Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:36:26 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 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 150 64 17 9754 2765 389 Max 151 65 18 9759 2798 392 Sum 10821 4671 1275 702383 200047 28145 bravais-lattice index = 14 lattice parameter (alat) = 17.5338 a.u. unit-cell volume = 3268.6388 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 17.533838 celldm(2)= 1.000000 celldm(3)= 0.759605 celldm(4)= 0.156432 celldm(5)= 0.156432 celldm(6)= 0.585208 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.585208 0.810883 0.000000 ) a(3) = ( 0.118827 0.060783 0.747787 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.721693 -0.100242 ) b(2) = ( 0.000000 1.233224 -0.100242 ) b(3) = ( 0.000000 0.000000 1.337279 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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. # 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 Cl 7.00 35.45300 Cl( 1.00) Se 6.00 78.96000 Se( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4457598), wk = 0.0740741 k( 3) = ( 0.0000000 0.4110746 -0.0334140), wk = 0.0740741 k( 4) = ( 0.0000000 0.4110746 0.4123459), wk = 0.0740741 k( 5) = ( 0.0000000 0.4110746 -0.4791738), wk = 0.0740741 k( 6) = ( 0.3333333 -0.2405643 -0.0334140), wk = 0.0740741 k( 7) = ( 0.3333333 -0.2405643 0.4123459), wk = 0.0740741 k( 8) = ( 0.3333333 -0.2405643 -0.4791738), wk = 0.0740741 k( 9) = ( 0.3333333 0.1705103 -0.0668279), wk = 0.0740741 k( 10) = ( 0.3333333 0.1705103 0.3789319), wk = 0.0740741 k( 11) = ( 0.3333333 0.1705103 -0.5125877), wk = 0.0740741 k( 12) = ( 0.3333333 -0.6516389 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.6516389 0.4457598), wk = 0.0740741 k( 14) = ( 0.3333333 -0.6516389 -0.4457598), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 702383 G-vectors FFT dimensions: ( 135, 135, 100) Smooth grid: 200047 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.86 Mb ( 708, 172) NL pseudopotentials 2.87 Mb ( 354, 532) Each V/rho on FFT grid 0.56 Mb ( 36450) Each G-vector array 0.07 Mb ( 9755) G-vector shells 0.07 Mb ( 9556) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.43 Mb ( 708, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.79 Mb ( 532, 2, 172) Arrays for rho mixing 4.45 Mb ( 36450, 8) Initial potential from superposition of free atoms starting charge 143.99885, renormalised to 144.00000 Starting wfc are 168 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 10.2 secs per-process dynamical memory: 112.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 33.0 secs total energy = -1017.08672332 Ry Harris-Foulkes estimate = -1018.35028595 Ry estimated scf accuracy < 1.61877139 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.8 total cpu time spent up to now is 57.9 secs total energy = -1011.71073564 Ry Harris-Foulkes estimate = -1020.22179499 Ry estimated scf accuracy < 50.01843440 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.2 total cpu time