10.1329 -9.0750 -9.0750 -8.9856 -8.9856 -8.9207 -8.9207 -8.8867 -8.8867 -6.7922 -6.7922 -6.2177 -6.2177 -1.3921 -1.3921 -1.1696 -1.1696 -1.0091 -1.0091 -0.7559 -0.7559 -0.6445 -0.6445 0.2148 0.2148 0.6076 0.6076 0.8765 0.8765 0.9439 0.9439 1.2062 1.2062 1.3997 1.3997 1.5732 1.5732 1.7979 1.7979 1.8766 1.8766 2.1395 2.1395 2.2270 2.2270 2.4608 2.4608 2.7084 2.7084 4.9990 4.9990 5.3411 5.3411 5.4471 5.4471 5.5661 5.5661 5.7468 5.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.8343-0.5576 ( 8201 PWs) bands (ev): -10.4831 -10.4831 -10.1412 -10.1412 -9.0750 -9.0750 -9.0204 -9.0204 -8.9268 -8.9268 -8.8633 -8.8633 -6.7911 -6.7911 -6.1989 -6.1989 -1.3143 -1.3143 -1.1786 -1.1786 -0.9960 -0.9960 -0.7777 -0.7777 -0.6061 -0.6061 0.1619 0.1619 0.6091 0.6091 0.7234 0.7234 1.0136 1.0136 1.2162 1.2162 1.3683 1.3683 1.5047 1.5047 1.7594 1.7594 1.9780 1.9780 2.1181 2.1181 2.1981 2.1981 2.4232 2.4232 2.7300 2.7300 4.9902 4.9902 5.2918 5.2918 5.3986 5.3986 5.6655 5.6655 5.9175 5.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.8343-0.2128 ( 8180 PWs) bands (ev): -10.3532 -10.3532 -10.2006 -10.2006 -9.1298 -9.1298 -9.0999 -9.0999 -8.9422 -8.9422 -8.9061 -8.9061 -6.5638 -6.5638 -6.2846 -6.2846 -1.3098 -1.3098 -1.1160 -1.1160 -0.8751 -0.8751 -0.7400 -0.7400 -0.6019 -0.6019 -0.0752 -0.0752 0.5038 0.5038 0.8077 0.8077 1.0696 1.0696 1.1521 1.1521 1.3933 1.3933 1.5957 1.5957 1.7627 1.7627 2.0025 2.0025 2.1599 2.1599 2.3337 2.3337 2.4185 2.4185 2.5584 2.5584 4.9064 4.9064 5.0443 5.0443 5.4727 5.4727 5.5864 5.5864 5.8408 5.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.5158 0.0000 ( 8195 PWs) bands (ev): -10.3988 -10.3988 -10.1698 -10.1698 -9.0663 -9.0663 -9.0474 -9.0474 -9.0049 -9.0049 -8.9229 -8.9229 -6.5229 -6.5229 -6.3643 -6.3643 -1.3390 -1.3390 -1.1753 -1.1753 -1.0239 -1.0239 -0.7865 -0.7865 -0.4161 -0.4161 -0.0769 -0.0769 0.5611 0.5611 0.8324 0.8324 1.0088 1.0088 1.2538 1.2538 1.4693 1.4693 1.6113 1.6113 1.8990 1.8990 1.9793 1.9793 2.1893 2.1893 2.2928 2.2928 2.5149 2.5149 2.5551 2.5551 4.8069 4.8069 5.1137 5.1137 5.3540 5.3540 5.5697 5.5697 5.7562 5.7562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.5158 0.3447 ( 8202 PWs) bands (ev): -10.3738 -10.3738 -10.1888 -10.1888 -9.1229 -9.1229 -9.0413 -9.0413 -9.0020 -9.0020 -8.8898 -8.8898 -6.5579 -6.5579 -6.3137 -6.3137 -1.3907 -1.3907 -1.0912 -1.0912 -0.9160 -0.9160 -0.7519 -0.7519 -0.5259 -0.5259 -0.0666 -0.0666 0.5862 0.5862 0.7739 0.7739 1.0424 1.0424 1.2174 1.2174 1.4339 1.4339 1.5267 1.5267 1.8282 1.8282 1.9874 1.9874 2.1337 2.1337 2.3032 2.3032 2.4615 2.4615 2.5794 2.5794 5.0337 5.0337 5.0816 5.0816 5.2674 5.2674 5.6462 5.6462 5.8342 5.8342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.5158-0.6894 ( 8180 PWs) bands (ev): -10.3532 -10.3532 -10.2006 -10.2006 -9.1298 -9.1298 -9.0999 -9.0999 -8.9422 -8.9422 -8.9061 -8.9061 -6.5638 -6.5638 -6.2846 -6.2846 -1.3098 -1.3098 -1.1160 -1.1160 -0.8751 -0.8751 -0.7400 -0.7400 -0.6019 -0.6019 -0.0752 -0.0752 0.5038 0.5038 0.8077 0.8077 1.0696 1.0696 1.1521 1.1521 1.3933 1.3933 1.5957 1.5957 1.7627 1.7627 2.0025 2.0025 2.1599 2.1599 2.3337 2.3337 2.4185 2.4185 2.5584 2.5584 4.9064 4.9064 5.0443 5.0443 5.4727 5.4727 5.5864 5.5864 5.8408 5.