Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2: 6: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 30 8 4850 1371 200 Max 71 31 9 4859 1399 207 Sum 5103 2217 611 349655 99663 14615 bravais-lattice index = 14 lattice parameter (alat) = 8.3046 a.u. unit-cell volume = 1627.7927 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.304590 celldm(2)= 1.730624 celldm(3)= 1.818482 celldm(4)= -0.404344 celldm(5)= 0.062094 celldm(6)= -0.158158 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.273712 1.708842 0.000000 ) a(3) = ( 0.112916 -0.726578 1.663193 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.160174 0.002082 ) b(2) = ( 0.000000 0.585192 0.255645 ) b(3) = ( 0.000000 0.000000 0.601253 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Se 6.00 78.96000 Se( 1.00) Br 7.00 79.90400 Br( 1.00) Pd 18.00 106.42000 Pd( 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2004177), wk = 0.0444444 k( 3) = ( 0.0000000 0.1950639 0.0852150), wk = 0.0444444 k( 4) = ( 0.0000000 0.1950639 0.2856328), wk = 0.0444444 k( 5) = ( 0.0000000 0.1950639 -0.1152027), wk = 0.0444444 k( 6) = ( 0.2000000 0.0320348 0.0004164), wk = 0.0444444 k( 7) = ( 0.2000000 0.0320348 0.2008341), wk = 0.0444444 k( 8) = ( 0.2000000 0.0320348 -0.2000013), wk = 0.0444444 k( 9) = ( 0.2000000 0.2270987 0.0856314), wk = 0.0444444 k( 10) = ( 0.2000000 0.2270987 0.2860491), wk = 0.0444444 k( 11) = ( 0.2000000 0.2270987 -0.1147863), wk = 0.0444444 k( 12) = ( 0.2000000 -0.1630291 -0.0847987), wk = 0.0444444 k( 13) = ( 0.2000000 -0.1630291 0.1156190), wk = 0.0444444 k( 14) = ( 0.2000000 -0.1630291 -0.2852164), wk = 0.0444444 k( 15) = ( 0.4000000 0.0640696 0.0008327), wk = 0.0444444 k( 16) = ( 0.4000000 0.0640696 0.2012505), wk = 0.0444444 k( 17) = ( 0.4000000 0.0640696 -0.1995850), wk = 0.0444444 k( 18) = ( 0.4000000 0.2591335 0.0860478), wk = 0.0444444 k( 19) = ( 0.4000000 0.2591335 0.2864655), wk = 0.0444444 k( 20) = ( 0.4000000 0.2591335 -0.1143699), wk = 0.0444444 k( 21) = ( 0.4000000 -0.1309943 -0.0843823), wk = 0.0444444 k( 22) = ( 0.4000000 -0.1309943 0.1160354), wk = 0.0444444 k( 23) = ( 0.4000000 -0.1309943 -0.2848000), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 -0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 349655 G-vectors FFT dimensions: ( 64, 108, 120) Smooth grid: 99663 G-vectors FFT dimensions: ( 45, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 342, 82) NL pseudopotentials 0.38 Mb ( 171, 146) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4859) G-vector shells 0.04 Mb ( 4859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 342, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.37 Mb ( 146, 2, 82) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 67.99912, renormalised to 68.