spent up to now is 81.7 secs total energy = -1017.86136171 Ry Harris-Foulkes estimate = -1018.40706926 Ry estimated scf accuracy < 2.21565416 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 98.7 secs total energy = -1018.01423120 Ry Harris-Foulkes estimate = -1018.07776257 Ry estimated scf accuracy < 0.48492724 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 114.8 secs total energy = -1017.99420625 Ry Harris-Foulkes estimate = -1018.03377107 Ry estimated scf accuracy < 0.28470727 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.1 total cpu time spent up to now is 131.7 secs total energy = -1017.97459712 Ry Harris-Foulkes estimate = -1018.00060054 Ry estimated scf accuracy < 0.13935968 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-05, avg # of iterations = 2.9 total cpu time spent up to now is 149.3 secs total energy = -1017.97010052 Ry Harris-Foulkes estimate = -1017.97983497 Ry estimated scf accuracy < 0.04041100 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 3.3 total cpu time spent up to now is 168.5 secs total energy = -1017.97108647 Ry Harris-Foulkes estimate = -1017.97287956 Ry estimated scf accuracy < 0.00592190 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 3.7 total cpu time spent up to now is 188.7 secs total energy = -1017.97167444 Ry Harris-Foulkes estimate = -1017.97177482 Ry estimated scf accuracy < 0.00031973 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 209.4 secs total energy = -1017.97173479 Ry Harris-Foulkes estimate = -1017.97173943 Ry estimated scf accuracy < 0.00001093 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 232.1 secs total energy = -1017.97173839 Ry Harris-Foulkes estimate = -1017.97173873 Ry estimated scf accuracy < 0.00000080 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 253.0 secs total energy = -1017.97173856 Ry Harris-Foulkes estimate = -1017.97173859 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 274.2 secs total energy = -1017.97173858 Ry Harris-Foulkes estimate = -1017.97173858 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 294.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25013 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6992 -44.6992 -13.9764 -13.9764 -13.8243 -13.8243 -13.8215 -13.8215 -13.7983 -13.7983 -12.1171 -12.1171 -12.0571 -12.0571 -12.0555 -12.0555 -11.9837 -11.9837 -11.2414 -11.2414 -11.1555 -11.1555 -10.9975 -10.9975 -10.9328 -10.9328 -9.0498 -9.0498 -9.0050 -9.0050 -8.8065 -8.8065 -8.7671 -8.7671 -2.8805 -2.8805 -2.8020 -2.8020 -2.7697 -2.7697 -2.7214 -2.7214 -2.4955 -2.4955 -2.3446 -2.3446 -2.0871 -2.0871 -2.0448 -2.0448 -1.8372 -1.8372 -1.6806 -1.6806 -1.5794 -1.5794 -1.3763 -1.3763 -1.3756 -1.3756 -0.7926 -0.7926 -0.3023 -0.3023 -0.2039 -0.2039 -0.0515 -0.0515 -0.0039 -0.0039 0.0797 0.0797 0.1928 0.1928 0.2788 0.2788 0.3934 0.3934 0.4405 0.4405 0.5013 0.5013 0.5499 0.5499 0.5652 0.5652 0.7337 0.7337 0.8453 0.8453 0.8738 0.8738 0.9211 0.9211 1.0307 1.0307 1.1233 1.1233 1.1619 