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.5158-0.3447 ( 8202 PWs) bands (ev): -10.3738 -10.3738 -10.1888 -10.1888 -9.1229 -9.1229 -9.0413 -9.0413 -9.0020 -9.0020 -8.8898 -8.8898 -6.5579 -6.5579 -6.3137 -6.3137 -1.3907 -1.3907 -1.0912 -1.0912 -0.9160 -0.9160 -0.7519 -0.7519 -0.5259 -0.5259 -0.0666 -0.0666 0.5862 0.5862 0.7739 0.7739 1.0424 1.0424 1.2174 1.2174 1.4339 1.4339 1.5267 1.5267 1.8282 1.8282 1.9874 1.9874 2.1337 2.1337 2.3032 2.3032 2.4615 2.4615 2.5794 2.5794 5.0337 5.0337 5.0816 5.0816 5.2674 5.2674 5.6462 5.6462 5.8342 5.8342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.3946 0.2637 ( 8204 PWs) bands (ev): -10.3648 -10.3648 -10.2174 -10.2174 -9.0505 -9.0505 -9.0451 -9.0451 -8.9816 -8.9816 -8.9421 -8.9421 -6.5968 -6.5968 -6.2993 -6.2993 -1.4833 -1.4833 -1.0866 -1.0866 -0.9526 -0.9526 -0.7759 -0.7759 -0.4168 -0.4168 -0.0193 -0.0193 0.5321 0.5321 0.8132 0.8132 1.0237 1.0237 1.3406 1.3406 1.4585 1.4585 1.4968 1.4968 1.9481 1.9481 1.9812 1.9812 2.1315 2.1315 2.3103 2.3103 2.4122 2.4122 2.5224 2.5224 5.0548 5.0548 5.0689 5.0689 5.3085 5.3085 5.5239 5.5239 5.8612 5.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.3946 0.6084 ( 8184 PWs) bands (ev): -10.3776 -10.3776 -10.1838 -10.1838 -9.0929 -9.0929 -9.0845 -9.0845 -8.9823 -8.9823 -8.8994 -8.8994 -6.5475 -6.5475 -6.3214 -6.3214 -1.2823 -1.2823 -1.1417 -1.1417 -1.0072 -1.0072 -0.7869 -0.7869 -0.4390 -0.4390 -0.1259 -0.1259 0.5346 0.5346 0.7838 0.7838 1.0625 1.0625 1.1919 1.1919 1.4444 1.4444 1.6430 1.6430 1.8223 1.8223 2.0255 2.0255 2.1289 2.1289 2.2996 2.2996 2.4582 2.4582 2.5904 2.5904 4.8844 4.8844 5.0728 5.0728 5.3711 5.3711 5.5539 5.5539 5.8470 5.8470 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.3946-0.4257 ( 8178 PWs) bands (ev): -10.3798 -10.3798 -10.1628 -10.1628 -9.1642 -9.1642 -9.0686 -9.0686 -8.9960 -8.9960 -8.8643 -8.8643 -6.5113 -6.5113 -6.3359 -6.3359 -1.2706 -1.2706 -1.1410 -1.1410 -0.7593 -0.7593 -0.7509 -0.7509 -0.6698 -0.6698 -0.1454 -0.1454 0.6368 0.6368 0.6548 0.6548 1.0567 1.0567 1.1523 1.1523 1.4325 1.4325 1.5285 1.5285 1.8110 1.8110 1.9635 1.9635 2.0899 2.0899 2.2910 2.2910 2.5512 2.5512 2.6445 2.6445 4.9396 4.9396 4.9985 4.9985 5.1716 5.1716 5.7719 5.7719 5.9909 5.