Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:27 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 100 29 8 7744 1236 182 Max 101 30 9 7750 1269 186 Sum 7239 2137 597 557791 90333 13207 bravais-lattice index = 14 lattice parameter (alat) = 10.7960 a.u. unit-cell volume = 2011.7473 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.796005 celldm(2)= 1.217749 celldm(3)= 1.352879 celldm(4)= -0.093761 celldm(5)= -0.167113 celldm(6)= -0.131910 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.160634 1.207108 0.000000 ) a(3) = ( -0.226084 -0.158051 1.324458 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.133073 0.186579 ) b(2) = ( 0.000000 0.828426 0.098858 ) b(3) = ( 0.000000 0.000000 0.755026 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) V 13.00 50.94150 V( 1.00) N 5.00 14.00670 N( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2516753), wk = 0.0555556 k( 3) = ( 0.0000000 0.2761421 0.0329527), wk = 0.0555556 k( 4) = ( 0.0000000 0.2761421 0.2846280), wk = 0.0555556 k( 5) = ( 0.0000000 0.2761421 -0.2187226), wk = 0.0555556 k( 6) = ( 0.2500000 0.0332683 0.0466447), wk = 0.0555556 k( 7) = ( 0.2500000 0.0332683 0.2983200), wk = 0.0555556 k( 8) = ( 0.2500000 0.0332683 -0.2050306), wk = 0.0555556 k( 9) = ( 0.2500000 0.3094104 0.0795975), wk = 0.0555556 k( 10) = ( 0.2500000 0.3094104 0.3312728), wk = 0.0555556 k( 11) = ( 0.2500000 0.3094104 -0.1720778), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2428738 0.0136920), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2428738 0.2653673), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2428738 -0.2379833), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0665366 -0.0932895), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0665366 0.1583858), wk = 0.0555556 k( 17) = ( -0.5000000 0.2096055 -0.0603367), wk = 0.0555556 k( 18) = ( -0.5000000 0.2096055 0.1913386), wk = 0.0555556 k( 19) = ( -0.5000000 0.2096055 -0.3120120), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 557791 G-vectors FFT dimensions: ( 90, 108, 120) Smooth grid: 90333 G-vectors FFT dimensions: ( 48, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 316, 130) NL pseudopotentials 1.02 Mb ( 158, 424) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 7745) G-vector shells 0.06 Mb ( 7667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 316, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.68 Mb ( 424, 2, 130) Arrays for rho mixing 2.37 Mb ( 19440, 8) Initial potential from superposition of free atoms starting charge 107.99798, renormalised to 108.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 84.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 21.9 secs total energy = -634.20890812 Ry Harris-Foulkes estimate = -637.05188818 Ry estimated scf accuracy < 3.69295398 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.9 total cpu time spent up to now is 37.9 secs total energy = -629.63370505 Ry Harris-Foulkes estimate = -641.31410835 Ry estimated scf accuracy < 52.59254736 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 4.9 total cpu time spent up to now is 53.9 secs total energy = -635.12984892 Ry Harris-Foulkes estimate = -637.72710326 Ry estimated scf accuracy < 10.59941560 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 5.3 total cpu time spent up to now is 69.0 secs total energy = -636.16031447 Ry Harris-Foulkes estimate = -636.43569490 Ry estimated scf accuracy < 1.12680254 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.7 total cpu time spent up to now