1.1619 1.2347 1.2347 1.3403 1.3403 1.3421 1.3421 1.3754 1.3754 1.4196 1.4196 1.6033 1.6033 1.7315 1.7315 2.0786 2.0786 2.0984 2.0984 2.4003 2.4003 2.5070 2.5070 2.6117 2.6117 2.6529 2.6529 2.7382 2.7382 2.7623 2.7623 5.1821 5.1821 5.3108 5.3108 5.3566 5.3566 5.5748 5.5748 5.7649 5.7649 5.8935 5.8935 5.9354 5.9354 6.1236 6.1236 6.1479 6.1479 6.2750 6.2750 8.2068 8.2068 8.7104 8.7104 9.0496 9.0496 9.6371 9.6371 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4458 ( 25035 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.9413 -13.9413 -13.8720 -13.8720 -13.8030 -13.8030 -13.7983 -13.7983 -12.1092 -12.1092 -12.0811 -12.0811 -12.0331 -12.0331 -11.9954 -11.9954 -11.2119 -11.2119 -11.1654 -11.1654 -10.9986 -10.9986 -10.9620 -10.9620 -9.0588 -9.0588 -9.0356 -9.0356 -8.7840 -8.7840 -8.7643 -8.7643 -2.8680 -2.8680 -2.8041 -2.8041 -2.7581 -2.7581 -2.7477 -2.7477 -2.4462 -2.4462 -2.3520 -2.3520 -2.1088 -2.1088 -2.0921 -2.0921 -1.7533 -1.7533 -1.6104 -1.6104 -1.4236 -1.4236 -1.3682 -1.3682 -1.1355 -1.1355 -0.8256 -0.8256 -0.2848 -0.2848 -0.2343 -0.2343 -0.1136 -0.1136 -0.0429 -0.0429 0.1194 0.1194 0.1977 0.1977 0.2809 0.2809 0.3509 0.3509 0.4244 0.4244 0.4397 0.4397 0.5235 0.5235 0.5489 0.5489 0.7097 0.7097 0.7198 0.7198 0.9020 0.9020 0.9494 0.9494 0.9954 0.9954 1.0294 1.0294 1.1667 1.1667 1.2227 1.2227 1.2352 1.2352 1.2470 1.2470 1.4013 1.4013 1.4283 1.4283 1.6259 1.6259 1.7156 1.7156 2.1229 2.1229 2.2941 2.2941 2.3741 2.3741 2.4608 2.4608 2.5196 2.5196 2.5518 2.5518 2.8128 2.8128 2.8340 2.8340 4.7409 4.7409 4.8303 4.8303 5.3589 5.3589 5.4802 5.4802 5.8081 5.8081 5.8886 5.8886 6.0408 6.0408 6.1043 6.1043 6.1847 6.1847 6.2703 6.2703 8.8808 8.8808 9.1842 9.1842 9.3744 9.3744 9.6515 9.6515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4111-0.0334 ( 25022 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6992 -44.6992 -13.9343 -13.9343 -13.8574 -13.8574 -13.8192 -13.8192 -13.8074 -13.8074 -12.1117 -12.1117 -12.0660 -12.0660 -12.0482 -12.0482 -12.0020 -12.0020 -11.2770 -11.2770 -11.1291 -11.1291 -11.0228 -11.0228 -10.9150 -10.9150 -9.0527 -9.0527 -8.8948 -8.8948 -8.8177 -8.8177 -8.7822 -8.7822 -2.8994 -2.8994 -2.8638 -2.8638 -2.7932 -2.7932 -2.6751 -2.6751 -2.5894 -2.5894 -2.5037 -2.5037 -2.2510 -2.2510 -2.1228 -2.1228 -1.8395 -1.8395 -1.7341 -1.7341 -1.4098 -1.4098 -1.4010 -1.4010 -1.3568 -1.3568 -0.9807 -0.9807 -0.2180 -0.2180 -0.1327 -0.1327 0.0312 0.0312 0.0752 0.0752 0.1595 0.1595 0.2802 0.2802 0.3306 0.3306 0.4212 0.4212 0.4859 0.4859 0.5466 0.5466 0.5831 0.5831 0.6642 0.6642 0.7524 0.7524 0.7936 0.7936 0.8229 0.8229 0.8912 0.8912 0.9450 0.9450 1.1409 1.1409 1.2140 1.2140 1.2904 1.2904 1.3718 1.3718 1.4089 1.4089 1.4927 1.4927 1.5742 1.5742 1.6592 1.6592 1.7019 1.7019 2.0662 2.0662 2.1011 2.1011 2.3855 2.3855 2.5904 2.5904 2.6105 2.6105 2.7460 2.7460 2.7714 2.7714 2.8196 2.8196 5.1116 5.1116 5.2970 5.2970 5.3279 5.3279 5.3969 5.3969 5.5485 5.5485 5.6158 5.6158 5.7278 5.7278 5.8775 5.8775 5.9964 5.9964 6.1149 