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.7131 0.1319 ( 8184 PWs) bands (ev): -10.3782 -10.3782 -10.1832 -10.1832 -9.1002 -9.1002 -9.0738 -9.0738 -8.9752 -8.9752 -8.9109 -8.9109 -6.5470 -6.5470 -6.3195 -6.3195 -1.3282 -1.3282 -1.2196 -1.2196 -0.8536 -0.8536 -0.7612 -0.7612 -0.5509 -0.5509 -0.0438 -0.0438 0.5173 0.5173 0.8125 0.8125 1.0399 1.0399 1.2732 1.2732 1.3800 1.3800 1.6151 1.6151 1.8561 1.8561 1.9915 1.9915 2.2022 2.2022 2.2645 2.2645 2.4492 2.4492 2.5253 2.5253 4.9230 4.9230 5.0419 5.0419 5.3385 5.3385 5.6328 5.6328 5.8244 5.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.7131 0.4766 ( 8193 PWs) bands (ev): -10.4967 -10.4967 -10.1329 -10.1329 -9.0750 -9.0750 -8.9856 -8.9856 -8.9207 -8.9207 -8.8867 -8.8867 -6.7922 -6.7922 -6.2177 -6.2177 -1.3921 -1.3921 -1.1696 -1.1696 -1.0091 -1.0091 -0.7559 -0.7559 -0.6445 -0.6445 0.2148 0.2148 0.6076 0.6076 0.8765 0.8765 0.9439 0.9439 1.2062 1.2062 1.3997 1.3997 1.5732 1.5732 1.7979 1.7979 1.8766 1.8766 2.1395 2.1395 2.2270 2.2270 2.4608 2.4608 2.7084 2.7084 4.9990 4.9990 5.3411 5.3411 5.4471 5.4471 5.5661 5.5661 5.7468 5.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.7131-0.5576 ( 8201 PWs) bands (ev): -10.4831 -10.4831 -10.1412 -10.1412 -9.0750 -9.0750 -9.0204 -9.0204 -8.9268 -8.9268 -8.8633 -8.8633 -6.7911 -6.7911 -6.1989 -6.1989 -1.3143 -1.3143 -1.1786 -1.1786 -0.9960 -0.9960 -0.7777 -0.7777 -0.6061 -0.6061 0.1619 0.1619 0.6091 0.6091 0.7234 0.7234 1.0136 1.0136 1.2162 1.2162 1.3683 1.3683 1.5047 1.5047 1.7594 1.7594 1.9780 1.9780 2.1181 2.1181 2.1981 2.1981 2.4232 2.4232 2.7300 2.7300 4.9902 4.9902 5.2918 5.2918 5.3986 5.3986 5.6655 5.6655 5.9175 5.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.7131-0.2128 ( 8180 PWs) bands (ev): -10.3532 -10.3532 -10.2006 -10.2006 -9.1298 -9.1298 -9.0999 -9.0999 -8.9422 -8.9422 -8.9061 -8.9061 -6.5638 -6.5638 -6.2846 -6.2846 -1.3098 -1.3098 -1.1160 -1.1160 -0.8751 -0.8751 -0.7400 -0.7400 -0.6019 -0.6019 -0.0752 -0.0752 0.5038 0.5038 0.8077 0.8077 1.0696 1.0696 1.1521 1.1521 1.3933 1.3933 1.5957 1.5957 1.7627 1.7627 2.0025 2.0025 2.1599 2.1599 2.3337 2.3337 2.4185 2.4185 2.5584 2.5584 4.9064 4.9064 5.0443 5.0443 5.4727 5.4727 5.5864 5.5864 5.8408 5.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.2423 0.5275 ( 8178 PWs) bands (ev): -10.3798 -10.3798 -10.1628 -10.1628 -9.1642 -9.1642 -9.0686 -9.0686 -8.9960 -8.9960 -8.8643 -8.8643 -6.5113 -6.5113 -6.3359 -6.3359 -1.2706 -1.2706 -1.1410 -1.1410 -0.7593 -0.7593 -0.7509 -0.7509 -0.6698 -0.6698 -0.1454 -0.1454 0.6368 0.6368 0.6548 0.6548 1.0567 1.0567 1.1523 1.1523 1.4325 1.4325 1.5285 1.5285 1.8110 1.8110 1.9635 1.9635 2.0899 2.0899 2.2910 2.2910 2.5512 2.5512 2.6445 2.6445 4.9396 4.9396 4.9985 4.9985 5.1716 5.1716 5.7719 5.7719 5.9909 5.