is 79.3 secs total energy = -636.23366927 Ry Harris-Foulkes estimate = -636.27762332 Ry estimated scf accuracy < 0.30593961 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 1.8 total cpu time spent up to now is 88.9 secs total energy = -636.23564336 Ry Harris-Foulkes estimate = -636.25166362 Ry estimated scf accuracy < 0.09292430 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 4.1 negative rho (up, down): 3.405E-05 0.000E+00 total cpu time spent up to now is 100.1 secs total energy = -636.24240640 Ry Harris-Foulkes estimate = -636.24681606 Ry estimated scf accuracy < 0.01381830 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 4.3 negative rho (up, down): 7.449E-05 0.000E+00 total cpu time spent up to now is 113.6 secs total energy = -636.24507853 Ry Harris-Foulkes estimate = -636.24633469 Ry estimated scf accuracy < 0.00413099 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 2.3 negative rho (up, down): 8.133E-05 0.000E+00 total cpu time spent up to now is 124.5 secs total energy = -636.24558015 Ry Harris-Foulkes estimate = -636.24583635 Ry estimated scf accuracy < 0.00098286 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-07, avg # of iterations = 2.0 negative rho (up, down): 7.806E-05 0.000E+00 total cpu time spent up to now is 135.3 secs total energy = -636.24567403 Ry Harris-Foulkes estimate = -636.24570587 Ry estimated scf accuracy < 0.00007642 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 3.7 negative rho (up, down): 7.790E-05 0.000E+00 total cpu time spent up to now is 148.3 secs total energy = -636.24569252 Ry Harris-Foulkes estimate = -636.24569613 Ry estimated scf accuracy < 0.00000809 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-09, avg # of iterations = 2.4 negative rho (up, down): 7.748E-05 0.000E+00 total cpu time spent up to now is 159.7 secs total energy = -636.24569499 Ry Harris-Foulkes estimate = -636.24569506 Ry estimated scf accuracy < 0.00000139 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.6 negative rho (up, down): 7.748E-05 0.000E+00 total cpu time spent up to now is 171.4 secs total energy = -636.24569516 Ry Harris-Foulkes estimate = -636.24569533 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.0 negative rho (up, down): 7.738E-05 0.000E+00 total cpu time spent up to now is 181.6 secs total energy = -636.24569519 Ry Harris-Foulkes estimate = -636.24569538 Ry estimated scf accuracy < 0.00000084 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.0 negative rho (up, down): 7.729E-05 0.000E+00 total cpu time spent up to now is 191.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11321 PWs) bands (ev): -60.6728 -60.6728 -60.6701 -60.6701 -35.1036 -35.1036 -35.0958 -35.0958 -34.3276 -34.3276 -34.3159 -34.3159 -34.1514 -34.1514 -34.1338 -34.1338 -15.9493 -15.9493 -15.8671 -15.8671 -13.5393 -13.5393 -13.5357 -13.5357 -11.9970 -11.9970 -11.7749 -11.7749 -10.6512 -10.6512 -10.2912 -10.2912 -9.8811 -9.8811 -9.8726 -9.8726 -8.2976 -8.2976 -8.2647 -8.2647 -5.0064 -5.0064 -4.3991 -4.3991 -3.1273 -3.1273 -2.9088 -2.9088 -2.4245 -2.4245 -2.0628 -2.0628 -1.6938 -1.6938 -1.5685 -1.5685 -0.5861 -0.5861 -0.5478 -0.5478 -0.4971 -0.4971 -0.1935 -0.1935 -0.0272 -0.0272 0.1451 0.1451 0.2767 0.2767 0.6189 0.6189 0.7350 0.7350 0.9979 0.9979 1.0539 1.0539 1.0897 1.0897 1.2644 1.2644 1.2820 1.2820 1.5898 1.5898 1.9546 1.9546 2.0139 2.0139 2.0336 2.0336 2.1839 2.1839 2.3433 2.3433 2.4488 2.4488 2.5134 2.5134 2.8420 2.8420 2.9309 2.9309 3.5073 3.5073 4.0489 4.0489 4.9396 4.9396 5.1462 5.1462 5.6826 