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.7 secs total energy = -443.77631927 Ry Harris-Foulkes estimate = -444.29538654 Ry estimated scf accuracy < 0.65449756 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.2 secs total energy = -440.78850311 Ry Harris-Foulkes estimate = -445.96546097 Ry estimated scf accuracy < 35.43481453 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.1 secs total energy = -444.16831411 Ry Harris-Foulkes estimate = -444.23118638 Ry estimated scf accuracy < 0.39655230 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 45.4 secs total energy = -444.16701731 Ry Harris-Foulkes estimate = -444.19586683 Ry estimated scf accuracy < 0.19697127 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 51.7 secs total energy = -444.15923417 Ry Harris-Foulkes estimate = -444.17295169 Ry estimated scf accuracy < 0.09770033 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.0 secs total energy = -444.15552713 Ry Harris-Foulkes estimate = -444.16156119 Ry estimated scf accuracy < 0.04091784 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 1.1 total cpu time spent up to now is 64.4 secs total energy = -444.15237110 Ry Harris-Foulkes estimate = -444.15675575 Ry estimated scf accuracy < 0.01593449 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 71.3 secs total energy = -444.15366700 Ry Harris-Foulkes estimate = -444.15389076 Ry estimated scf accuracy < 0.00071820 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 2.4 total cpu time spent up to now is 79.5 secs total energy = -444.15379596 Ry Harris-Foulkes estimate = -444.15380939 Ry estimated scf accuracy < 0.00002963 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.7 secs total energy = -444.15380342 Ry Harris-Foulkes estimate = -444.15380658 Ry estimated scf accuracy < 0.00001242 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 94.4 secs total energy = -444.15380419 Ry Harris-Foulkes estimate = -444.15380450 Ry estimated scf accuracy < 0.00000098 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.7 total cpu time spent up to now is 102.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12477 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0426 -43.0426 -10.8029 -10.8029 -9.4986 -9.4986 -9.2739 -9.2739 -9.2518 -9.2518 -9.1422 -9.1422 -7.2184 -7.2184 -6.7032 -6.7032 -4.9470 -4.9470 -0.5489 -0.5489 -0.1005 -0.1005 0.4047 0.4047 0.5003 0.5003 0.6505 0.6505 1.1871 1.1871 1.6085 1.6085 1.7916 1.7916 1.8518 1.8518 1.9965 1.9965 2.2623 2.2623 2.4353 2.4353 3.1102 3.1102 3.2080 3.2080 3.3897 3.3897 3.4514 3.4514 3.6044 3.6044 3.8377 3.8377 3.8625 3.8625 4.3384 4.3384 4.4696 4.4696 4.7556 4.7556 6.1085 6.1085 7.1401 7.1401 7.4500 7.4500 7.6430 7.6430 7.7110 7.7110 8.0564 8.0564 8.1913 8.1913 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2004 ( 12445 