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.2423 0.8722 ( 8201 PWs) bands (ev): -10.4831 -10.4831 -10.1412 -10.1412 -9.0750 -9.0750 -9.0204 -9.0204 -8.9268 -8.9268 -8.8633 -8.8633 -6.7911 -6.7911 -6.1989 -6.1989 -1.3143 -1.3143 -1.1786 -1.1786 -0.9960 -0.9960 -0.7777 -0.7777 -0.6061 -0.6061 0.1619 0.1619 0.6091 0.6091 0.7234 0.7234 1.0136 1.0136 1.2162 1.2162 1.3683 1.3683 1.5047 1.5047 1.7594 1.7594 1.9780 1.9780 2.1181 2.1181 2.1981 2.1981 2.4232 2.4232 2.7300 2.7300 4.9902 4.9902 5.2918 5.2918 5.3986 5.3986 5.6655 5.6655 5.9175 5.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.2423-0.1620 ( 8180 PWs) bands (ev): -10.5553 -10.5553 -10.1503 -10.1503 -8.9537 -8.9537 -8.9497 -8.9497 -8.8844 -8.8844 -8.8814 -8.8814 -6.9860 -6.9860 -6.1561 -6.1561 -1.3543 -1.3543 -1.2087 -1.2087 -1.0002 -1.0002 -0.8763 -0.8763 -0.6437 -0.6437 0.2873 0.2873 0.6724 0.6724 0.9185 0.9185 0.9605 0.9605 1.1403 1.1403 1.2979 1.2979 1.4539 1.4539 1.5603 1.5603 1.7106 1.7106 2.1602 2.1602 2.5737 2.5737 2.6189 2.6189 2.7842 2.7842 4.8858 4.8858 5.4516 5.4516 5.5385 5.5385 5.6456 5.6456 5.8079 5.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 3.9311 ev ! total energy = -241.34216614 Ry Harris-Foulkes estimate = -241.34216614 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.85362333 Ry hartree contribution = 21.80564594 Ry xc contribution = -117.36825082 Ry ewald contribution = -143.92593791 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AsI3.save init_run : 3.92s CPU 4.54s WALL ( 1 calls) electrons : 132.15s CPU 140.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.27s CPU 3.66s WALL ( 1 calls) potinit : 0.08s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 110.52s CPU 116.93s WALL ( 12 calls) sum_band : 18.66s CPU 19.95s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.11s WALL ( 12 calls) newd : 2.76s CPU 2.76s WALL ( 12 calls) mix_rho : 0.08s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.35s WALL ( 900 calls) cegterg : 102.09s CPU 108.47s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.65s WALL ( 432 calls) addusdens : 0.94s CPU 0.94s WALL ( 12 calls) Called by *egterg: h_psi : 77.94s CPU 84.77s WALL ( 1552 calls) s_psi : 6.84s CPU 6.84s WALL ( 1552 calls) g_psi : 0.18s CPU 0.17s WALL ( 1084 calls) cdiaghg : 11.13s CPU 10.93s WALL ( 1480 calls) cegterg:over : 3.24s CPU 2.96s WALL ( 1084 calls) cegterg:upda : 1.02s CPU 1.30s WALL ( 1084 calls) cegterg:last : 0.42s CPU 0.60s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 69.27s CPU 75.82s WALL ( 1552 calls) h_psi:vnl : 8.61s CPU 8.82s WALL ( 1552 calls) add_vuspsi : 4.30s CPU 4.76s WALL ( 1552 calls) General routines calbec : 5.95s CPU 5.58s WALL ( 1984 calls) fft : 0.23s CPU 0.28s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 80.31s CPU 86.82s WALL ( 327140 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 46.72s CPU 42.94s WALL ( 327602 calls) PWSCF : 2m20.56s CPU 2m33.10s WALL This run was terminated on: 20: 5: 8 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=