5.6826 5.7012 5.7012 6.1024 6.1024 6.3323 6.3323 6.6153 6.6153 6.8549 6.8549 7.0324 7.0324 7.0603 7.0603 7.7427 7.7427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2517 ( 11290 PWs) bands (ev): -60.6728 -60.6728 -60.6701 -60.6701 -35.1036 -35.1036 -35.0958 -35.0958 -34.3276 -34.3276 -34.3159 -34.3159 -34.1514 -34.1514 -34.1338 -34.1338 -15.9348 -15.9348 -15.8813 -15.8813 -13.5386 -13.5386 -13.5362 -13.5362 -12.0077 -12.0077 -11.7759 -11.7759 -10.6325 -10.6325 -10.2965 -10.2965 -9.8866 -9.8866 -9.8721 -9.8721 -8.2850 -8.2850 -8.2660 -8.2660 -4.9790 -4.9790 -4.4428 -4.4428 -3.1090 -3.1090 -2.9397 -2.9397 -2.2885 -2.2885 -2.0395 -2.0395 -1.8261 -1.8261 -1.5854 -1.5854 -0.7037 -0.7037 -0.5453 -0.5453 -0.4643 -0.4643 -0.2153 -0.2153 -0.0005 -0.0005 0.1389 0.1389 0.2940 0.2940 0.5688 0.5688 0.6517 0.6517 1.0320 1.0320 1.0909 1.0909 1.1837 1.1837 1.3055 1.3055 1.3564 1.3564 1.5649 1.5649 1.8847 1.8847 2.0007 2.0007 2.0395 2.0395 2.2155 2.2155 2.2653 2.2653 2.4713 2.4713 2.5244 2.5244 2.8152 2.8152 2.9676 2.9676 3.6078 3.6078 4.0246 4.0246 4.9908 4.9908 5.1090 5.1090 5.6525 5.6525 5.6791 5.6791 6.0540 6.0540 6.4218 6.4218 6.6338 6.6338 6.8951 6.8951 7.0023 7.0023 7.1611 7.1611 7.6858 7.6858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2761 0.0330 ( 11286 PWs) bands (ev): -60.6728 -60.6728 -60.6701 -60.6701 -35.1036 -35.1036 -35.0958 -35.0958 -34.3275 -34.3275 -34.3159 -34.3159 -34.1514 -34.1514 -34.1338 -34.1338 -15.9320 -15.9320 -15.8833 -15.8833 -13.5495 -13.5495 -13.5310 -13.5310 -11.9716 -11.9716 -11.7894 -11.7894 -10.6630 -10.6630 -10.3014 -10.3014 -9.8893 -9.8893 -9.8617 -9.8617 -8.2993 -8.2993 -8.2563 -8.2563 -4.9803 -4.9803 -4.4251 -4.4251 -3.1123 -3.1123 -2.9190 -2.9190 -2.3570 -2.3570 -2.0114 -2.0114 -1.7910 -1.7910 -1.5518 -1.5518 -0.7447 -0.7447 -0.4723 -0.4723 -0.2202 -0.2202 -0.0622 -0.0622 0.0667 0.0667 0.1756 0.1756 0.2614 0.2614 0.5000 0.5000 0.7162 0.7162 0.8556 0.8556 0.9271 0.9271 1.0044 1.0044 1.2748 1.2748 1.3302 1.3302 1.5432 1.5432 1.7480 1.7480 2.0132 2.0132 2.0932 2.0932 2.1248 2.1248 2.2955 2.2955 2.4159 2.4159 2.6009 2.6009 2.7414 2.7414 2.9133 2.9133 3.6386 3.6386 3.9886 3.9886 4.9306 4.9306 5.0489 5.0489 5.6682 5.6682 5.7371 5.7371 6.2430 6.2430 6.4452 6.4452 6.6911 6.6911 6.7711 6.7711 6.9977 6.9977 7.1410 7.1410 7.6494 7.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2761 0.2846 ( 11290 PWs) bands (ev): -60.6728 -60.6728 -60.6701 -60.6701 -35.1036 -35.1036 -35.0958 -35.0958 -34.3275 -34.3275 -34.3159 -34.3159 -34.1514 -34.1514 -34.1338 -34.1338 -15.9258 -15.9258 -15.8883 -15.8883 -13.5452 -13.5452 -13.5369 -13.5369 -11.9951 -11.9951 -11.7746 -11.7746 -10.6460 -10.6460 -10.3055 -10.3055 -9.8981 -9.8981 -9.8572 -9.8572 -8.2927 -8.2927 -8.2561 -8.2561 -4.9465 -4.9465 -4.4402 -4.4402 -3.1481 -3.1481 -2.9259 -2.9259 -2.4075 -2.4075 -2.0198 -2.0198 -1.7140 -1.7140 -1.5756 -1.5756 -0.6786 -0.6786 -0.3886 -0.3886 -0.2890 -0.2890 -0.1259 -0.1259 0.0884 0.0884 0.1261 0.1261 0.2864 0.2864 0.5842 0.5842 0.6317 0.6317 0.7876 0.7876 0.8647 0.8647 1.1706 1.1706 1.2146 1.2146 1.3132 1.3132 1.5043 1.5043 1.7518 1.7518 1.9146 1.9146 2.0914 2.0914 2.1718 2.1718 2.2906 2.2906 2.4325 2.4325 2.6198 2.6198 2.7798 2.7798 2.9175 2.9175 3.7950 3.7950 3.9535 3.9535 4.9641 4.9641 5.0677 5.0677 5.6341 5.6341 5.7152 5.7152 6.1440 6.1440 6.5403 6.5403 6.6046 6.6046 6.8131 6.8131 7.0913 7.0913 7.1675 7.1675 7.6535 7.