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0426 -43.0426 -10.7138 -10.7138 -9.7795 -9.7795 -9.3371 -9.3371 -9.1630 -9.1630 -9.0676 -9.0676 -7.0523 -7.0523 -6.6019 -6.6019 -5.1003 -5.1003 -0.5548 -0.5548 -0.3155 -0.3155 0.3662 0.3662 0.5021 0.5021 0.6110 0.6110 0.7442 0.7442 1.2974 1.2974 1.7069 1.7069 1.9896 1.9896 2.3960 2.3960 2.6535 2.6535 2.9400 2.9400 3.1124 3.1124 3.2581 3.2581 3.4146 3.4146 3.5299 3.5299 3.6262 3.6262 3.8913 3.8913 4.0601 4.0601 4.3247 4.3247 4.5713 4.5713 4.7199 4.7199 6.2124 6.2124 6.7664 6.7664 7.0490 7.0490 7.2567 7.2567 7.4254 7.4254 7.8951 7.8951 8.1632 8.1632 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1951 0.0852 ( 12465 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0426 -43.0426 -10.7020 -10.7020 -9.7825 -9.7825 -9.3657 -9.3657 -9.1659 -9.1659 -9.0539 -9.0539 -7.0706 -7.0706 -6.5674 -6.5674 -5.1225 -5.1225 -0.4031 -0.4031 -0.2409 -0.2409 0.3548 0.3548 0.4811 0.4811 0.6806 0.6806 0.8068 0.8068 1.3851 1.3851 1.5103 1.5103 1.9810 1.9810 2.2663 2.2663 2.4143 2.4143 2.8946 2.8946 3.0553 3.0553 3.1847 3.1847 3.3676 3.3676 3.4983 3.4983 3.7014 3.7014 3.8936 3.8936 4.0998 4.0998 4.2203 4.2203 4.6586 4.6586 4.7848 4.7848 6.1532 6.1532 6.7234 6.7234 7.1382 7.1382 7.4172 7.4172 7.4799 7.4799 8.0809 8.0809 8.2034 8.2034 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1951 0.2856 ( 12442 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0426 -43.0426 -10.6581 -10.6581 -9.7965 -9.7965 -9.5364 -9.5364 -9.1545 -9.1545 -8.9620 -8.9620 -7.0087 -7.0087 -6.5023 -6.5023 -5.1923 -5.1923 -0.5000 -0.5000 -0.2220 -0.2220 0.2453 0.2453 0.3901 0.3901 0.5940 0.5940 0.8736 0.8736 1.3093 1.3093 1.5244 1.5244 1.9719 1.9719 2.3700 2.3700 2.6725 2.6725 2.8829 2.8829 3.0797 3.0797 3.1962 3.1962 3.4056 3.4056 3.6372 3.6372 3.7286 3.7286 3.9574 3.9574 4.0825 4.0825 4.3492 4.3492 4.6986 4.6986 4.7735 4.7735 6.0775 6.0775 6.8407 6.8407 6.9601 6.9601 7.1290 7.1290 7.4143 7.4143 7.9084 7.9084 8.0619 8.0619 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1951-0.1152 ( 12435 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0426 -43.0426 -10.7220 -10.7220 -9.5653 -9.5653 -9.5241 -9.5241 -9.3175 -9.3175 -8.9373 -8.9373 -7.1101 -7.1101 -6.5466 -6.5466 -5.0897 -5.0897 -0.5099 -0.5099 -0.2270 -0.2270 0.2593 0.2593 0.5355 0.5355 0.6846 0.6846 0.8769 0.8769 1.3845 1.3845 1.7500 1.7500 2.0239 2.0239 2.2836 2.2836 2.4304 2.4304 2.5796 2.5796 2.9333 2.9333 3.1397 3.1397 3.4507 3.4507 3.6013 3.6013 3.7106 3.7106 3.9071 3.9071 4.0073 4.0073 4.1956 4.1956 4.6856 4.6856 4.7986 4.7986 6.3625 6.3625 6.8474 6.8474 7.0808 7.0808 7.1645 7.1645 7.6821 7.6821 7.9452 7.9452 8.1434 8.1434 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0320 0.0004 ( 12469 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.7307 -10.7307 -9.4508 -9.4508 -9.3116 -9.3116 -9.1798 -9.1798 -9.1437 -9.1437 -7.2191 -7.2191 -6.6568 -6.6568 -5.0725 -5.0725 -0.5414 -0.5414 -0.2078 -0.2078 0.0770 0.0770 0.2808 0.2808 0.5871 0.5871 1.0569 1.0569 1.4798 1.4798 1.6228 1.6228 1.7981 1.7981 2.0278 2.0278 2.2792 2.2792 2.5273 2.5273 2.8490 2.8490 3.0434 3.0434 3.1807 3.1807 3.4855 3.4855 3.9776 3.9776 4.0932 4.0932 4.2231 4.2231 4.3368 4.3368 4.4764 4.4764 4.5614 4.5614 6.0631 6.0631 7.2310 7.2310 7.3027 7.3027 7.6127 7.6127 7.7304 7.7304 7.8839 7.8839 8.1315 8.1315 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0320 0.2008 ( 12451 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6554 -10.6554 -9.7043 -9.7043 -9.3216 -9.3216 -9.1173 -9.1173 -9.0959 -9.0959 -7.0753 -7.0753 -6.5651 -6.5651 -5.2382 -5.2382 -0.4584 -0.4584 -0.2350 -0.2350 0.2034 0.2034 0.3215 0.3215 0.5346 0.5346 0.7159 0.7159 0.9764 0.9764 1.5747 1.5747 2.0262 2.0262 2.1982 2.1982 2.3648 2.3648 2.5426 2.5426 2.9218 2.9218 3.1879 3.1879 3.2903 3.2903 3.7581 3.7581 3.9186 3.9186 4.0060 4.0060 4.1904 4.1904 4.3158 4.3158 4.4754 4.4754 4.7339 4.7339 6.0272 6.0272 6.9690 6.9690 7.1745 7.1745 7.4954 7.4954 7.6069 7.6069 7.9828 7.9828 8.1808 8.1808 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0320-0.2000 ( 12440 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6468 -10.6468 -9.7185 -9.7185 -9.3418 -9.3418 -9.1489 -9.1489 -9.0439 -9.0439 -7.0619 -7.0619 -6.5708 -6.5708 -5.2176 -5.2176 -0.5455 -0.5455 -0.2919 -0.2919 0.1657 0.1657 0.2752 0.2752 0.4378 0.4378 0.7111 0.7111 1.0945 1.0945 1.5158 1.5158 2.0338 2.0338 2.3586 2.3586 2.4639 2.4639 2.8331 2.8331 3.0379 3.0379 3.3115 3.3115 3.4346 3.4346 3.5425 3.5425 3.7701 3.7701 4.0533 4.0533 4.1124 4.1124 4.2539 4.2539 4.4469 4.4469 4.5119 4.5119 6.2834 6.2834 6.6147 6.6147 7.0936 7.0936 7.5392 7.5392 7.6652 7.6652 8.0674 8.0674 8.1115 8.1115 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2271 0.0856 ( 12448 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6308 -10.6308 -9.7316 -9.7316 -9.3443 -9.3443 -9.1712 -9.1712 -9.0397 -9.0397 -7.0696 -7.0696 -6.5256 -6.5256 -5.2475 -5.2475 -0.4007 -0.4007 -0.1997 -0.1997 0.0922 0.0922 0.1544 0.1544 0.6113 0.6113 0.8449 0.8449 1.2135 1.2135 1.4699 1.4699 1.9421 1.9421 2.0385 2.0385 2.2755 2.2755 2.6124 2.6124 2.8347 2.8347 3.2597 3.2597 3.3105 3.3105 3.6133 3.6133 3.8836 3.8836 4.0236 4.0236 4.2812 4.2812 4.3632 4.3632 4.4316 4.4316 4.8083 4.8083 6.2776 6.2776 6.8756 6.8756 7.1780 7.1780 7.5302 7.5302 7.6704 7.6704 7.9022 7.9022 8.0986 8.0986 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2271 0.2860 ( 12464 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6062 -10.6062 -9.7416 -9.7416 -9.4811 -9.4811 -9.1185 -9.1185 -8.9737 -8.9737 -7.0626 -7.0626 -6.4855 -6.4855 -5.3131 -5.3131 -0.3692 -0.3692 -0.1161 -0.1161 0.2195 0.2195 0.4432 0.4432 0.5220 0.5220 0.6537 0.6537 1.1288 1.1288 1.2756 1.2756 1.9512 1.9512 2.1332 2.1332 2.2984 2.2984 2.6410 2.6410 2.7009 2.7009 3.0247 3.0247 3.4826 3.4826 3.5343 3.5343 3.7729 3.7729 3.9200 3.9200 4.2430 4.2430 4.4180 4.4180 4.5325 4.5325 4.6828 4.6828 6.3096 6.3096 7.0288 7.0288 7.5199 7.5199 7.5845 7.5845 7.7942 7.7942 7.9750 7.9750 8.1724 8.1724 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2271-0.1148 ( 12451 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6522 -10.6522 -9.5258 -9.5258 -9.4771 -9.4771 -9.3189 -9.3189 -8.9327 -8.9327 -7.1286 -7.1286 -6.4977 -6.4977 -5.2118 -5.2118 -0.5335 -0.5335 -0.1937 -0.1937 0.0213 0.0213 0.2615 0.2615 0.6051 0.6051 0.8359 0.8359 1.4200 1.4200 1.6508 1.6508 1.8949 1.8949 2.1342 2.1342 2.2824 2.2824 2.4150 2.4150 2.6717 2.6717 3.1253 3.1253 3.2786 3.2786 3.5508 3.5508 3.8663 3.8663 4.1270 4.1270 4.2337 4.2337 4.4073 4.4073 4.5830 4.5830 4.7694 4.7694 6.5351 6.5351 6.7682 6.7682 7.0102 7.0102 7.5017 7.5017 7.7400 7.7400 7.9308 7.9308 8.0586 8.0586 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1630-0.0848 ( 12452 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6556 -10.6556 -9.6925 -9.6925 -9.3022 -9.3022 -9.1593 -9.1593 -9.0829 -9.0829 -7.1070 -7.1070 -6.5734 -6.5734 -5.1792 -5.1792 -0.3766 -0.3766 -0.2982 -0.2982 0.1222 0.1222 0.3123 0.3123 0.4471 0.4471 0.6931 0.6931 1.1308 1.1308 1.6443 1.6443 1.9712 1.9712 2.1942 2.1942 2.3921 2.3921 2.6517 2.6517 3.0683 3.0683 3.3049 3.3049 3.3987 3.3987 3.4293 3.4293 3.6564 3.6564 4.0599 4.0599 4.1446 4.1446 4.2774 4.2774 4.4126 4.4126 4.6921 4.6921 6.0564 6.0564 6.9091 6.9091 7.2602 7.2602 7.5346 7.5346 7.8264 7.8264 7.9401 7.9401 8.2689 8.2689 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1630 0.1156 ( 12451 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6819 -10.6819 -9.4739 -9.4739 -9.4626 -9.4626 -9.2374 -9.2374 -9.0229 -9.0229 -7.1737 -7.1737 -6.5420 -6.5420 -5.1640 -5.1640 -0.4585 -0.4585 -0.1097 -0.1097 0.0577 0.0577 0.1815 0.1815 0.5260 0.5260 1.0592 1.0592 1.3812 1.3812 1.5458 1.5458 1.9464 1.9464 2.1390 2.1390 2.2828 2.2828 2.3355 2.3355 2.7413 2.7413 2.9783 2.9783 3.1203 3.1203 3.5844 3.5844 3.8412 3.8412 4.0616 4.0616 4.2576 4.2576 4.3930 4.3930 4.6177 4.6177 4.7534 4.7534 6.1751 6.1751 7.0455 7.0455 7.2822 7.2822 7.5547 7.5547 7.8102 7.8102 7.9354 7.9354 8.1676 8.1676 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1630-0.2852 ( 12441 PWs) bands (ev): -78.9885 -78.9885 -47.8510 -47.8510 -43.6348 -43.6348 -43.0427 -43.0427 -10.6116 -10.6116 -9.7201 -9.7201 -9.4313 -9.4313 -9.1614 -9.1614 -9.0275 -9.0275 -7.0218 -7.0218 -6.4907 -6.4907 -5.2581 -5.2581 -0.5327 -0.5327 -0.2680 -0.2680 0.0254 0.0254 0.1654 0.1654 0.4480 0.4480 0.6121 0.6121 1.3067 1.3067 1.4884 1.4884 2.0615 