Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:27:50 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 93 53 15 5121 2246 333 Max 94 54 16 5125 2277 336 Sum 3355 1931 541 184417 81459 12039 bravais-lattice index = 14 lattice parameter (alat) = 8.5869 a.u. unit-cell volume = 1871.9270 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.586915 celldm(2)= 1.762984 celldm(3)= 1.956426 celldm(4)= 0.515038 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.762984 0.000000 ) a(3) = ( 0.000000 1.007634 1.676984 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.567220 -0.340820 ) b(3) = ( 0.000000 0.000000 0.596308 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5038170 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8384922 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5038170 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8384922 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1987695), wk = 0.0444444 k( 3) = ( 0.0000000 0.1890734 -0.1136067), wk = 0.0444444 k( 4) = ( 0.0000000 0.1890734 0.0851628), wk = 0.0444444 k( 5) = ( 0.0000000 0.1890734 -0.3123762), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.1987695), wk = 0.0888889 k( 8) = ( 0.2000000 0.1890734 -0.1136067), wk = 0.0888889 k( 9) = ( 0.2000000 0.1890734 0.0851628), wk = 0.0888889 k( 10) = ( 0.2000000 0.1890734 -0.3123762), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.1987695), wk = 0.0888889 k( 13) = ( 0.4000000 0.1890734 -0.1136067), wk = 0.0888889 k( 14) = ( 0.4000000 0.1890734 0.0851628), wk = 0.0888889 k( 15) = ( 0.4000000 0.1890734 -0.3123762), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 184417 G-vectors FFT dimensions: ( 50, 90, 100) Smooth grid: 81459 G-vectors FFT dimensions: ( 40, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 578, 154) NL pseudopotentials 2.19 Mb ( 289, 496) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5122) G-vector shells 0.04 Mb ( 5101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.43 Mb ( 578, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 1.65 Mb ( 13500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.99557, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 29.1 secs total energy = -609.09414027 Ry Harris-Foulkes estimate = -613.82114863 Ry estimated scf accuracy < 6.70863935 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 48.1 secs total energy = -610.89433711 Ry Harris-Foulkes estimate = -613.22216611 Ry estimated scf accuracy < 4.56336599 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 1.0 total cpu time spent up to now is 59.3 secs total energy = -611.01314140 Ry Harris-Foulkes estimate = -611.32014400 Ry estimated scf accuracy < 0.51014919 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 5.1 total cpu time spent up to now is 84.5 secs total energy = -611.87791706 Ry Harris-Foulkes estimate = -612.17378784 Ry estimated scf accuracy < 1.07694280 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 95.9 secs total energy = -611.77330375 Ry Harris-Foulkes estimate = -611.89988309 Ry estimated scf accuracy < 0.49865059 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 110.2 secs total energy = -611.85180815 Ry Harris-Foulkes estimate = -611.85190595 Ry estimated scf accuracy < 0.05364307 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 3.9 total cpu time spent up to now is 123.3 secs total energy = -611.83633507 Ry Harris-Foulkes estimate = -611.85343439 Ry estimated scf accuracy < 0.05330372 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 1.7 total cpu time spent up to now is 135.0 secs total energy = -611.83501554 Ry Harris-Foulkes estimate = -611.83963071 Ry estimated scf accuracy < 0.01646626 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 7.5 total cpu time spent up to now is 162.3 secs total energy = -611.84013171 Ry Harris-Foulkes estimate = -611.83989885 Ry estimated scf accuracy < 0.00070565 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 2.3 total cpu time spent up to now is 174.7 secs total energy = -611.83970451 Ry Harris-Foulkes