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2761-0.2187 ( 11288 PWs) bands (ev): -60.6728 -60.6728 -60.6701 -60.6701 -35.1036 -35.1036 -35.0958 -35.0958 -34.3275 -34.3275 -34.3159 -34.3159 -34.1514 -34.1514 -34.1338 -34.1338 -15.9168 -15.9168 -15.8976 -15.8976 -13.5458 -13.5458 -13.5356 -13.5356 -11.9877 -11.9877 -11.7833 -11.7833 -10.6466 -10.6466 -10.3043 -10.3043 -9.8982 -9.8982 -9.8576 -9.8576 -8.2885 -8.2885 -8.2580 -8.2580 -4.9502 -4.9502 -4.4532 -4.4532 -3.1217 -3.1217 -2.9370 -2.9370 -2.3295 -2.3295 -1.9705 -1.9705 -1.8647 -1.8647 -1.5486 -1.5486 -0.7326 -0.7326 -0.4681 -0.4681 -0.2688 -0.2688 -0.1037 -0.1037 0.1216 0.1216 0.2149 0.2149 0.2944 0.2944 0.5004 0.5004 0.6465 0.6465 0.7763 0.7763 0.8630 0.8630 1.1888 1.1888 1.2512 1.2512 1.3331 1.3331 1.6523 1.6523 1.6884 1.6884 1.9112 1.9112 2.0490 2.0490 2.1536 2.1536 2.2785 2.2785 2.3465 2.3465 2.5538 2.5538 2.8637 2.8637 2.9377 2.9377 3.7243 3.7243 4.0310 4.0310 4.9759 4.9759 5.0625 5.0625 5.6412 5.6412 5.6867 5.6867 6.1770 6.1770 6.5285 6.5285 6.6525 6.6525 6.7740 6.7740 7.1068 7.1068 7.1414 7.1414 7.6092 7.6092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0333 0.0466 ( 11305 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9380 -15.9380 -15.8605 -15.8605 -13.5691 -13.5691 -13.5515 -13.5515 -11.9598 -11.9598 -11.7712 -11.7712 -10.6601 -10.6601 -10.2709 -10.2709 -9.9296 -9.9296 -9.8801 -9.8801 -8.2848 -8.2848 -8.2749 -8.2749 -4.9755 -4.9755 -4.3992 -4.3992 -3.1136 -3.1136 -2.9173 -2.9173 -2.3596 -2.3596 -2.1652 -2.1652 -1.6834 -1.6834 -1.6079 -1.6079 -0.7829 -0.7829 -0.5346 -0.5346 -0.2169 -0.2169 -0.1127 -0.1127 -0.0213 -0.0213 0.1637 0.1637 0.4736 0.4736 0.5888 0.5888 0.7018 0.7018 0.7869 0.7869 0.9975 0.9975 1.1659 1.1659 1.2068 1.2068 1.4700 1.4700 1.5220 1.5220 1.8999 1.8999 1.9978 1.9978 2.1832 2.1832 2.2407 2.2407 2.3316 2.3316 2.4173 2.4173 2.5500 2.5500 2.7225 2.7225 2.8509 2.8509 3.5070 3.5070 4.1063 4.1063 4.8968 4.8968 5.0931 5.0931 5.6358 5.6358 5.7012 5.7012 6.0499 6.0499 6.3611 6.3611 6.5911 6.5911 6.8013 6.8013 7.0256 7.0256 7.0652 7.0652 7.6962 7.6962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0333 0.2983 ( 11300 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9238 -15.9238 -15.8743 -15.8743 -13.5658 -13.5658 -13.5545 -13.5545 -11.9669 -11.9669 -11.7745 -11.7745 -10.6485 -10.6485 -10.2737 -10.2737 -9.9283 -9.9283 -9.8821 -9.8821 -8.2782 -8.2782 -8.2712 -8.2712 -4.9789 -4.9789 -4.3941 -4.3941 -3.1194 -3.1194 -2.9386 -2.9386 -2.2434 -2.2434 -2.1185 -2.1185 -1.8581 -1.8581 -1.6428 -1.6428 -0.7300 -0.7300 -0.4901 -0.4901 -0.2311 -0.2311 -0.1171 -0.1171 0.0148 0.0148 0.1050 0.1050 0.4022 0.4022 0.5239 0.5239 0.6733 0.6733 0.8542 0.8542 0.9672 0.9672 1.1721 1.1721 1.2664 1.2664 1.4584 1.4584 1.5862 1.5862 1.8632 1.8632 1.9614 1.9614 2.1451 2.1451 2.2222 2.2222 2.3473 2.3473 2.4308 2.4308 2.6420 2.6420 2.7045 2.7045 2.8486 2.8486 3.6067 3.6067 4.0714 4.0714 4.9161 4.9161 5.0912 5.0912 5.6328 5.6328 5.7177 5.7177 6.0232 6.0232 6.3817 6.3817 6.6102 6.6102 6.7812 6.7812 7.1051 7.1051 7.1981 7.1981 7.6268 7.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0333-0.2050 ( 11304 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9261 -15.9261 -15.8723 -15.8723 -13.5644 -13.5644 -13.5560 -13.5560 -11.9615 -11.9615 -11.7730 -11.7730 -10.6593 -10.6593 -10.2712 -10.2712 -9.9327 -9.9327 -9.8788 -9.8788 -8.2833 -8.2833 -8.2665 -8.2665 -4.9794 -4.9794 -4.3910 -4.3910 -3.0971 -3.0971 -2.9281 -2.9281 -2.2991 -2.2991 -2.1279 -2.1279 -1.7893 -1.7893 -1.6335 -1.6335 -0.8029 -0.8029 -0.5781 -0.5781 -0.2639 -0.2639 -0.0434 -0.0434 0.0310 0.0310 0.1913 0.1913 0.4101 0.4101 0.5020 0.5020 0.7608 