2.0615 2.3251 2.3251 2.4627 2.4627 2.7460 2.7460 3.0193 3.0193 3.2349 3.2349 3.4733 3.4733 3.6615 3.6615 3.8150 3.8150 3.9902 3.9902 4.2338 4.2338 4.4143 4.4143 4.5233 4.5233 4.7894 4.7894 6.2289 6.2289 6.4245 6.4245 6.9844 6.9844 7.3788 7.3788 7.5454 7.5454 7.8560 7.8560 8.0706 8.0706 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0641 0.0008 ( 12464 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.6016 -10.6016 -9.3701 -9.3701 -9.3076 -9.3076 -9.2114 -9.2114 -9.0718 -9.0718 -7.2282 -7.2282 -6.5768 -6.5768 -5.2731 -5.2731 -0.6254 -0.6254 -0.2944 -0.2944 -0.2774 -0.2774 -0.0647 -0.0647 0.5375 0.5375 0.6882 0.6882 1.1370 1.1370 1.4721 1.4721 1.7780 1.7780 2.0479 2.0479 2.3987 2.3987 2.5566 2.5566 2.7788 2.7788 2.9635 2.9635 3.3282 3.3282 3.6594 3.6594 3.8490 3.8490 4.0042 4.0042 4.0829 4.0829 4.4006 4.4006 4.6486 4.6486 4.7880 4.7880 6.3991 6.3991 6.8554 6.8554 6.8929 6.8929 7.3874 7.3874 7.7054 7.7054 7.9408 7.9408 8.0339 8.0339 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0641 0.2013 ( 12468 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5451 -10.5451 -9.5911 -9.5911 -9.2574 -9.2574 -9.1649 -9.1649 -9.0652 -9.0652 -7.1040 -7.1040 -6.5084 -6.5084 -5.4450 -5.4450 -0.4162 -0.4162 -0.2280 -0.2280 -0.0609 -0.0609 0.0897 0.0897 0.2999 0.2999 0.6286 0.6286 0.9067 0.9067 1.1706 1.1706 1.8251 1.8251 2.1735 2.1735 2.3922 2.3922 2.5476 2.5476 2.7231 2.7231 3.0274 3.0274 3.1239 3.1239 3.6500 3.6500 3.7951 3.7951 3.9557 3.9557 4.0994 4.0994 4.1921 4.1921 4.6615 4.6615 4.9254 4.9254 6.3470 6.3470 6.7496 6.7496 7.3699 7.3699 7.5523 7.5523 7.7318 7.7318 8.2400 8.2400 8.3856 8.3856 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0641-0.1996 ( 12482 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5390 -10.5390 -9.5933 -9.5933 -9.3231 -9.3231 -9.1047 -9.1047 -9.0670 -9.0670 -7.0967 -7.0967 -6.5118 -6.5118 -5.4323 -5.4323 -0.4432 -0.4432 -0.2692 -0.2692 -0.1111 -0.1111 -0.0499 -0.0499 0.3854 0.3854 0.7007 0.7007 0.8760 0.8760 1.2209 1.2209 1.8337 1.8337 2.1299 2.1299 2.4259 2.4259 2.6426 2.6426 2.8291 2.8291 3.1169 3.1169 3.2447 3.2447 3.5499 3.5499 3.7554 3.7554 3.9128 3.9128 4.0347 4.0347 4.2178 4.2178 4.6774 4.6774 4.8471 4.8471 6.3711 6.3711 6.6283 6.6283 7.1861 7.1861 7.5218 7.5218 8.0001 8.0001 8.2074 8.2074 8.3687 8.3687 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2591 0.0860 ( 12459 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5331 -10.5331 -9.5855 -9.5855 -9.2906 -9.2906 -9.1545 -9.1545 -9.0775 -9.0775 -7.1060 -7.1060 -6.5054 -6.5054 -5.3892 -5.3892 -0.4922 -0.4922 -0.2937 -0.2937 -0.1336 -0.1336 -0.0740 -0.0740 0.4135 0.4135 0.5893 0.5893 0.9762 0.9762 1.3915 1.3915 1.8391 1.8391 2.0926 2.0926 2.2592 2.2592 2.5368 2.5368 2.8349 2.8349 3.2302 3.2302 3.3548 3.3548 3.4925 3.4925 3.8032 3.8032 