Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:55:12 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 35 10 3674 1538 242 Max 64 36 11 3679 1567 249 Sum 2281 1283 373 132331 55885 8803 bravais-lattice index = 14 lattice parameter (alat) = 8.0975 a.u. unit-cell volume = 1324.7242 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.097476 celldm(2)= 1.354796 celldm(3)= 2.013046 celldm(4)= 0.324991 celldm(5)= 0.227195 celldm(6)= 0.179987 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.243846 1.332671 0.000000 ) a(3) = ( 0.457354 0.581398 1.872206 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.182975 -0.187465 ) b(2) = ( 0.000000 0.750373 -0.233022 ) b(3) = ( 0.000000 0.000000 0.534129 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1780431), wk = 0.0277778 k( 3) = ( 0.0000000 0.1875932 -0.0582555), wk = 0.0277778 k( 4) = ( 0.0000000 0.1875932 0.1197876), wk = 0.0277778 k( 5) = ( 0.0000000 0.1875932 -0.2362986), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3751865 0.1165110), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3751865 0.2945540), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0304959 -0.0312442), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0304959 0.1467989), wk = 0.0277778 k( 10) = ( 0.1666667 -0.0304959 -0.2092872), wk = 0.0277778 k( 11) = ( 0.1666667 0.1570974 -0.0894996), wk = 0.0277778 k( 12) = ( 0.1666667 0.1570974 0.0885434), wk = 0.0277778 k( 13) = ( 0.1666667 0.1570974 -0.2675427), wk = 0.0277778 k( 14) = ( 0.1666667 -0.4056823 0.0852668), wk = 0.0277778 k( 15) = ( 0.1666667 -0.4056823 0.2633099), wk = 0.0277778 k( 16) = ( 0.1666667 -0.4056823 -0.0927763), wk = 0.0277778 k( 17) = ( 0.1666667 -0.2180891 0.0270113), wk = 0.0277778 k( 18) = ( 0.1666667 -0.2180891 0.2050544), wk = 0.0277778 k( 19) = ( 0.1666667 -0.2180891 -0.1510317), wk = 0.0277778 k( 20) = ( 0.3333333 -0.0609917 -0.0624883), wk = 0.0277778 k( 21) = ( 0.3333333 -0.0609917 0.1155547), wk = 0.0277778 k( 22) = ( 0.3333333 -0.0609917 -0.2405314), wk = 0.0277778 k( 23) = ( 0.3333333 0.1266015 -0.1207438), wk = 0.0277778 k( 24) = ( 0.3333333 0.1266015 0.0572993), wk = 0.0277778 k( 25) = ( 0.3333333 0.1266015 -0.2987869), wk = 0.0277778 k( 26) = ( 0.3333333 -0.4361782 0.0540226), wk = 0.0277778 k( 27) = ( 0.3333333 -0.4361782 0.2320657), wk = 0.0277778 k( 28) = ( 0.3333333 -0.4361782 -0.1240204), wk = 0.0277778 k( 29) = ( 0.3333333 -0.2485849 -0.0042328), wk = 0.0277778 k( 30) = ( 0.3333333 -0.2485849 0.1738102), wk = 0.0277778 k( 31) = ( 0.3333333 -0.2485849 -0.1822759), wk = 0.0277778 k( 32) = ( -0.5000000 0.0914876 0.0937325), wk = 0.0138889 k( 33) = ( -0.5000000 0.0914876 0.2717755), wk = 0.0277778 k( 34) = ( -0.5000000 0.2790808 0.0354770), wk = 0.0277778 k( 35) = ( -0.5000000 0.2790808 0.2135201), wk = 0.0277778 k( 36) = ( -0.5000000 0.2790808 -0.1425661), wk = 0.0277778 k( 37) = ( -0.5000000 -0.2836989 0.2102434), wk = 0.0138889 k( 38) = ( -0.5000000 -0.2836989 0.3882865), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0277778 k( 10) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0277778 k( 11) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0277778 k( 13) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0277778 k( 17) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0277778 k( 19) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0277778 k( 20) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0277778 k( 22) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0277778 k( 23) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0277778 k( 24) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0277778 k( 25) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0277778 k( 28) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0277778 k( 29) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0277778 k( 31) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0277778 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 33) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 34) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 36) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 38) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 132331 G-vectors FFT dimensions: ( 48, 64, 96) Smooth grid: 55885 G-vectors FFT dimensions: ( 36, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 420, 70) NL pseudopotentials 0.64 Mb ( 210, 200) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3675) G-vector shells 0.03 Mb ( 3623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 420, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.43 Mb ( 200, 2, 70) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 57.99963, renormalised to 58.