0.7608 0.8642 0.8642 0.9579 0.9579 1.1181 1.1181 1.2288 1.2288 1.5091 1.5091 1.5452 1.5452 1.8888 1.8888 1.9733 1.9733 2.1420 2.1420 2.2256 2.2256 2.2965 2.2965 2.4299 2.4299 2.5926 2.5926 2.7194 2.7194 2.8418 2.8418 3.5811 3.5811 4.0609 4.0609 4.8836 4.8836 5.1275 5.1275 5.6628 5.6628 5.7339 5.7339 6.0298 6.0298 6.4054 6.4054 6.6357 6.6357 6.8085 6.8085 7.0838 7.0838 7.1787 7.1787 7.7154 7.7155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3094 0.0796 ( 11274 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9207 -15.9207 -15.8768 -15.8768 -13.5749 -13.5749 -13.5486 -13.5486 -11.9402 -11.9402 -11.7837 -11.7837 -10.6739 -10.6739 -10.2783 -10.2783 -9.9094 -9.9094 -9.8971 -9.8971 -8.2981 -8.2981 -8.2552 -8.2552 -4.9666 -4.9666 -4.4030 -4.4030 -3.1010 -3.1010 -2.9230 -2.9230 -2.2900 -2.2900 -2.0953 -2.0953 -1.7647 -1.7647 -1.5898 -1.5898 -0.6419 -0.6419 -0.5064 -0.5064 -0.2194 -0.2194 -0.0855 -0.0855 0.0660 0.0660 0.1503 0.1503 0.2391 0.2391 0.4808 0.4808 0.6733 0.6733 0.8041 0.8041 0.9962 0.9962 1.1297 1.1297 1.2451 1.2451 1.4807 1.4807 1.5065 1.5065 1.8310 1.8310 1.9188 1.9188 2.0383 2.0383 2.2082 2.2082 2.3638 2.3638 2.4120 2.4120 2.6422 2.6422 2.6776 2.6776 2.8477 2.8477 3.6376 3.6376 4.0330 4.0330 4.9140 4.9140 5.0071 5.0071 5.6415 5.6415 5.7099 5.7099 6.1815 6.1815 6.4325 6.4325 6.6521 6.6521 6.7909 6.7909 6.9340 6.9340 7.1057 7.1057 7.6177 7.6177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3094 0.3313 ( 11297 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9157 -15.9157 -15.8807 -15.8807 -13.5675 -13.5675 -13.5575 -13.5575 -11.9622 -11.9622 -11.7688 -11.7688 -10.6651 -10.6651 -10.2797 -10.2797 -9.9083 -9.9083 -9.8986 -9.8986 -8.2882 -8.2882 -8.2592 -8.2592 -4.9300 -4.9300 -4.4247 -4.4247 -3.1275 -3.1275 -2.9269 -2.9269 -2.3757 -2.3757 -2.0524 -2.0524 -1.7256 -1.7256 -1.5871 -1.5871 -0.6353 -0.6353 -0.4278 -0.4278 -0.2558 -0.2558 -0.0876 -0.0876 0.0513 0.0513 0.1512 0.1512 0.1990 0.1990 0.5930 0.5930 0.6877 0.6877 0.7351 0.7351 0.9691 0.9691 1.1040 1.1040 1.2171 1.2171 1.3941 1.3941 1.5324 1.5324 1.6855 1.6855 1.9970 1.9970 2.1103 2.1103 2.1441 2.1441 2.3881 2.3881 2.4265 2.4265 2.6332 2.6332 2.7345 2.7345 2.8286 2.8286 3.8149 3.8149 3.9908 3.9908 4.9439 4.9439 5.0213 5.0213 5.6292 5.6292 5.6942 5.6942 6.1069 6.1069 6.4554 6.4554 6.6050 6.6050 6.8003 6.8003 7.0610 7.0610 7.1887 7.1887 7.6287 7.6287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3094-0.1721 ( 11292 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9067 -15.9067 -15.8904 -15.8904 -13.5705 -13.5705 -13.5536 -13.5536 -11.9477 -11.9477 -11.7787 -11.7787 -10.6726 -10.6726 -10.2804 -10.2804 -9.9129 -9.9129 -9.8934 -9.8934 -8.2930 -8.2930 -8.2531 -8.2531 -4.9728 -4.9728 -4.3678 -4.3678 -3.1234 -3.1234 -2.9199 -2.9199 -2.3721 -2.3721 -1.9575 -1.9575 -1.8252 -1.8252 -1.6442 -1.6442 -0.6500 -0.6500 -0.4621 -0.4621 -0.2364 -0.2364 -0.0453 -0.0453 0.0874 0.0874 0.1508 0.1508 0.3016 0.3016 0.4956 0.4956 0.7063 0.7063 0.8585 0.8585 0.9667 0.9667 1.0760 1.0760 1.1058 1.1058 1.4187 1.4187 1.5606 1.5606 1.6631 1.6631 1.8817 1.8817 2.1143 2.1143 2.1987 2.1987 2.2698 2.2698 2.4865 2.4865 2.6568 2.6568 2.7636 2.7636 2.7944 2.7944 3.7162 3.7162 4.0439 4.0439 4.9447 4.9447 5.0538 5.0538 5.6707 5.6707 5.7278 5.7278 6.1487 6.1487 6.4700 6.4700 6.6919 6.6919 6.7727 6.7727 7.0349 7.0349 7.1349 7.1349 7.6755 7.6755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2429 0.0137 ( 11310 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9240 -15.9240 -15.8742 -15.8742 -13.5660 -13.5660 -13.5509 -13.5509 -11.9616 -11.9616 -11.7756 -11.7756 -10.6706 -10.6706 -10.2761 -10.2761 -9.9270 -9.9270 -9.8752 -9.8752 -8.2969 -8.2969 -8.2580 -8.2580 -5.0009 -5.0009 -4.3586 -4.3586 -3.1066 -3.1066 -2.9234 -2.9234 -2.3133 -2.3133 -2.0290 -2.0290 -1.7926 -1.7926 -1.6177 -1.6177 -0.5913 -0.5913 -0.5235 -0.5235 -0.2749 -0.2749 -0.0860 -0.0860 0.0331 0.0331 0.1839 0.1839 0.3443 0.3443 0.4946 0.4946 0.7040 0.7040 0.7843 0.7843 0.9363 0.9363 1.0911 1.0911 1.2485 1.2485 1.4568 1.4568 1.5322 1.5322 1.6826 1.6826 1.9803 1.9803 2.0956 2.0956 2.1235 2.1235 2.3376 2.3376 2.4128 2.4128 2.5874 2.5874 2.7572 2.7572 2.9540 2.9540 3.7014 3.7014 4.0413 4.0413 4.8687 4.8687 4.9781 4.9781 5.6721 5.6721 5.6889 5.6889 6.1404 6.1404 6.4157 6.4157 6.6680 6.6680 6.8696 6.8696 6.9622 6.9622 7.0063 7.0063 7.6418 7.6418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2429 0.2654 ( 11327 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9075 -15.9075 -15.8900 -15.8900 -13.5622 -13.5622 -13.5550 -13.5550 -11.9794 -11.9794 -11.7660 -11.7660 -10.6588 -10.6588 -10.2808 -10.2808 -9.9290 -9.9290 -9.8735 -9.8735 -8.2912 -8.2912 -8.2563 -8.2563 -4.9621 -4.9621 -4.4062 -4.4062 -3.0924 -3.0924 -2.9402 -2.9402 -2.2660 -2.2660 -2.0765 -2.0765 -1.8421 -1.8421 -1.5301 -1.5301 -0.6657 -0.6657 -0.5466 -0.5466 -0.2371 -0.2371 -0.0741 -0.0741 -0.0015 -0.0015 0.1406 0.1406 0.3612 0.3612 0.5484 0.5484 0.6920 0.6920 0.7517 0.7517 0.9464 0.9464 1.1618 1.1618 1.2434 1.2434 1.4144 1.4144 1.5228 1.5228 1.6715 1.6715 1.9838 1.9838 2.0641 2.0641 2.1679 2.1679 2.3008 2.3008 2.4244 2.4244 2.5725 2.5725 2.8291 2.8291 2.8795 2.8795 3.7477 3.7477 4.0748 4.0748 4.9169 4.9169 5.0121 5.0121 5.6624 5.6624 5.6749 5.6749 6.0923 6.0923 6.4421 6.4421 6.6228 6.6228 6.8588 6.8588 7.0404 7.0404 7.1137 7.1137 7.6217 7.6217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2429-0.2380 ( 11291 PWs) bands (ev): -60.6727 -60.6727 -60.6702 -60.6702 -35.1029 -35.1029 -35.0965 -35.0965 -34.3269 -34.3269 -34.3166 -34.3166 -34.1501 -34.1501 -34.1349 -34.1349 -15.9188 -15.9188 -15.8787 -15.8787 -13.5635 -13.5635 -13.5544 -13.5544 -11.9791 -11.9791 -11.7588 -11.7588 -10.6677 -10.6677 -10.2799 -10.2799 -9.9356 -9.9356 -9.8674 -9.8674 -8.3007 -8.3007 -8.2494 -8.2494 -4.9669 -4.9669 -4.3748 -4.3748 -3.1074 -3.1074 -2.9159 -2.9159 -2.4080 -2.4080 -2.0651 -2.0651 -1.6876 -1.6876 -1.5645 -1.5645 -0.6920 -0.6920 -0.5957 -0.5957 -0.2044 -0.2044 -0.1094 -0.1094 0.0273 0.0273 0.2154 0.2154 0.3425 0.3425 0.6017 0.6017 0.7568 0.7568 0.7997 0.7997 0.9582 0.9582 1.0887 1.0887 1.1570 1.1570 1.4075 1.4075 1.5555 1.5555 1.5923 1.5923 1.9773 1.9773 2.0226 2.0226 2.0894 2.0894 2.2694 2.2694 2.5041 2.5041 2.6845 2.6845 2.7614 2.7614 2.8884 2.8884 3.7888 3.7888 3.9923 3.9923 4.8888 4.8888 5.0347 5.0347 5.6931 5.6931 5.7113 5.7113 6.0602 6.0602 6.4984 6.4984 6.6469 6.6469 6.8998 6.8998 7.0336 7.0336 7.0797 7.0797 7.7500 7.7500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0665-0.0933 ( 11298 PWs) bands (ev): -60.6726 -60.6726 -60.6704 -60.6704 -35.1020 -35.1020 -35.0975 -35.0975 -34.3262 -34.3262 -34.3175 -34.3175 -34.1487 -34.1487 -34.1363 -34.1363 -15.9265 -15.9265 -15.8538 -15.8538 -13.5984 -13.5984 -13.5675 -13.5675 -11.9192 -11.9192 -11.7709 -11.7709 -10.6686 -10.6686 -10.2496 -10.2496 -9.9599 -9.9599 -9.9073 -9.9073 -8.2888 -8.2888 -8.2680 -8.2680 -4.9458 -4.9458 -4.4041 -4.4041 -3.0990 -3.0990 -2.9239 -2.9239 -2.2859 -2.2859 -2.2085 -2.2085 -1.7986 -1.7986 -1.6427 -1.6427 -0.5905 -0.5905 -0.4890 -0.4890 -0.3691 -0.3691 0.0084 0.0084 