3.9393 3.9393 4.0133 4.0133 4.2511 4.2511 4.7575 4.7575 4.9020 4.9020 6.2557 6.2557 6.7609 6.7609 7.2202 7.2202 7.5706 7.5706 7.7019 7.7019 8.1088 8.1088 8.2727 8.2727 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2591 0.2865 ( 12473 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5236 -10.5236 -9.6091 -9.6091 -9.3248 -9.3248 -9.1233 -9.1233 -9.0574 -9.0574 -7.1170 -7.1170 -6.4653 -6.4653 -5.4634 -5.4634 -0.3449 -0.3449 -0.1535 -0.1535 -0.0655 -0.0655 -0.0155 -0.0155 0.5218 0.5218 0.6334 0.6334 0.9734 0.9734 1.3493 1.3493 1.7951 1.7951 1.8810 1.8810 2.1914 2.1914 2.3098 2.3098 2.6617 2.6617 2.8512 2.8512 3.3329 3.3329 3.6177 3.6177 3.7121 3.7121 3.7777 3.7777 3.9992 3.9992 4.5595 4.5595 4.6326 4.6326 4.9205 4.9205 6.1870 6.1870 7.1532 7.1532 7.5847 7.5847 7.7230 7.7230 7.8774 7.8774 8.3263 8.3263 8.4448 8.4448 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2591-0.1144 ( 12478 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5631 -10.5631 -9.3970 -9.3970 -9.3792 -9.3792 -9.2388 -9.2388 -9.0333 -9.0333 -7.2098 -7.2098 -6.4631 -6.4631 -5.3671 -5.3671 -0.5098 -0.5098 -0.2829 -0.2829 -0.1623 -0.1623 -0.0735 -0.0735 0.4321 0.4321 0.9630 0.9630 1.2384 1.2384 1.3435 1.3435 1.8619 1.8619 1.9838 1.9838 2.1662 2.1662 2.3664 2.3664 2.6098 2.6098 2.8396 2.8396 3.0412 3.0412 3.4382 3.4382 3.8854 3.8854 3.9976 3.9976 4.1154 4.1154 4.5345 4.5345 4.6355 4.6355 5.0628 5.0628 6.3814 6.3814 7.0243 7.0243 7.2104 7.2104 7.4479 7.4479 7.7204 7.7204 8.1002 8.1002 8.3163 8.3163 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1310-0.0844 ( 12475 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5492 -10.5492 -9.5654 -9.5654 -9.2143 -9.2143 -9.1634 -9.1634 -9.1330 -9.1330 -7.1277 -7.1277 -6.5364 -6.5364 -5.3512 -5.3512 -0.4596 -0.4596 -0.3418 -0.3418 -0.1476 -0.1476 -0.0314 -0.0314 0.3309 0.3309 0.5393 0.5393 0.8830 0.8830 1.5943 1.5943 1.8720 1.8720 2.2075 2.2075 2.3327 2.3327 2.7030 2.7030 2.8483 2.8483 3.2241 3.2241 3.3313 3.3313 3.3949 3.3949 3.6370 3.6370 3.8686 3.8686 4.0502 4.0502 4.1565 4.1565 4.6872 4.6872 4.8746 4.8746 6.1474 6.1474 6.7627 6.7627 7.1914 7.1914 7.6629 7.6629 7.7604 7.7604 8.1597 8.1597 8.3946 8.3946 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1310 0.1160 ( 12449 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5830 -10.5830 -9.3917 -9.3917 -9.2827 -9.2827 -9.2218 -9.2218 -9.1115 -9.1115 -7.2401 -7.2401 -6.4915 -6.4915 -5.3410 -5.3410 -0.4819 -0.4819 -0.3109 -0.3109 -0.1581 -0.1581 -0.0104 -0.0104 0.5241 0.5241 1.1064 1.1064 1.1726 1.1726 1.2843 1.2843 1.6937 1.6937 2.0200 2.0200 2.1312 2.1312 2.2558 2.2558 2.6758 2.6758 2.8475 2.8475 3.0605 3.0605 3.5568 3.5568 3.7319 3.7319 3.8911 3.8911 4.2212 4.2212 4.5193 4.5193 4.7614 4.7614 5.0166 5.0166 5.9671 5.9671 7.1536 7.1536 7.3206 7.3206 7.3918 