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 13.6 secs total energy = -195.89652393 Ry Harris-Foulkes estimate = -197.19528830 Ry estimated scf accuracy < 2.18662757 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 3.4 total cpu time spent up to now is 22.0 secs total energy = -196.31185866 Ry Harris-Foulkes estimate = -196.54520145 Ry estimated scf accuracy < 0.40159139 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-04, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs total energy = -196.40257864 Ry Harris-Foulkes estimate = -196.42417353 Ry estimated scf accuracy < 0.04113009 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 4.3 total cpu time spent up to now is 37.9 secs total energy = -196.41226073 Ry Harris-Foulkes estimate = -196.41620234 Ry estimated scf accuracy < 0.00807695 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 4.9 total cpu time spent up to now is 46.3 secs total energy = -196.41399248 Ry Harris-Foulkes estimate = -196.41410850 Ry estimated scf accuracy < 0.00024609 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 4.2 total cpu time spent up to now is 55.0 secs total energy = -196.41406699 Ry Harris-Foulkes estimate = -196.41408576 Ry estimated scf accuracy < 0.00004674 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -196.41407620 Ry Harris-Foulkes estimate = -196.41407595 Ry estimated scf accuracy < 0.00000054 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 69.2 secs total energy = -196.41407639 Ry Harris-Foulkes estimate = -196.41407639 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6983 PWs) bands (ev): -19.3690 -19.3690 -19.2848 -19.2848 -15.2304 -15.2304 -12.7084 -12.7084 -12.4174 -12.4174 -11.1557 -11.1557 -10.9480 -10.9480 -9.9712 -9.9712 -9.2999 -9.2999 -8.3782 -8.3782 -8.3222 -8.3222 -8.1990 -8.1990 -7.7168 -7.7168 -7.5238 -7.5238 -6.7952 -6.7952 -5.1171 -5.1171 -4.7124 -4.7124 -4.3483 -4.3483 -3.3982 -3.3982 -2.5999 -2.5999 -2.4961 -2.4961 -0.7059 -0.7059 -0.1661 -0.1661 0.2362 0.2362 0.5742 0.5742 0.6919 0.6919 0.9544 0.9544 1.0529 1.0529 1.2022 1.2022 4.6584 4.6584 4.9302 4.9302 6.9001 6.9001 8.3691 8.3691 8.5798 8.5798 8.8779 8.8779 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 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 0.1780 ( 6983 PWs) bands (ev): -19.3486 -19.3486 -19.3063 -19.3063 -15.2245 -15.2245 -12.7094 -12.7094 -12.4391 -12.4391 -11.1158 -11.1158 -10.9582 -10.9582 -9.9594 -9.9594 -9.3392 -9.3392 -8.4319 -8.4319 -8.2958 -8.2958 -8.1917 -8.1917 -7.6978 -7.6978 -7.5014 -7.5014 -6.7760 -6.7760 -5.1396 -5.1396 -4.7138 -4.7138 -4.3475 -4.3475 -3.4155 -3.4155 -2.6146 -2.6146 -2.4874 -2.4874 -0.6759 -0.6759 -0.1269 -0.1269 0.2221 0.2221 0.5447 0.5447 0.6908 0.6908 0.9920 0.9920 1.0122 1.0122 1.2130 1.2130 4.6673 4.6673 4.9272 4.9272 7.0929 7.0929 7.8276 7.8276 8.3581 8.3581 8.6199 8.6199 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 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 0.1876-0.0583 ( 6995 PWs) bands (ev): -19.3628 -19.3628 -19.2881 -19.2881 -15.2150 -15.2150 -12.7757 -12.7757 -12.4133 -12.4133 -11.1499 -11.1499 -11.0264 -11.0264 -9.9410 -9.9410 -9.2963 -9.2963 -8.3491 -8.3491 -8.2670 -8.2670 -8.1930 -8.1930 -7.6261 -7.6261 -7.5130 -7.5130 -6.7586 -6.7586 -5.0532 -5.0532 -4.7658 -4.7658 -4.4238 -4.4238 -3.3960 -3.3960 -2.6602 -2.6602 -2.5426 -2.5426 -0.6547 -0.6547 -0.1333 -0.1333 0.1142 0.1142 0.4195 0.4195 0.8157 0.8157 0.9899 0.9899 1.0605 1.0605 1.1931 1.1931 4.6500 4.6500 4.9375 4.9375 7.3096 7.3096 8.1411 8.1411 8.5714 8.5714 8.7407 8.7407 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 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 0.1876 0.1198 ( 6982 PWs) bands (ev): -19.3491 -19.3491 -19.3024 -19.3024 -15.2099 -15.2099 -12.7737 -12.7737 -12.4278 -12.4278 -11.1576 -11.1576 -11.0382 -11.0382 -9.9003 -9.9003 -9.2755 -9.2755 -8.3812 -8.3812 -8.2709 -8.2709 -8.1893 -8.1893 -7.6187 -7.6187 -7.5073 -7.5073 -6.7729 -6.7729 -5.0637 -5.0637 -4.7662 -4.7662 -4.4216 -4.4216 -3.3982 -3.3982 -2.6565 -2.6565 -2.5462 -2.5462 -0.6278 -0.6278 -0.1865 -0.1865 0.1307 0.1307 0.4763 0.4763 0.7860 0.7860 0.9922 0.9922 1.0485 1.0485 1.1924 1.1924 4.6671 4.6671 4.9222 4.9222 7.4771 7.4771 8.1137 8.1137 8.5025 8.5025 8.7287 8.7287 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 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 0.1876-0.2363 ( 6971 PWs) bands (ev): -19.3400 -19.3400 -19.3118 -19.3118 -15.2093 -15.2093 -12.7751 -12.7751 -12.4332 -12.4332 -11.1511 -11.1511 -11.0053 -11.0053 -9.9292 -9.9292 -9.3175 -9.3175 -8.3615 -8.3615 -8.2851 -8.2851 -8.1869 -8.1869 -7.6092 -7.6092 -7.4924 -7.4924 -6.7493 -6.7493 -5.0708 -5.0708 -4.7649 -4.7649 -4.4233 -4.4233 -3.4127 -3.4127 -2.6620 -2.6620 -2.5500 -2.5500 -0.6323 -0.6323 -0.1372 -0.1372 0.1567 0.1567 0.4455 0.4455 0.8006 0.8006 0.9750 0.9750 1.0432 1.0432 1.1837 1.1837 4.6343 4.6343 4.9532 4.9532 7.5522 7.5522 7.8463 7.8464 8.3747 8.3747 8.5693 8.5693 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 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 = 0.0000-0.3752 0.1165 ( 6998 PWs) bands (ev): -19.3558 -19.3558 -19.2920 -19.2920 -15.1992 -15.1992 -12.8403 -12.8403 -12.4076 -12.4076 -11.2004 -11.2004 -11.0394 -11.0394 -9.9308 -9.9308 -9.2862 -9.2862 -8.3327 -8.3327 -8.1972 -8.1972 -8.1929 -8.1929 -7.5357 -7.5357 -7.4841 -7.4841 -6.7290 -6.7290 -5.0094 -5.0094 -4.8127 -4.8127 -4.4793 -4.4793 -3.4001 -3.4001 -2.6759 -2.6759 -2.6433 -2.6433 -0.6272 -0.6272 -0.0970 -0.0970 0.1314 0.1314 0.2104 0.2104 0.8695 0.8695 1.0161 1.0161 1.1299 1.1299 1.1476 1.1476 4.5658 4.5658 5.0221 5.0221 7.8601 7.8601 8.1214 8.1214 8.2488 8.2488 8.6782 8.6782 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 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 = 0.0000-0.3752 0.2946 ( 6988 PWs) bands (ev): -19.3414 -19.3414 -19.3070 -19.3070 -15.1943 -15.1943 -12.8373 -12.8373 -12.4223 -12.4223 -11.1646 -11.1646 -11.1091 -11.1091 -9.8758 -9.8758 -9.2547 -9.2547 -8.3355 -8.3355 -8.2415 -8.2415 -8.1836 -8.1836 -7.5301 -7.5301 -7.4758 -7.4758 -6.7563 -6.7563 -5.0202 -5.0202 -4.8154 -4.8154 -4.4763 -4.4763 -3.3961 -3.3961 -2.6754 -2.6754 -2.6314 -2.6314 -0.6172 -0.6172 -0.1634 -0.1634 0.0629 0.0629 0.3790 0.3790 0.8837 0.8837 0.9410 0.9410 1.1125 1.1125 1.1712 1.1712 4.5892 4.5892 5.0057 5.0057 8.0309 8.0309 8.2922 8.2922 8.3956 8.3956 8.5951 8.5951 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 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 = 0.1667-0.0305-0.0312 ( 6989 PWs) bands (ev): -19.3597 -19.3597 -19.2794 -19.2794 -15.2118 -15.2118 -12.7188 -12.7188 -12.4257 -12.4257 -11.1637 -11.1637 -10.9262 -10.9262 -9.9718 -9.9718 -9.3273 -9.3273 -8.4006 -8.4006 -8.3297 -8.3297 -8.2018 -8.2018 -7.7274 -7.7274 -7.5235 -7.5235 -6.7891 -6.7891 -5.1264 -5.1264 -4.7078 -4.7078 -4.3558 -4.3558 -3.4179 -3.4179 -2.8201 -2.8201 -2.4740 -2.4740 -0.4946 -0.4946 -0.2365 -0.2365 0.2184 0.2184 0.5705 0.5705 0.6465 0.6465 0.9015 0.9015 0.9449 0.9449 1.1726 1.1726 4.7350 4.7350 4.9819 4.9819 7.3308 7.3308 8.5193 8.5193 8.6611 8.6611 8.8776 8.8776 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 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 = 0.1667-0.0305 0.1468 ( 6973 PWs) bands (ev): -19.3412 -19.3412 -19.2989 -19.2989 -15.2057 -15.2057 -12.7190 -12.7190 -12.4511 -12.4511 -11.1358 -11.1358 -10.9234 -10.9234 -9.9551 -9.9551 -9.3581 -9.3581 -8.4436 -8.4436 -8.3267 -8.3267 -8.1839 -8.1839 -7.7071 -7.7071 -7.5108 -7.5108 -6.7825 -6.7825 -5.1428 -5.1428 -4.7191 -4.7191 -4.3498 -4.3498 -3.4208 -3.4208 -2.8262 -2.8262 -2.4531 -2.4531 -0.4938 -0.4938 -0.2139 -0.2139 0.2052 0.2052 0.5648 0.5648 0.6302 0.6302 0.9264 0.9264 0.9463 0.9463 1.1676 1.1676 4.7416 4.7416 4.9881 4.9881 7.2332 7.2332 8.2154 8.2154 8.6090 8.6090 8.7634 8.7635 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 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 = 0.1667-0.0305-0.2093 ( 6977 PWs) bands (ev): -19.3392 -19.3392 -19.3008 -19.3008 -15.2067 -15.2067 -12.7199 -12.7199 -12.4401 -12.4401 -11.1429 -11.1429 -10.9330 -10.9330 -9.9602 -9.9602 -9.3464 -9.3464 -8.4235 -8.4235 -8.3309 -8.3309 -8.1935 -8.1935 -7.7113 -7.7113 -7.5060 -7.5060 -6.7969 -6.7969 -5.1374 -5.1374 -4.7067 -4.7067 -4.3544 -4.3544 -3.4086 -3.4086 -2.8331 -2.8331 -2.4711 -2.4711 -0.4605 -0.4605 -0.2144 -0.2144 0.2235 0.2235 0.5592 0.5592 0.6441 0.6441 0.8876 0.8876 0.9174 0.9174 1.1556 1.1556 4.7749 4.7749 4.9607 4.9607 