0.1373 0.1373 0.2653 0.2653 0.3356 0.3356 0.5630 0.5630 0.6948 0.6948 0.7260 0.7260 0.9854 0.9854 1.0719 1.0719 1.3010 1.3010 1.4698 1.4698 1.5634 1.5634 1.8259 1.8259 1.9991 1.9991 2.0078 2.0078 2.2915 2.2915 2.3424 2.3424 2.5660 2.5660 2.6482 2.6482 2.7142 2.7142 2.8116 2.8116 3.4905 3.4905 4.1638 4.1638 4.8483 4.8483 5.0271 5.0271 5.5936 5.5936 5.6631 5.6631 6.0118 6.0118 6.4442 6.4442 6.5355 6.5355 6.6828 6.6828 7.0340 7.0340 7.0918 7.0918 7.6124 7.6124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0665 0.1584 ( 11307 PWs) bands (ev): -60.6726 -60.6726 -60.6704 -60.6704 -35.1020 -35.1020 -35.0975 -35.0975 -34.3262 -34.3262 -34.3175 -34.3175 -34.1487 -34.1487 -34.1363 -34.1363 -15.9151 -15.9151 -15.8652 -15.8652 -13.5911 -13.5911 -13.5745 -13.5745 -11.9168 -11.9168 -11.7742 -11.7742 -10.6771 -10.6771 -10.2481 -10.2481 -9.9569 -9.9569 -9.9065 -9.9065 -8.2789 -8.2789 -8.2690 -8.2690 -4.9815 -4.9815 -4.3430 -4.3430 -3.1056 -3.1056 -2.9255 -2.9255 -2.2304 -2.2304 -2.2053 -2.2053 -1.8168 -1.8168 -1.7785 -1.7785 -0.5330 -0.5330 -0.4068 -0.4068 -0.3140 -0.3140 0.0530 0.0530 0.1500 0.1500 0.1940 0.1940 0.3128 0.3128 0.4896 0.4896 0.6224 0.6224 0.6851 0.6851 0.9611 0.9611 1.0326 1.0326 1.3536 1.3536 1.4302 1.4302 1.5616 1.5616 1.8632 1.8632 1.9567 1.9567 2.1254 2.1254 2.2521 2.2521 2.3501 2.3501 2.5496 2.5496 2.6783 2.6783 2.7367 2.7367 2.7648 2.7648 3.5357 3.5357 4.1150 4.1150 4.8273 4.8273 5.0888 5.0888 5.6790 5.6790 5.6861 5.6861 6.0169 6.0169 6.4394 6.4394 6.5748 6.5748 6.6500 6.6500 7.1935 7.1935 7.2120 7.2120 7.6511 7.6511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2096-0.0603 ( 11281 PWs) bands (ev): -60.6726 -60.6726 -60.6704 -60.6704 -35.1020 -35.1020 -35.0975 -35.0975 -34.3262 -34.3262 -34.3174 -34.3174 -34.1487 -34.1487 -34.1363 -34.1363 -15.9126 -15.9126 -15.8676 -15.8676 -13.5904 -13.5904 -13.5696 -13.5696 -11.9291 -11.9291 -11.7700 -11.7700 -10.6819 -10.6819 -10.2536 -10.2536 -9.9424 -9.9424 -9.9152 -9.9152 -8.2916 -8.2916 -8.2612 -8.2612 -4.9814 -4.9814 -4.3444 -4.3444 -3.0951 -3.0951 -2.9316 -2.9316 -2.2385 -2.2385 -2.0834 -2.0834 -1.8011 -1.8011 -1.6480 -1.6480 -0.5649 -0.5649 -0.5347 -0.5347 -0.2555 -0.2555 -0.1027 -0.1027 0.0745 0.0745 0.1651 0.1651 0.3269 0.3269 0.5282 0.5282 0.6791 0.6791 0.8347 0.8347 0.9374 0.9374 1.1804 1.1804 1.2302 1.2302 1.3939 1.3939 1.4723 1.4723 1.7572 1.7572 1.8759 1.8759 2.1552 2.1552 2.3060 2.3060 2.3534 2.3534 2.4327 2.4327 2.5923 2.5923 2.6842 2.6842 2.8962 2.8962 3.7145 3.7145 4.0687 4.0687 4.8415 4.8415 4.9293 4.9293 5.6455 5.6455 5.6729 5.6729 6.0953 6.0953 6.4316 6.4316 6.6208 6.6208 6.7997 6.7997 6.8973 6.8973 7.0571 7.0571 7.6085 7.6085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2096 0.1913 ( 11312 PWs) bands (ev): -60.6726 -60.6726 -60.6704 -60.6704 -35.1020 -35.1020 -35.0975 -35.0975 -34.3262 -34.3262 -34.3174 -34.3174 -34.1487 -34.1487 -34.1363 -34.1363 -15.9086 -15.9086 -15.8710 -15.8710 -13.5832 -13.5832 -13.5776 -13.5776 -11.9448 -11.9448 -11.7523 -11.7523 -10.6893 -10.6893 -10.2526 -10.2526 -9.9523 -9.9523 -9.9031 -9.9031 -8.2937 -8.2937 -8.2551 -8.2551 -4.9506 -4.9506 -4.3568 -4.3568 -3.0877 -3.0877 -2.9210 -2.9210 -2.3598 -2.3598 -2.1234 -2.1234 -1.7347 -1.7347 -1.5204 -1.5204 -0.7056 -0.7056 -0.5794 -0.5794 -0.2115 -0.2115 -0.1219 -0.1219 0.0707 0.0707 0.2536 0.2536 0.3281 0.3281 0.5891 0.5891 0.7371 0.7371 0.8202 0.8202 0.9818 0.9818 1.0706 1.0706 1.3176 1.3176 1.3944 1.3944 1.4808 1.4808 1.6029 1.6029 1.7559 1.7559 2.1413 2.1413 2.2873 2.2873 2.3154 2.3154 2.4894 2.4894 2.6009 2.6009 2.7521 2.7521 2.8429 2.8429 3.8141 3.8141 3.9997 3.9997 4.8535 4.8535 5.0085 5.0085 5.6684 5.6684 5.6931 5.6931 6.0598 6.0598 6.4651 6.4651 6.6679 6.6679 6.7089 6.7089 7.0678 7.0678 7.1493 7.1493 7.7117 7.