7.3918 7.8711 7.8711 8.1434 8.1434 8.4532 8.4532 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1310-0.2848 ( 12461 PWs) bands (ev): -78.9885 -78.9885 -47.8511 -47.8511 -43.6349 -43.6349 -43.0428 -43.0428 -10.5268 -10.5268 -9.5856 -9.5856 -9.2598 -9.2598 -9.1670 -9.1670 -9.1212 -9.1212 -7.0869 -7.0869 -6.4681 -6.4681 -5.4327 -5.4327 -0.4509 -0.4509 -0.2328 -0.2328 -0.1812 -0.1812 -0.1406 -0.1406 0.4451 0.4451 0.6190 0.6190 1.0564 1.0564 1.2777 1.2777 1.9512 1.9512 2.1022 2.1022 2.3111 2.3111 2.4505 2.4505 2.8193 2.8193 3.1379 3.1379 3.2129 3.2129 3.5229 3.5229 3.7667 3.7667 3.8895 3.8895 4.0311 4.0311 4.4790 4.4790 4.6272 4.6272 4.9356 4.9356 6.0004 6.0004 6.8535 6.8535 7.3555 7.3555 7.5278 7.5278 7.6432 7.6432 8.2623 8.2623 8.4367 8.4367 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4044 ev ! total energy = -444.15380437 Ry Harris-Foulkes estimate = -444.15380437 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.20884907 Ry hartree contribution = 152.76482683 Ry xc contribution = -86.64847541 Ry ewald contribution = -254.06130672 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PdxSe3Brx2.save init_run : 3.10s CPU 3.25s WALL ( 1 calls) electrons : 94.39s CPU 96.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.43s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 77.78s CPU 78.83s WALL ( 13 calls) sum_band : 15.04s CPU 15.77s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.16s WALL ( 13 calls) newd : 1.26s CPU 1.86s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 621 calls) cegterg : 76.26s CPU 77.19s WALL ( 299 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.61s WALL ( 299 calls) addusdens : 1.14s CPU 1.64s WALL ( 13 calls) Called by *egterg: h_psi : 59.90s CPU 60.55s WALL ( 880 calls) s_psi : 1.40s CPU 1.42s WALL ( 880 calls) g_psi : 0.06s CPU 0.07s WALL ( 558 calls) cdiaghg : 10.54s CPU 10.60s WALL ( 834 calls) cegterg:over : 2.50s CPU 2.36s WALL ( 558 calls) cegterg:upda : 1.40s CPU 1.51s WALL ( 558 calls) cegterg:last : 0.66s CPU 0.75s WALL ( 299 calls) cdiaghg:chol : 0.36s CPU 0.49s WALL ( 834 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 834 calls) cdiaghg:para : 0.60s CPU 0.59s WALL ( 1668 calls) Called by h_psi: h_psi:vloc : 55.93s CPU 56.68s WALL ( 880 calls) h_psi:vnl : 3.80s CPU 3.70s WALL ( 880 calls) add_vuspsi : 1.62s CPU 1.62s WALL ( 880 calls) General routines calbec : 3.08s CPU 2.91s WALL ( 1179 calls) fft : 0.40s CPU 0.45s WALL ( 397 calls) ffts : 0.05s CPU 0.05s WALL ( 104 calls) fftw : 63.63s CPU 64.75s WALL ( 284780 calls) interpolate : 0.14s CPU 0.16s WALL ( 104 calls) Parallel routines fft_scatter : 34.97s CPU 35.68s WALL ( 285281 calls) PWSCF : 1m43.89s CPU 1m50.02s WALL This run was terminated on: 2: 7:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=