7.6044 7.6044 7.9535 7.9535 8.5486 8.5486 8.7849 8.7849 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 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 = 0.1667 0.1571-0.0895 ( 6993 PWs) bands (ev): -19.3546 -19.3546 -19.2820 -19.2820 -15.1974 -15.1974 -12.7853 -12.7853 -12.4154 -12.4154 -11.1317 -11.1317 -11.0070 -11.0070 -9.9484 -9.9484 -9.3210 -9.3210 -8.3679 -8.3679 -8.2749 -8.2749 -8.2505 -8.2505 -7.6335 -7.6335 -7.5180 -7.5180 -6.7609 -6.7609 -5.0648 -5.0648 -4.7533 -4.7533 -4.4346 -4.4346 -3.4051 -3.4051 -2.8572 -2.8572 -2.5473 -2.5473 -0.4309 -0.4309 -0.2075 -0.2075 0.1799 0.1799 0.4396 0.4396 0.7317 0.7317 0.9063 0.9063 0.9891 0.9891 1.1770 1.1770 4.7772 4.7772 4.9308 4.9308 7.4413 7.4413 8.4301 8.4301 8.6723 8.6723 8.9418 8.9419 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 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 = 0.1667 0.1571 0.0885 ( 6982 PWs) bands (ev): -19.3423 -19.3423 -19.2950 -19.2950 -15.1917 -15.1917 -12.7813 -12.7813 -12.4388 -12.4388 -11.1641 -11.1641 -10.9813 -10.9813 -9.9043 -9.9043 -9.3064 -9.3064 -8.4076 -8.4076 -8.2991 -8.2991 -8.2288 -8.2288 -7.6266 -7.6266 -7.5088 -7.5088 -6.7685 -6.7685 -5.0766 -5.0766 -4.7652 -4.7652 -4.4293 -4.4293 -3.4098 -3.4098 -2.8583 -2.8583 -2.5326 -2.5326 -0.4295 -0.4295 -0.2205 -0.2205 0.1928 0.1928 0.4593 0.4593 0.7243 0.7243 0.9080 0.9080 0.9896 0.9896 1.1819 1.1819 4.7831 4.7831 4.9096 4.9096 7.3662 7.3662 8.4580 8.4580 8.7140 8.7140 8.8168 8.8168 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 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 = 0.1667 0.1571-0.2675 ( 6983 PWs) bands (ev): -19.3315 -19.3315 -19.3062 -19.3062 -15.1914 -15.1914 -12.7831 -12.7831 -12.4378 -12.4378 -11.1533 -11.1533 -10.9756 -10.9756 -9.9194 -9.9194 -9.3252 -9.3252 -8.3831 -8.3831 -8.3209 -8.3209 -8.2238 -8.2238 -7.6285 -7.6285 -7.4958 -7.4958 -6.7752 -6.7752 -5.0695 -5.0695 -4.7676 -4.7676 -4.4261 -4.4261 -3.3942 -3.3942 -2.8705 -2.8705 -2.5303 -2.5303 -0.3662 -0.3662 -0.1895 -0.1895 0.1824 0.1824 0.4049 0.4049 0.7106 0.7106 0.8531 0.8531 0.9704 0.9704 1.1919 1.1919 4.7976 4.7976 4.9332 4.9332 7.7601 7.7601 7.9812 7.9812 8.5703 8.5704 8.7757 8.7757 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 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 = 0.1667-0.4057 0.0853 ( 6983 PWs) bands (ev): -19.3476 -19.3476 -19.2859 -19.2859 -15.1809 -15.1809 -12.8450 -12.8450 -12.4119 -12.4119 -11.1819 -11.1819 -11.0339 -11.0339 -9.9533 -9.9533 -9.2999 -9.2999 -8.3422 -8.3422 -8.2505 -8.2505 -8.1933 -8.1933 -7.5448 -7.5448 -7.4947 -7.4947 -6.7284 -6.7284 -4.9994 -4.9994 -4.8209 -4.8209 -4.4716 -4.4716 -3.3968 -3.3968 -2.8853 -2.8853 -2.6349 -2.6349 -0.4277 -0.4277 -0.1418 -0.1418 0.1147 0.1147 0.2541 0.2541 0.7601 0.7601 0.9267 0.9267 1.0549 1.0549 1.1429 1.1429 4.7233 4.7233 5.0182 5.0182 7.8497 7.8497 8.3559 8.3559 8.5974 8.5974 8.8839 8.8839 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 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 = 0.1667-0.4057 0.2633 ( 6985 PWs) bands (ev): -19.3353 -19.3353 -19.2988 -19.2988 -15.1764 -15.1764 -12.8418 -12.8418 -12.4264 -12.4264 -11.1238 -11.1238 -11.1200 -11.1200 -9.9068 -9.9068 -9.2769 -9.2769 -8.3500 -8.3500 -8.2536 -8.2536 -8.2207 -8.2207 -7.5325 -7.5325 -7.4826 -7.4826 -6.7456 -6.7456 -5.0134 -5.0134 -4.8148 -4.8148 -4.4740 -4.4740 -3.4040 -3.4040 -2.8763 -2.8763 -2.6452 -2.6452 -0.4654 -0.4654 -0.2126 -0.2126 0.1547 0.1547 0.3679 0.3679 0.7635 0.7635 0.9305 0.9305 1.0381 1.0381 1.1567 1.1567 4.7196 4.7196 4.9674 4.9674 7.7759 7.7759 8.4726 8.4726 8.6543 8.6543 8.9770 8.9770 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 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 = 0.1667-0.4057-0.0928 ( 6982 PWs) bands (ev): -19.3316 -19.3316 -19.3025 -19.3025 -15.1757 -15.1757 -12.8403 -12.8403 -12.4286 -12.4286 -11.1719 -11.1719 -11.0827 -11.0827 -9.8876 -9.8876 -9.2646 -9.2646 -8.3493 -8.3493 -8.2839 -8.2839 -8.2032 -8.2032 -7.5518 -7.5518 -7.4700 -7.4700 -6.7622 -6.7622 -5.0034 -5.0034 -4.8291 -4.8291 -4.4666 -4.4666 -3.3836 -3.3836 -2.8874 -2.8874 -2.6257 -2.6257 -0.4122 -0.4122 -0.2165 -0.2165 0.1354 0.1354 0.3644 0.3644 0.7541 0.7541 0.8528 0.8528 1.0439 1.0439 1.1449 1.1449 4.7405 4.7405 4.9990 4.9990 8.1441 8.1441 8.4331 8.4331 8.6149 8.6149 8.9460 8.9460 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 