6.1149 8.5146 8.5146 8.8085 8.8085 8.9124 8.9124 9.5073 9.5073 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4111 0.4123 ( 25021 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.9072 -13.9072 -13.8784 -13.8784 -13.8162 -13.8162 -13.8082 -13.8082 -12.1089 -12.1089 -12.0743 -12.0743 -12.0572 -12.0572 -11.9970 -11.9970 -11.2385 -11.2385 -11.1613 -11.1613 -11.0067 -11.0067 -10.9505 -10.9505 -9.0400 -9.0400 -8.9439 -8.9439 -8.8051 -8.8051 -8.7676 -8.7676 -2.9057 -2.9057 -2.8502 -2.8502 -2.7665 -2.7665 -2.7092 -2.7092 -2.5480 -2.5480 -2.4989 -2.4989 -2.2265 -2.2265 -2.1521 -2.1521 -1.8163 -1.8163 -1.6654 -1.6654 -1.4394 -1.4394 -1.3664 -1.3664 -0.9887 -0.9887 -0.9515 -0.9515 -0.2659 -0.2659 -0.1378 -0.1378 -0.0802 -0.0802 0.0541 0.0541 0.1312 0.1312 0.2190 0.2190 0.3299 0.3299 0.3955 0.3955 0.4213 0.4213 0.4427 0.4427 0.5812 0.5812 0.7080 0.7080 0.7471 0.7471 0.8136 0.8136 0.8744 0.8744 0.9491 0.9491 1.0069 1.0069 1.0670 1.0670 1.1827 1.1827 1.2344 1.2344 1.2763 1.2763 1.3472 1.3472 1.4469 1.4469 1.5082 1.5082 1.6245 1.6245 1.6966 1.6966 2.1802 2.1802 2.2963 2.2963 2.4036 2.4036 2.4903 2.4903 2.5617 2.5617 2.6368 2.6368 2.8293 2.8293 2.8806 2.8806 4.6601 4.6601 4.8698 4.8698 5.2575 5.2575 5.4070 5.4070 5.5675 5.5675 5.6307 5.6307 5.7650 5.7650 5.8264 5.8264 6.0246 6.0246 6.1752 6.1752 9.0069 9.0069 9.1685 9.1685 9.3819 9.3819 9.5307 9.5307 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4111-0.4792 ( 25004 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.9131 -13.9131 -13.8540 -13.8540 -13.8366 -13.8366 -13.8067 -13.8067 -12.1190 -12.1190 -12.0711 -12.0711 -12.0323 -12.0323 -12.0142 -12.0142 -11.2405 -11.2405 -11.1615 -11.1615 -11.0069 -11.0069 -10.9469 -10.9469 -9.0253 -9.0253 -8.9749 -8.9749 -8.7862 -8.7862 -8.7717 -8.7717 -2.9070 -2.9070 -2.8418 -2.8418 -2.7820 -2.7820 -2.6981 -2.6981 -2.5458 -2.5458 -2.5024 -2.5024 -2.2363 -2.2363 -2.1542 -2.1542 -1.7583 -1.7583 -1.7048 -1.7048 -1.4884 -1.4884 -1.3435 -1.3435 -1.0864 -1.0864 -0.8126 -0.8126 -0.2700 -0.2700 -0.1020 -0.1020 0.0115 0.0115 0.0550 0.0550 0.0843 0.0843 0.2045 0.2045 0.2516 0.2516 0.3198 0.3198 0.4095 0.4095 0.5046 0.5046 0.6234 0.6234 0.6901 0.6901 0.7398 0.7398 0.8118 0.8118 0.8514 0.8514 0.9509 0.9509 1.0446 1.0446 1.0672 1.0672 1.1559 1.1559 1.1965 1.1965 1.2924 1.2924 1.4058 1.4058 1.4558 1.4558 1.4985 1.4985 1.6042 1.6042 1.6770 1.6770 2.1266 2.1266 2.3076 2.3076 2.4445 2.4445 2.4924 2.4924 2.5520 2.5520 2.6592 2.6592 2.8227 2.8227 2.8981 2.8981 4.6749 4.6749 4.8387 4.8387 5.2569 5.2569 5.4372 5.4372 5.5606 5.5606 5.6122 5.6122 5.7416 5.7416 5.8195 5.8195 6.0761 6.0761 6.1421 6.1421 9.0237 9.0237 9.1950 9.1950 9.3240 9.3240 9.5359 9.5359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.2406-0.0334 ( 25022 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6992 -44.6992 -13.9343 -13.9343 -13.8574 -13.8574 -13.8192 -13.8192 -13.8074 -13.8074 -12.1117 -12.1117 -12.0660 -12.0660 -12.0482 -12.0482 -12.0020 -12.0020 -11.2770 -11.2770 -11.1291 -11.1291 -11.0228 -11.0228 -10.9150 -10.9150 -9.0527 -9.0527 -8.8948 -8.8948 -8.8177 -8.8177 -8.7822 -8.7822 -2.8994 -2.8994 -2.8638 -2.8638 -2.7932 -2.7932 -2.6751 -2.6751 -2.5894 -2.5894 -2.5037 -2.5037 -2.2510 -2.2510 -2.1228 -2.1228 -1.8395 -1.8395 -1.7341 -1.7341 -1.4098 -1.4098 -1.4010 -1.4010 -1.3568 -1.3568 -0.9807 -0.9807 -0.2180 -0.2180 -0.1327 -0.1327 0.0312 0.0312 0.0752 0.0752 0.1595 0.1595 0.2802 0.2802 0.3306 0.3306 0.4212 0.4212 0.4859 0.4859 0.5466 0.5466 0.5831 0.5831 0.6642 0.6642 0.7524 0.7524 0.7936 0.7936 0.8229 0.8229 0.8912 0.8912 0.9450 0.9450 1.1409 1.1409 1.2140 1.2140 1.2904 1.2904 1.3718 1.3718 1.4089 1.4089 1.4927 1.4927 1.5742 1.5742 1.6592 1.6592 1.7019 1.7019 2.0662 2.0662 2.1011 2.1011 2.3855 2.3855 2.5904 2.5904 2.6105 2.6105 2.7460 2.7460 2.7714 2.7714 2.8196 2.8196 5.1116 5.1116 5.2970 5.2970 5.3279 5.3279 5.3969 5.3969 5.5485 5.5485 5.6158 5.6158 5.7278 5.7278 5.8775 5.8775 5.9964 5.9964 6.1149 6.1149 8.5146 8.5146 8.8085 8.8085 8.9124 8.9124 9.5073 9.5073 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.2406 0.4123 ( 25021 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.9072 -13.9072 -13.8784 -13.8784 -13.8162 -13.8162 -13.8082 -13.8082 -12.1089 -12.1089 -12.0743 -12.0743 -12.0572 -12.0572 -11.9970 -11.9970 -11.2385 -11.2385 -11.1613 -11.1613 -11.0067 -11.0067 -10.9505 -10.9505 -9.0400 -9.0400 -8.9439 -8.9439 -8.8051 -8.8051 -8.7676 -8.7676 -2.9057 -2.9057 -2.8502 -2.8502 -2.7665 -2.7665 -2.7092 -2.7092 -2.5480 -2.5480 -2.4989 -2.4989 -2.2265 -2.2265 -2.1521 -2.1521 -1.8163 -1.8163 -1.6654 -1.6654 -1.4394 -1.4394 -1.3664 -1.3664 -0.9887 -0.9887 -0.9515 -0.9515 -0.2659 -0.2659 -0.1378 -0.1378 -0.0802 -0.0802 0.0541 0.0541 0.1312 0.1312 0.2190 0.2190 0.3299 0.3299 0.3955 0.3955 0.4213 0.4213 0.4427 0.4427 0.5812 0.5812 0.7080 0.7080 0.7471 0.7471 0.8136 0.8136 0.8744 0.8744 0.9491 0.9491 1.0069 1.0069 1.0670 1.0670 1.1827 1.1827 1.2344 1.2344 1.2763 1.2763 1.3472 1.3472 1.4469 1.4469 1.5082 1.5082 1.6245 1.6245 1.6966 1.6966 2.1802 2.1802 2.2963 2.2963 2.4036 2.4036 2.4903 2.4903 2.5617 2.5617 2.6368 2.6368 2.8293 2.8293 2.8806 2.8806 4.6601 4.6601 4.8698 4.8698 5.2575 5.2575 5.4070 5.4070 5.5675 5.5675 5.6307 5.6307 5.7650 5.7650 5.8264 5.8264 6.0246 6.0246 6.1752 6.1752 9.0069 9.0069 9.1685 9.1685 9.3819 9.3819 9.5307 9.5307 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.2406-0.4792 ( 25004 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.9131 -13.9131 -13.8540 -13.8540 -13.8366 -13.8366 -13.8067 -13.8067 -12.1190 -12.1190 -12.0711 -12.0711 -12.0323 -12.0323 -12.0142 -12.0142 -11.2405 -11.2405 -11.1615 -11.1615 -11.0069 -11.0069 -10.9469 -10.9469 -9.0253 -9.0253 -8.9750 -8.9750 -8.7862 -8.7862 -8.7717 -8.7717 -2.9070 -2.9070 -2.8418 -2.8418 -2.7820 -2.7820 -2.6981 -2.6981 -2.5458 -2.5458 -2.5024 -2.5024 -2.2363 -2.2363 -2.1542 -2.1542 -1.7583 -1.7583 -1.7048 -1.7048 -1.4884 -1.4884 -1.3435 -1.3435 -1.0864 -1.0864 -0.8126 -0.8126 -0.2700 -0.2700 -0.1020 -0.1020 0.0115 0.0115 0.0550 0.0550 0.0843 0.0843 0.2045 0.2045 0.2516 0.2516 0.3198 0.3198 0.4095 0.4095 0.5046 0.5046 0.6234 0.6234 0.6901 0.6901 0.7398 0.7398 0.8118 0.8118 0.8514 0.8514 0.9509 0.9509 1.0446 1.0446 1.0672 1.0672 1.1559 1.1559 1.1965 1.1965 1.2924 1.2924 1.4058 1.4058 1.4558 1.4558 1.4985 1.4985 1.6042 1.6042 1.6770 1.6770 2.1266 2.1266 2.3076 2.3076 2.4445 2.4445 2.4924 2.4924 2.5520 2.5520 2.6592 2.6592 2.8227 2.8227 2.8981 2.8981 4.6749 4.6749 4.8387 4.8387 5.2569 5.2569 5.4372 5.4372 5.5606 5.5606 5.6122 5.6122 5.7416 5.7416 5.8195 5.8195 6.0761 6.0761 6.1421 6.1421 9.0237 9.0237 9.1950 9.1950 9.3240 9.3240 9.5359 9.5359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.1705-0.0668 ( 25049 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6992 -44.6992 -13.9336 -13.9336 -13.8438 -13.8438 -13.8413 -13.8413 -13.8068 -13.8068 -12.1507 -12.1507 -12.0356 -12.0356 -12.0247 -12.0247 -11.9985 -11.9985 -11.2474 -11.2474 -11.1546 -11.1546 -10.9938 -10.9938 -10.9239 -10.9239 -8.9858 -8.9858 -8.9691 -8.9691 -8.8569 -8.8569 -8.8313 -8.8313 -3.0039 -3.0039 -2.8951 -2.8951 -2.6337 -2.6337 -2.5460 -2.5460 -2.4696 -2.4696 -2.4245 -2.4245 -2.1360 -2.1360 -2.0239 -2.0239 -1.9383 -1.9383 -1.6218 -1.6218 -1.3883 -1.3883 -1.3395 -1.3395 -1.2747 -1.2747 -1.0287 -1.0287 -0.2935 -0.2935 -0.2331 -0.2331 -0.1579 -0.1579 -0.0208 -0.0208 0.1257 0.1257 0.1631 0.1631 0.2294 0.2294 0.4705 0.4705 0.5085 0.5085 0.5581 0.5581 0.6291 0.6291 0.6561 0.6561 0.6997 0.6997 0.7655 0.7655 0.8352 0.8352 0.8957 0.8957 0.9898 0.9898 1.0160 1.0160 1.0759 1.0759 1.1248 1.1248 1.2897 1.2897 1.3419 1.3419 1.3810 1.3810 1.5371 1.5371 1.6673 1.6673 1.7461 1.7461 2.0546 2.0546 2.1516 2.1516 2.4613 2.4613 2.5256 2.5256 2.6142 2.6142 2.6643 2.6643 2.7084 2.7084 2.7932 2.7932 5.2203 5.2203 5.2289 5.2289 5.5140 5.5140 5.6018 5.6018 5.7991 5.7991 5.8558 5.8558 5.8848 5.8848 6.0320 6.0320 6.1484 6.1484 6.2545 6.2545 8.5164 8.5164 8.7954 8.7954 9.0589 9.0589 9.4847 9.4847 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.1705 0.3789 ( 25011 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.9081 -13.9081 -13.8645 -13.8645 -13.8345 -13.8345 -13.8109 -13.8109 -12.1207 -12.1207 -12.0929 -12.0929 -12.0214 -12.0214 -11.9832 -11.9832 -11.2073 -11.2073 -11.1598 -11.1598 -11.0038 -11.0038 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.1705-0.5126 ( 25010 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.9056 -13.9056 -13.8471 -13.8471 -13.8350 -13.8350 -13.8311 -13.8311 -12.1420 -12.1420 -12.0589 -12.0589 -12.0120 -12.0120 -12.0037 -12.0037 -11.2173 -11.2173 -11.1572 -11.1572 -11.0014 -11.0014 -10.9568 -10.9568 -9.0024 -9.0024 -8.9841 -8.9841 -8.8416 -8.8416 -8.8259 -8.8259 -3.0011 -3.0011 -2.8884 -2.8884 -2.6119 -2.6119 -2.5530 -2.5530 -2.4410 -2.4410 -2.3873 -2.3873 -2.1602 -2.1602 -2.0807 -2.0807 -1.7234 -1.7234 -1.6253 -1.6253 -1.5345 -1.5345 -1.2845 -1.2845 -1.0428 -1.0428 -0.8596 -0.8596 -0.3110 -0.3110 -0.2660 -0.2660 -0.1850 -0.1850 -0.0675 -0.0675 0.0462 0.0462 0.1488 0.1488 0.2866 0.2866 0.3143 0.3143 0.4812 0.4812 0.5152 0.5152 0.5305 0.5305 0.5981 0.5981 0.6898 0.6898 0.8382 0.8382 0.8652 0.8652 0.9516 0.9516 0.9895 0.9895 1.0087 1.0087 1.0682 1.0682 1.1939 1.1939 1.2702 1.2702 1.3061 1.3061 1.3844 1.3844 1.4003 1.4003 1.6365 1.6365 1.7164 1.7164 2.1200 2.1200 2.2847 2.2847 2.3966 2.3966 2.4603 2.4603 2.5542 2.5542 2.5871 2.5871 2.7844 2.7844 2.8669 2.8669 4.6834 4.6834 4.8054 4.8054 5.4857 5.4857 5.6308 5.6308 5.8071 5.8071 5.8690 5.8690 5.9285 5.9285 6.0081 6.0081 6.1282 6.1282 6.3034 6.3034 9.1362 9.1362 9.1603 9.1603 9.4270 9.4270 9.5367 9.5367 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.6516 0.0000 ( 24996 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 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2.8286 5.0930 5.0930 5.2888 5.2888 5.3542 5.3542 5.4603 5.4603 5.5022 5.5022 5.6072 5.6072 5.8150 5.8150 5.8517 5.8517 5.9503 5.9503 6.0740 6.0740 8.7294 8.7294 8.8064 8.8064 8.9475 8.9475 9.4810 9.4811 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.6516 0.4458 ( 25006 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.8724 -13.8724 -13.8691 -13.8691 -13.8521 -13.8521 -13.8186 -13.8186 -12.1236 -12.1236 -12.0827 -12.0827 -12.0206 -12.0206 -12.0094 -12.0094 -11.2388 -11.2388 -11.1588 -11.1588 -11.0092 -11.0092 -10.9474 -10.9474 -8.9925 -8.9925 -8.9320 -8.9320 -8.8276 -8.8276 -8.8101 -8.8101 -2.9558 -2.9558 -2.9016 -2.9016 -2.6880 -2.6880 -2.6457 -2.6457 -2.5365 -2.5365 -2.4978 -2.4978 -2.2529 -2.2529 -2.1539 -2.1539 -1.7978 -1.7978 -1.6977 -1.6977 -1.4803 -1.4803 -1.2971 -1.2971 -1.0183 -1.0183 -0.9069 -0.9069 -0.3081 -0.3081 -0.1359 -0.1359 -0.0637 -0.0637 0.0194 0.0194 0.0845 0.0845 0.2246 0.2246 0.2985 0.2985 0.3452 0.3452 0.4171 0.4171 0.5139 0.5139 0.5622 0.5622 0.6995 0.6995 0.8056 0.8056 0.8259 0.8259 0.9161 0.9161 0.9376 0.9376 1.0150 1.0150 1.0781 1.0781 1.1646 1.1646 1.2544 1.2544 1.2861 1.2861 1.3465 1.3465 1.4032 1.4032 1.4664 1.4664 1.6402 1.6402 1.7037 1.7037 2.1596 2.1596 2.2957 2.2957 2.4387 2.4387 2.4854 2.4854 2.5625 2.5625 2.6574 2.6574 2.8198 2.8198 2.8917 2.8917 4.6736 4.6736 4.8033 4.8033 5.3549 5.3549 5.4548 5.4548 5.5294 5.5294 5.5868 5.5868 5.8426 5.8426 5.8764 5.8764 5.9869 5.9869 6.0525 6.0525 9.0302 9.0302 9.3016 9.3016 9.3731 9.3731 9.4904 9.4904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.6516-0.4458 ( 25006 PWs) bands (ev): -80.6527 -80.6527 -80.6527 -80.6527 -49.5190 -49.5190 -49.5190 -49.5190 -45.3091 -45.3091 -45.3090 -45.3090 -44.6993 -44.6993 -44.6993 -44.6993 -13.8724 -13.8724 -13.8691 -13.8691 -13.8521 -13.8521 -13.8186 -13.8186 -12.1236 -12.1236 -12.0827 -12.0827 -12.0206 -12.0206 -12.0094 -12.0094 -11.2388 -11.2388 -11.1588 -11.1588 -11.0092 -11.0092 -10.9474 -10.9474 -8.9925 -8.9925 -8.9320 -8.9320 -8.8276 -8.8276 -8.8101 -8.8101 -2.9558 -2.9558 -2.9016 -2.9016 -2.6880 -2.6880 -2.6457 -2.6457 -2.5365 -2.5365 -2.4978 -2.4978 -2.2529 -2.2529 -2.1539 -2.1539 -1.7978 -1.7978 -1.6977 -1.6977 -1.4803 -1.4803 -1.2971 -1.2971 -1.0183 -1.0183 -0.9069 -0.9069 -0.3081 -0.3081 -0.1359 -0.1359 -0.0637 -0.0637 0.0194 0.0194 0.0845 0.0845 0.2246 0.2246 0.2985 0.2985 0.3452 0.3452 0.4171 0.4171 0.5139 0.5139 0.5622 0.5622 0.6995 0.6995 0.8056 0.8056 0.8259 0.8259 0.9161 0.9161 0.9376 0.9376 1.0150 1.0150 1.0781 1.0781 1.1646 1.1646 1.2544 1.2544 1.2861 1.2861 1.3465 1.3465 1.4032 1.4032 1.4664 1.4664 1.6402 1.6402 1.7037 1.7037 2.1596 2.1596 2.2957 2.2957 2.4387 2.4387 2.4854 2.4854 2.5625 2.5625 2.6574 2.6574 2.8198 2.8198 2.8917 2.8917 4.6736 4.6736 4.8033 4.8033 5.3549 5.3549 5.4548 5.4548 5.5294 5.5294 5.5868 5.5868 5.8426 5.8426 5.8764 5.8764 5.9869 5.9869 6.0525 6.0525 9.0302 9.0302 9.3016 9.3016 9.3731 9.3731 9.4904 9.4904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.0313 ev ! total energy = -1017.97173858 Ry Harris-Foulkes estimate = -1017.97173858 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -628.29196220 Ry hartree contribution = 362.13558264 Ry xc contribution = -216.97012179 Ry ewald contribution = -534.84523723 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file PdxSeCl3x2.save init_run : 7.22s CPU 7.54s WALL ( 1 calls) electrons : 277.64s CPU 283.97s WALL ( 1 calls) Called by init_run: wfcinit : 5.35s CPU 5.42s WALL ( 1 calls) potinit : 0.30s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 227.55s CPU 228.95s WALL ( 14 calls) sum_band : 43.38s CPU 45.72s WALL ( 14 calls) v_of_rho : 0.53s CPU 0.53s WALL ( 15 calls) v_h : 0.05s CPU 0.04s WALL ( 15 calls) v_xc : 0.48s CPU 0.49s WALL ( 15 calls) newd : 5.88s CPU 8.60s WALL ( 15 calls) mix_rho : 0.34s CPU 0.35s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.76s WALL ( 406 calls) cegterg : 216.98s CPU 218.30s WALL ( 196 calls) Called by sum_band: sum_band:bec : 3.59s CPU 3.56s WALL ( 196 calls) addusdens : 4.13s CPU 6.21s WALL ( 14 calls) Called by *egterg: h_psi : 144.40s CPU 145.68s WALL ( 728 calls) s_psi : 18.13s CPU 18.07s WALL ( 728 calls) g_psi : 0.18s CPU 0.22s WALL ( 518 calls) cdiaghg : 31.18s CPU 31.27s WALL ( 714 calls) cegterg:over : 9.68s CPU 9.74s WALL ( 518 calls) cegterg:upda : 7.24s CPU 7.18s WALL ( 518 calls) cegterg:last : 3.32s CPU 3.34s WALL ( 196 calls) cdiaghg:chol : 1.42s CPU 1.42s WALL ( 714 calls) cdiaghg:inve : 1.12s CPU 1.13s WALL ( 714 calls) cdiaghg:para : 2.33s CPU 2.37s WALL ( 1428 calls) Called by h_psi: h_psi:vloc : 113.66s CPU 114.92s WALL ( 728 calls) h_psi:vnl : 30.15s CPU 30.17s WALL ( 728 calls) add_vuspsi : 15.34s CPU 15.41s WALL ( 728 calls) General routines calbec : 20.69s CPU 20.64s WALL ( 924 calls) fft : 1.18s CPU 1.22s WALL ( 449 calls) ffts : 0.08s CPU 0.08s WALL ( 116 calls) fftw : 127.33s CPU 128.65s WALL ( 401896 calls) interpolate : 0.39s CPU 0.40s WALL ( 116 calls) Parallel routines fft_scatter : 70.19s CPU 71.14s WALL ( 402461 calls) PWSCF : 4m57.99s CPU 5m 7.66s WALL This run was terminated on: 9:41:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=