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2096-0.3120 ( 11314 PWs) bands (ev): -60.6726 -60.6726 -60.6704 -60.6704 -35.1020 -35.1020 -35.0975 -35.0975 -34.3262 -34.3262 -34.3174 -34.3174 -34.1487 -34.1487 -34.1363 -34.1363 -15.8973 -15.8973 -15.8827 -15.8827 -13.5876 -13.5876 -13.5724 -13.5724 -11.9380 -11.9380 -11.7611 -11.7611 -10.6879 -10.6879 -10.2534 -10.2534 -9.9442 -9.9442 -9.9109 -9.9109 -8.2972 -8.2972 -8.2496 -8.2496 -4.9825 -4.9825 -4.3198 -4.3198 -3.0940 -3.0940 -2.9283 -2.9283 -2.3117 -2.3117 -2.0780 -2.0780 -1.7912 -1.7912 -1.6071 -1.6071 -0.6576 -0.6576 -0.5242 -0.5242 -0.2698 -0.2698 -0.0998 -0.0998 0.1537 0.1537 0.2574 0.2574 0.3213 0.3213 0.5196 0.5196 0.7036 0.7036 0.7822 0.7822 1.0168 1.0168 1.1085 1.1085 1.2743 1.2743 1.3015 1.3015 1.4414 1.4414 1.7277 1.7277 1.9050 1.9050 1.9514 1.9514 2.3273 2.3273 2.3645 2.3645 2.4638 2.4638 2.6271 2.6271 2.7105 2.7105 2.8711 2.8711 3.7027 3.7027 4.0879 4.0879 4.8792 4.8792 5.0041 5.0041 5.6821 5.6821 5.7272 5.7272 6.0757 6.0757 6.4410 6.4410 6.6331 6.6331 6.7939 6.7939 7.0144 7.0144 7.1024 7.1024 7.6822 7.6822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5005 ev ! total energy = -636.24569528 Ry Harris-Foulkes estimate = -636.24569528 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -421.57497012 Ry hartree contribution = 248.04347536 Ry xc contribution = -138.40605637 Ry ewald contribution = -324.30814416 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file VS2N3Cl2.save init_run : 5.04s CPU 5.38s WALL ( 1 calls) electrons : 173.78s CPU 181.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 3.49s WALL ( 1 calls) potinit : 0.26s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 140.33s CPU 141.84s WALL ( 15 calls) sum_band : 26.87s CPU 29.95s WALL ( 15 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 16 calls) v_h : 0.03s CPU 0.03s WALL ( 16 calls) v_xc : 0.27s CPU 0.28s WALL ( 16 calls) newd : 6.24s CPU 9.56s WALL ( 16 calls) mix_rho : 0.19s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.34s WALL ( 589 calls) cegterg : 135.19s CPU 136.40s WALL ( 285 calls) Called by sum_band: sum_band:bec : 3.80s CPU 3.80s WALL ( 285 calls) addusdens : 5.10s CPU 7.92s WALL ( 15 calls) Called by *egterg: h_psi : 81.83s CPU 83.00s WALL ( 1178 calls) s_psi : 10.98s CPU 11.06s WALL ( 1178 calls) g_psi : 0.12s CPU 0.11s WALL ( 874 calls) cdiaghg : 30.88s CPU 31.05s WALL ( 1159 calls) cegterg:over : 5.72s CPU 5.68s WALL ( 874 calls) cegterg:upda : 3.75s CPU 3.69s WALL ( 874 calls) cegterg:last : 1.55s CPU 1.53s WALL ( 285 calls) cdiaghg:chol : 1.42s CPU 1.45s WALL ( 1159 calls) cdiaghg:inve : 1.02s CPU 1.05s WALL ( 1159 calls) cdiaghg:para : 2.19s CPU 2.20s WALL ( 2318 calls) Called by h_psi: h_psi:vloc : 62.56s CPU 63.77s WALL ( 1178 calls) h_psi:vnl : 19.01s CPU 19.00s WALL ( 1178 calls) add_vuspsi : 10.02s CPU 9.95s WALL ( 1178 calls) General routines calbec : 12.46s CPU 12.54s WALL ( 1463 calls) fft : 0.70s CPU 0.75s WALL ( 480 calls) ffts : 0.04s CPU 0.04s WALL ( 124 calls) fftw : 69.21s CPU 70.49s WALL ( 455956 calls) interpolate : 0.23s CPU 0.23s WALL ( 124 calls) Parallel routines fft_scatter : 47.44s CPU 48.69s WALL ( 456560 calls) PWSCF : 3m 7.34s CPU 3m19.11s WALL This run was terminated on: 6:31:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=