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 = 0.1667-0.2181 0.0270 ( 6969 PWs) bands (ev): -19.3532 -19.3532 -19.2827 -19.2827 -15.1956 -15.1956 -12.7809 -12.7809 -12.4231 -12.4231 -11.1766 -11.1766 -10.9979 -10.9979 -9.9612 -9.9612 -9.3098 -9.3098 -8.3554 -8.3554 -8.2999 -8.2999 -8.1662 -8.1662 -7.6450 -7.6450 -7.5111 -7.5111 -6.7497 -6.7497 -5.0471 -5.0471 -4.7733 -4.7733 -4.4116 -4.4116 -3.4062 -3.4062 -2.8634 -2.8634 -2.5391 -2.5391 -0.4623 -0.4623 -0.2237 -0.2237 0.1122 0.1122 0.4327 0.4327 0.6955 0.6955 0.9085 0.9085 1.0109 1.0109 1.1392 1.1392 4.8172 4.8172 4.9443 4.9443 7.8119 7.8119 8.2210 8.2210 8.6908 8.6908 8.7713 8.7713 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 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 = 0.1667-0.2181 0.2051 ( 6966 PWs) bands (ev): -19.3333 -19.3333 -19.3035 -19.3035 -15.1908 -15.1908 -12.7813 -12.7813 -12.4384 -12.4384 -11.1616 -11.1616 -10.9952 -10.9952 -9.9582 -9.9582 -9.3290 -9.3290 -8.3564 -8.3564 -8.3154 -8.3154 -8.1648 -8.1648 -7.6236 -7.6236 -7.4924 -7.4924 -6.7495 -6.7495 -5.0643 -5.0643 -4.7670 -4.7670 -4.4142 -4.4142 -3.4166 -3.4166 -2.8580 -2.8580 -2.5520 -2.5520 -0.4994 -0.4994 -0.1941 -0.1941 0.1132 0.1132 0.4794 0.4794 0.6951 0.6951 0.9443 0.9443 1.0091 1.0091 1.1167 1.1167 4.7823 4.7823 4.9367 4.9367 7.8508 7.8508 7.9517 7.9517 8.6030 8.6030 8.7245 8.7245 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 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 = 0.1667-0.2181-0.1510 ( 6973 PWs) bands (ev): -19.3388 -19.3388 -19.2978 -19.2978 -15.1914 -15.1914 -12.7786 -12.7786 -12.4305 -12.4305 -11.1678 -11.1678 -11.0406 -11.0406 -9.9184 -9.9184 -9.2844 -9.2844 -8.3805 -8.3805 -8.3001 -8.3001 -8.1745 -8.1745 -7.6399 -7.6399 -7.4945 -7.4945 -6.7761 -6.7761 -5.0537 -5.0537 -4.7631 -4.7631 -4.4133 -4.4133 -3.3969 -3.3969 -2.8634 -2.8634 -2.5598 -2.5598 -0.4486 -0.4486 -0.2586 -0.2586 0.1160 0.1160 0.5090 0.5090 0.6762 0.6762 0.9065 0.9065 0.9922 0.9922 1.1460 1.1460 4.7982 4.7982 4.9156 4.9156 8.1097 8.1097 8.3820 8.3820 8.5109 8.5109 8.6767 8.6767 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 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 = 0.3333-0.0610-0.0625 ( 6973 PWs) bands (ev): -19.3405 -19.3405 -19.2687 -19.2687 -15.1734 -15.1734 -12.7448 -12.7448 -12.4417 -12.4417 -11.1696 -11.1696 -10.8874 -10.8874 -9.9743 -9.9743 -9.3867 -9.3867 -8.4219 -8.4219 -8.3614 -8.3614 -8.2050 -8.2050 -7.7436 -7.7436 -7.5249 -7.5249 -6.7812 -6.7812 -5.1482 -5.1482 -4.6985 -4.6985 -4.3761 -4.3761 -3.4574 -3.4574 -3.1291 -3.1291 -2.4604 -2.4604 -0.3623 -0.3623 -0.1856 -0.1856 0.1765 0.1765 0.4641 0.4641 0.4974 0.4974 0.7721 0.7721 0.9196 0.9196 1.1616 1.1616 4.8112 4.8112 5.2012 5.2012 8.2489 8.2489 8.3698 8.3698 8.7807 8.7807 9.0867 9.0867 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 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 = 0.3333-0.0610 0.1156 ( 6977 PWs) bands (ev): -19.3241 -19.3241 -19.2859 -19.2859 -15.1679 -15.1679 -12.7438 -12.7438 -12.4624 -12.4624 -11.1703 -11.1703 -10.8761 -10.8761 -9.9499 -9.9499 -9.3829 -9.3829 -8.4454 -8.4454 -8.3854 -8.3854 -8.1817 -8.1817 -7.7345 -7.7345 -7.5252 -7.5252 -6.8107 -6.8107 -5.1457 -5.1457 -4.7165 -4.7165 -4.3607 -4.3607 -3.4191 -3.4191 -3.1158 -3.1158 -2.4331 -2.4331 -0.3944 -0.3944 -0.2659 -0.2659 0.2055 0.2055 0.4082 0.4082 0.4751 0.4751 0.8992 0.8992 0.9275 0.9275 1.1166 1.1166 4.8131 4.8131 5.2300 5.2300 7.8945 7.8945 8.4540 8.4540 9.0277 9.0277 9.1206 9.1206 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 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 = 0.3333-0.0610-0.2405 ( 6974 PWs) bands (ev): -19.3221 -19.3221 -19.2879 -19.2879 -15.1689 -15.1689 -12.7453 -12.7453 -12.4512 -12.4512 -11.1770 -11.1770 -10.8843 -10.8843 -9.9561 -9.9561 -9.3745 -9.3745 -8.4245 -8.4245 -8.3902 -8.3902 -8.1873 -8.1873 -7.7338 -7.7338 -7.5235 -7.5235 -6.8269 -6.8269 -5.1406 -5.1406 -4.7048 -4.7048 -4.3673 -4.3673 -3.4058 -3.4058 -3.1330 -3.1330 -2.4463 -2.4463 -0.3818 -0.3818 -0.2134 -0.2134 0.2265 0.2265 0.4356 0.4356 0.4847 0.4847 0.8064 0.8064 0.8966 0.8966 1.1059 1.1059 4.8349 4.8349 5.2155 5.2155 8.1473 8.1473 8.5896 8.5896 8.8209 8.8209 9.0661 9.0661 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 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 0.1266-0.1207 ( 6987 PWs) bands (ev): -19.3368 -19.3368 -19.2706 -19.2706 -15.1594 -15.1594 -12.8044 -12.8044 -12.4280 -12.4280 -11.1381 -11.1381 -10.9550 -10.9550 -9.9766 -9.9766 -9.3622 -9.3622 -8.4010 -8.4010 -8.3070 -8.3070 -8.2757 -8.2757 -7.6574 -7.6574 -7.5216 -7.5216 -6.7590 -6.7590 -5.0722 -5.0722 -4.7514 -4.7514 -4.4360 -4.4360 -3.4177 -3.4177 -3.1777 -3.1777 -2.5454 -2.5454 -0.3460 -0.3460 -0.1289 -0.1289 0.2205 0.2205 0.4218 0.4218 0.5675 0.5675 0.7300 0.7300 0.9525 0.9525 1.1224 1.1224 4.9497 4.9497 5.0756 5.0756 7.9577 7.9577 8.6441 8.6441 8.8046 8.8046 8.9855 8.9855 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 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 0.1266 0.0573 ( 6981 PWs) bands (ev): -19.3251 -19.3251 -19.2829 -19.2829 -15.1539 -15.1539 -12.7996 -12.7996 -12.4512 -12.4512 -11.1681 -11.1681 -10.9334 -10.9334 -9.9280 -9.9280 -9.3474 -9.3474 -8.4300 -8.4300 -8.3622 -8.3622 -8.2512 -8.2512 -7.6467 -7.6467 -7.5013 -7.5013 -6.7703 -6.7703 -5.0819 -5.0819 -4.7617 -4.7617 -4.4305 -4.4305 -3.4160 -3.4160 -3.1671 -3.1671 -2.5361 -2.5361 -0.3509 -0.3509 -0.1955 -0.1955 0.2006 0.2006 0.4321 0.4321 0.5684 0.5684 0.7852 0.7852 0.9698 0.9698 1.1511 1.1511 4.8914 4.8914 5.0830 5.0830 7.8520 7.8520 8.6722 8.6722 8.7426 8.7426 9.1651 9.1651 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 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 0.1266-0.2988 ( 6986 PWs) bands (ev): -19.3161 -19.3161 -19.2921 -19.2921 -15.1539 -15.1539 -12.8016 -12.8016 -12.4467 -12.4467 -11.1643 -11.1643 -10.9383 -10.9383 -9.9345 -9.9345 -9.3423 -9.3423 -8.4011 -8.4011 -8.3847 -8.3847 -8.2330 -8.2330 -7.6656 -7.6656 -7.5040 -7.5040 -6.8033 -6.8033 -5.0627 -5.0627 -4.7712 -4.7712 -4.4198 -4.4198 -3.3742 -3.3742 -3.1787 -3.1787 -2.5204 -2.5204 -0.3570 -0.3570 -0.0916 -0.0916 0.1820 0.1820 0.3657 0.3657 0.5564 0.5564 0.6924 0.6924 0.9619 0.9619 1.1612 1.1612 4.9281 4.9281 5.0944 5.0944 8.0864 8.0864 8.4093 8.4093 8.9009 8.9009 9.1310 9.1310 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 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 = 0.3333-0.4362 0.0540 ( 6988 PWs) bands (ev): -19.3311 -19.3311 -19.2737 -19.2737 -15.1431 -15.1431 -12.8577 -12.8577 -12.4211 -12.4211 -11.1440 -11.1440 -11.0228 -11.0228 -9.9946 -9.9946 -9.3253 -9.3253 -8.3704 -8.3704 -8.2901 -8.2901 -8.2459 -8.2459 -7.5792 -7.5792 -7.5059 -7.5059 -6.7310 -6.7310 -4.9819 -4.9819 -4.8349 -4.8349 -4.4562 -4.4562 -3.3930 -3.3930 -3.1876 -3.1876 -2.6567 -2.6567 -0.3528 -0.3528 -0.0613 -0.0613 0.1598 0.1598 0.3175 0.3175 0.6250 0.6250 0.6662 0.6662 0.9674 0.9674 1.1575 1.1575 4.9858 4.9858 5.0584 5.0584 7.9784 7.9784 8.5087 8.5087 9.0229 9.0229 9.1256 9.1256 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 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 = 0.3333-0.4362 0.2321 ( 6977 PWs) bands (ev): -19.3194 -19.3194 -19.2859 -19.2859 -15.1388 -15.1388 -12.8545 -12.8545 -12.4357 -12.4357 -11.1356 -11.1356 -11.0506 -11.0506 -9.9521 -9.9521 -9.3116 -9.3116 -8.3910 -8.3910 -8.3029 -8.3029 -8.2721 -8.2721 -7.5567 -7.5567 -7.4737 -7.4737 -6.7443 -6.7443 -4.9951 -4.9951 -4.8285 -4.8285 -4.4631 -4.4631 -3.3996 -3.3996 -3.1791 -3.1791 -2.6728 -2.6728 -0.3641 -0.3641 -0.1747 -0.1747 0.2249 0.2249 0.3296 0.3296 0.6005 0.6005 0.7892 0.7892 0.9951 0.9951 1.1378 1.1378 4.9776 4.9776 5.0138 5.0138 7.8945 7.8945 8.4781 8.4781 8.9924 8.9924 9.2165 9.2165 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 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 = 0.3333-0.4362-0.1240 ( 6966 PWs) bands (ev): -19.3155 -19.3155 -19.2899 -19.2899 -15.1382 -15.1382 -12.8528 -12.8528 -12.4373 -12.4373 -11.1663 -11.1663 -11.0344 -11.0344 -9.9319 -9.9319 -9.2958 -9.2958 -8.3793 -8.3793 -8.3315 -8.3315 -8.2618 -8.2618 -7.5779 -7.5779 -7.4683 -7.4683 -6.7608 -6.7608 -4.9840 -4.9840 -4.8411 -4.8411 -4.4550 -4.4550 -3.3801 -3.3801 -3.1906 -3.1906 -2.6571 -2.6571 -0.3662 -0.3662 -0.1356 -0.1356 0.2835 0.2835 0.3192 0.3192 0.5782 0.5782 0.7149 0.7149 0.9737 0.9737 1.1216 1.1216 4.9902 4.9902 5.0253 5.0253 8.0465 8.0465 8.5744 8.5744 8.8189 8.8189 9.2900 9.2901 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 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 = 0.3333-0.2486-0.0042 ( 6962 PWs) bands (ev): -19.3352 -19.3352 -19.2714 -19.2714 -15.1575 -15.1575 -12.7997 -12.7997 -12.4348 -12.4348 -11.1802 -11.1802 -10.9539 -10.9539 -9.9870 -9.9870 -9.3489 -9.3489 -8.3886 -8.3886 -8.3239 -8.3239 -8.1951 -8.1951 -7.6759 -7.6759 -7.5160 -7.5160 -6.7460 -6.7460 -5.0543 -5.0543 -4.7691 -4.7691 -4.4120 -4.4120 -3.4329 -3.4329 -3.1472 -3.1472 -2.5616 -2.5616 -0.3893 -0.3893 -0.1799 -0.1799 0.2005 0.2005 0.4602 0.4602 0.5206 0.5206 0.6933 0.6933 0.9616 0.9616 1.1048 1.1048 4.9490 4.9490 5.1146 5.1146 8.0985 8.0985 8.5021 8.5021 8.9799 8.9799 9.1634 9.1634 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 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 = 0.3333-0.2486 0.1738 ( 6976 PWs) bands (ev): -19.3179 -19.3179 -19.2894 -19.2894 -15.1533 -15.1533 -12.7999 -12.7999 -12.4471 -12.4471 -11.1714 -11.1714 -10.9582 -10.9582 -9.9751 -9.9751 -9.3474 -9.3474 -8.4026 -8.4026 -8.3497 -8.3497 -8.1786 -8.1786 -7.6532 -7.6532 -7.5029 -7.5029 -6.7765 -6.7765 -5.0584 -5.0584 -4.7701 -4.7701 -4.4095 -4.4095 -3.4097 -3.4097 -3.1342 -3.1342 -2.5569 -2.5569 -0.4027 -0.4027 -0.2141 -0.2141 0.1135 0.1135 0.4435 0.4435 0.4887 0.4887 0.8151 0.8151 1.0189 1.0189 1.0968 1.0968 4.9248 4.9248 5.1146 5.1146 8.1279 8.1279 8.2384 8.2384 9.0565 9.0565 9.1107 9.1108 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 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 = 0.3333-0.2486-0.1823 ( 6974 PWs) bands (ev): -19.3214 -19.3214 -19.2859 -19.2859 -15.1537 -15.1537 -12.7974 -12.7974 -12.4418 -12.4418 -11.1865 -11.1865 -10.9790 -10.9790 -9.9440 -9.9440 -9.3263 -9.3263 -8.4012 -8.4012 -8.3609 -8.3609 -8.1958 -8.1958 -7.6594 -7.6594 -7.4877 -7.4877 -6.7779 -6.7779 -5.0607 -5.0607 -4.7598 -4.7598 -4.4159 -4.4159 -3.4158 -3.4158 -3.1530 -3.1530 -2.5741 -2.5741 -0.3754 -0.3754 -0.1811 -0.1811 0.1161 0.1161 0.4545 0.4545 0.5333 0.5333 0.7976 0.7976 0.9259 0.9259 1.1317 1.1317 4.8963 4.8963 5.0957 5.0957 8.1949 8.1949 8.6442 8.6442 8.9079 8.9079 9.0807 9.0808 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 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 0.0915 0.0937 ( 6988 PWs) bands (ev): -19.3308 -19.3308 -19.2634 -19.2634 -15.1536 -15.1536 -12.7604 -12.7604 -12.4495 -12.4495 -11.1682 -11.1682 -10.8695 -10.8695 -9.9762 -9.9762 -9.4192 -9.4192 -8.4144 -8.4144 -8.3933 -8.3933 -8.2033 -8.2033 -7.7503 -7.7503 -7.5267 -7.5267 -6.7791 -6.7791 -5.1607 -5.1607 -4.6942 -4.6942 -4.3900 -4.3900 -3.4747 -3.4747 -3.2534 -3.2534 -2.4546 -2.4546 -0.4147 -0.4147 -0.0767 -0.0767 0.1500 0.1500 0.3930 0.3930 0.4128 0.4128 0.7228 0.7228 0.9399 0.9399 1.1645 1.1645 4.8439 4.8439 5.3291 5.3291 8.2408 8.2408 8.8280 8.8280 8.8338 8.8338 9.3907 9.3907 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 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 0.0915 0.2718 ( 6980 PWs) bands (ev): -19.3145 -19.3145 -19.2804 -19.2804 -15.1490 -15.1490 -12.7594 -12.7594 -12.4617 -12.4617 -11.1874 -11.1874 -10.8590 -10.8590 -9.9500 -9.9500 -9.3921 -9.3921 -8.4316 -8.4316 -8.4181 -8.4181 -8.1826 -8.1826 -7.7485 -7.7485 -7.5323 -7.5323 -6.8343 -6.8343 -5.1460 -5.1460 -4.7091 -4.7091 -4.3715 -4.3715 -3.4082 -3.4082 -3.2382 -3.2382 -2.4322 -2.4322 -0.4671 -0.4671 -0.1886 -0.1886 0.2138 0.2138 0.3086 0.3086 0.3948 0.3948 0.8685 0.8685 0.9420 0.9420 1.1018 1.1018 4.8573 4.8573 5.3581 5.3581 8.3758 8.3758 8.5950 8.5950 9.0769 9.0769 9.2309 9.2309 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 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 0.2791 0.0355 ( 6983 PWs) bands (ev): -19.3269 -19.3269 -19.2653 -19.2653 -15.1389 -15.1389 -12.8136 -12.8136 -12.4376 -12.4376 -11.1594 -11.1594 -10.9307 -10.9307 -9.9951 -9.9951 -9.3769 -9.3769 -8.4132 -8.4132 -8.3234 -8.3234 -8.2484 -8.2484 -7.6810 -7.6810 -7.5216 -7.5216 -6.7529 -6.7529 -5.0683 -5.0683 -4.7595 -4.7595 -4.4261 -4.4261 -3.4348 -3.4348 -3.2853 -3.2853 -2.5601 -2.5601 -0.4360 -0.4360 -0.0602 -0.0602 0.2534 0.2534 0.3715 0.3715 0.4900 0.4900 0.6854 0.6854 0.9322 0.9322 1.0920 1.0920 4.9831 4.9831 5.2208 5.2208 8.1312 8.1312 8.6701 8.6701 8.9862 8.9862 9.1259 9.1260 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 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 0.2791 0.2135 ( 6975 PWs) bands (ev): -19.3144 -19.3144 -19.2784 -19.2784 -15.1343 -15.1343 -12.8108 -12.8108 -12.4516 -12.4516 -11.1796 -11.1796 -10.9288 -10.9288 -9.9501 -9.9501 -9.3583 -9.3583 -8.4232 -8.4232 -8.3942 -8.3942 -8.2352 -8.2352 -7.6592 -7.6592 -7.4918 -7.4918 -6.7764 -6.7764 -5.0761 -5.0761 -4.7599 -4.7599 -4.4259 -4.4259 -3.4195 -3.4195 -3.2812 -3.2812 -2.5604 -2.5604 -0.4066 -0.4066 -0.1262 -0.1262 0.1327 0.1327 0.3578 0.3578 0.4958 0.4958 0.8169 0.8169 0.9341 0.9341 1.1414 1.1414 4.9342 4.9342 5.2082 5.2082 8.2729 8.2729 8.5850 8.5850 8.8902 8.8902 9.3163 9.3164 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 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 0.2791-0.1426 ( 6977 PWs) bands (ev): -19.3093 -19.3093 -19.2837 -19.2837 -15.1342 -15.1342 -12.8122 -12.8122 -12.4508 -12.4508 -11.1725 -11.1725 -10.9303 -10.9303 -9.9613 -9.9613 -9.3528 -9.3528 -8.4308 -8.4308 -8.3776 -8.3776 -8.2111 -8.2111 -7.6763 -7.6763 -7.5101 -7.5101 -6.8044 -6.8044 -5.0586 -5.0586 -4.7716 -4.7716 -4.4125 -4.4125 -3.3857 -3.3857 -3.2696 -3.2696 -2.5413 -2.5413 -0.4527 -0.4527 -0.1306 -0.1306 0.1541 0.1541 0.3463 0.3463 0.4819 0.4819 0.7398 0.7398 0.9959 0.9959 1.1210 1.1210 4.9601 4.9601 5.2323 5.2323 8.3798 8.3798 8.4145 8.4145 8.9697 8.9697 9.3272 9.3272 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 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 =-0.5000-0.2837 0.2102 ( 7000 PWs) bands (ev): -19.3227 -19.3227 -19.2676 -19.2676 -15.1237 -15.1237 -12.8658 -12.8658 -12.4258 -12.4258 -11.1243 -11.1243 -11.0176 -11.0176 -10.0134 -10.0134 -9.3372 -9.3372 -8.3782 -8.3782 -8.3127 -8.3127 -8.2722 -8.2722 -7.6018 -7.6018 -7.5097 -7.5097 -6.7339 -6.7339 -4.9750 -4.9750 -4.8405 -4.8405 -4.4487 -4.4487 -3.3783 -3.3783 -3.3254 -3.3254 -2.6718 -2.6718 -0.4273 -0.4273 0.0741 0.0741 0.1936 0.1936 0.3037 0.3037 0.4953 0.4953 0.6591 0.6591 0.9097 0.9097 1.1718 1.1718 5.0553 5.0553 5.1363 5.1363 8.0279 8.0279 8.5417 8.5417 8.9811 8.9812 9.3318 9.3319 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 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 =-0.5000-0.2837 0.3883 ( 6994 PWs) bands (ev): -19.3094 -19.3094 -19.2814 -19.2814 -15.1192 -15.1192 -12.8627 -12.8627 -12.4403 -12.4403 -11.1522 -11.1522 -11.0095 -11.0095 -9.9661 -9.9661 -9.3204 -9.3204 -8.4027 -8.4027 -8.3439 -8.3439 -8.2927 -8.2927 -7.5773 -7.5773 -7.4677 -7.4677 -6.7536 -6.7536 -4.9833 -4.9833 -4.8406 -4.8406 -4.4542 -4.4542 -3.3739 -3.3739 -3.3215 -3.3215 -2.6818 -2.6818 -0.3998 -0.3998 -0.1062 -0.1062 0.2299 0.2299 0.2954 0.2954 0.6053 0.6053 0.7003 0.7003 0.9649 0.9649 1.1193 1.1193 5.0642 5.0642 5.1026 5.1026 8.0873 8.0873 8.5015 8.5015 8.9710 8.9710 9.2069 9.2070 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 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 2.2144 ev ! total energy = -196.41407640 Ry Harris-Foulkes estimate = -196.41407640 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.70824041 Ry hartree contribution = 71.57487233 Ry xc contribution = -69.18316985 Ry ewald contribution = -96.09753846 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H5C3NCl.save init_run : 3.22s CPU 3.64s WALL ( 1 calls) electrons : 67.98s CPU 71.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.79s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 58.48s CPU 60.87s WALL ( 9 calls) sum_band : 8.54s CPU 8.84s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.07s CPU 0.06s WALL ( 10 calls) newd : 0.90s CPU 1.21s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.34s WALL ( 722 calls) cegterg : 55.97s CPU 56.61s WALL ( 342 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.15s WALL ( 342 calls) addusdens : 0.66s CPU 0.90s WALL ( 9 calls) Called by *egterg: h_psi : 33.64s CPU 34.22s WALL ( 1563 calls) s_psi : 2.76s CPU 2.71s WALL ( 1563 calls) g_psi : 0.13s CPU 0.11s WALL ( 1183 calls) cdiaghg : 13.76s CPU 13.84s WALL ( 1525 calls) cegterg:over : 2.67s CPU 2.75s WALL ( 1183 calls) cegterg:upda : 2.22s CPU 2.25s WALL ( 1183 calls) cegterg:last : 0.70s CPU 0.70s WALL ( 342 calls) cdiaghg:chol : 0.86s CPU 0.81s WALL ( 1525 calls) cdiaghg:inve : 0.47s CPU 0.53s WALL ( 1525 calls) cdiaghg:para : 0.98s CPU 0.92s WALL ( 3050 calls) Called by h_psi: h_psi:vloc : 27.42s CPU 27.81s WALL ( 1563 calls) h_psi:vnl : 6.03s CPU 6.22s WALL ( 1563 calls) add_vuspsi : 2.90s CPU 2.95s WALL ( 1563 calls) General routines calbec : 4.24s CPU 4.37s WALL ( 1905 calls) fft : 0.19s CPU 0.19s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 29.71s CPU 30.07s WALL ( 326564 calls) interpolate : 0.05s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 11.89s CPU 12.33s WALL ( 326934 calls) PWSCF : 1m15.71s CPU 1m22.38s WALL This run was terminated on: 15:56:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=