estimate = -611.84019145 Ry estimated scf accuracy < 0.00131940 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 187.3 secs total energy = -611.83962058 Ry Harris-Foulkes estimate = -611.83976693 Ry estimated scf accuracy < 0.00037692 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 3.0 total cpu time spent up to now is 204.3 secs total energy = -611.83971351 Ry Harris-Foulkes estimate = -611.83971943 Ry estimated scf accuracy < 0.00001914 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.2 total cpu time spent up to now is 217.7 secs total energy = -611.83971664 Ry Harris-Foulkes estimate = -611.83971606 Ry estimated scf accuracy < 0.00000698 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 232.4 secs total energy = -611.83971676 Ry Harris-Foulkes estimate = -611.83971792 Ry estimated scf accuracy < 0.00000769 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 1.1 total cpu time spent up to now is 243.7 secs total energy = -611.83971400 Ry Harris-Foulkes estimate = -611.83971699 Ry estimated scf accuracy < 0.00000463 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 262.0 secs total energy = -611.83971650 Ry Harris-Foulkes estimate = -611.83971686 Ry estimated scf accuracy < 0.00000284 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 273.1 secs total energy = -611.83971499 Ry Harris-Foulkes estimate = -611.83971652 Ry estimated scf accuracy < 0.00000210 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 291.4 secs total energy = -611.83971553 Ry Harris-Foulkes estimate = -611.83971653 Ry estimated scf accuracy < 0.00000186 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.6 total cpu time spent up to now is 305.0 secs total energy = -611.83971581 Ry Harris-Foulkes estimate = -611.83971582 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 327.4 secs total energy = -611.83971596 Ry Harris-Foulkes estimate = -611.83971598 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 1.0 total cpu time spent up to now is 338.7 secs total energy = -611.83971596 Ry Harris-Foulkes estimate = -611.83971596 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 355.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10199 PWs) bands (ev): -16.5808 -16.5808 -16.2328 -16.2328 -15.7737 -15.7737 -15.5327 -15.5327 -15.5307 -15.5307 -15.3304 -15.3304 -14.5520 -14.5520 -14.4502 -14.4502 -14.4234 -14.4234 -14.1565 -14.1565 -14.0861 -14.0861 -14.0860 -14.0860 -13.7660 -13.7660 -13.7032 -13.7032 -13.3085 -13.3085 -13.2442 -13.2442 -5.8613 -5.8613 -5.2239 -5.2239 -4.2783 -4.2783 -3.8029 -3.8029 -3.4836 -3.4836 -3.0151 -3.0151 -2.5848 -2.5848 -2.4311 -2.4311 -2.3082 -2.3082 -2.3036 -2.3036 -2.2806 -2.2806 -1.9476 -1.9476 -1.7645 -1.7645 -1.5014 -1.5014 -1.4909 -1.4909 -1.3922 -1.3922 -0.2729 -0.2729 -0.1531 -0.1531 -0.1512 -0.1512 0.0716 0.0716 0.4916 0.4916 0.5917 0.5917 0.7067 0.7067 0.7200 0.7200 0.7358 0.7358 0.8793 0.8793 1.2430 1.2430 1.2507 1.2507 1.4336 1.4336 1.6129 1.6129 1.6550 1.6550 1.6585 1.6585 1.7555 1.7555 1.7945 1.7945 1.8789 1.8789 1.9773 1.9773 2.1152 2.1152 2.1740 2.1740 2.2174 2.2174 2.5295 2.5295 2.5477 2.5477 2.5803 2.5803 2.8509 2.8509 2.9086 2.9086 2.9804 2.9804 3.1993 3.1993 3.6720 3.6720 3.6852 3.6852 9.4624 9.4624 11.5757 11.5757 12.0707 12.0707 12.2894 12.2894 12.4958 12.4958 12.5034 12.5034 12.7783 12.7783 12.8372 12.8372 12.8931 12.8931 13.0116 13.0116 13.5295 13.5295 13.5527 13.5527 13.5536 13.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1988 ( 10174 PWs) bands (ev): -16.4912 -16.4912 -16.3016 -16.3016 -15.8694 -15.8694 -15.7776 -15.7776 -15.2749 -15.2749 -15.2076 -15.2076 -14.4879 -14.4879 -14.4512 -14.4512 -14.4207 -14.4207 -14.2476 -14.2476 -14.1220 -14.1220 -14.0642 -14.0642 -13.7646 -13.7646 -13.7319 -13.7319 -13.2928 -13.2928 -13.2607 -13.2607 -5.6547 -5.6547 -5.2928 -5.2928 -4.3823 -4.3823 -4.1539 -4.1539 -3.1411 -3.1411 -2.9376 -2.9376 -2.6623 -2.6623 -2.5372 -2.5372 -2.3469 -2.3469 -2.3414 -2.3414 -2.1921 -2.1921 -2.0432 -2.0432 -1.7051 -1.7051 -1.5706 -1.5706 -1.4051 -1.4051 -1.3689 -1.3689 -0.1698 -0.1698 -0.0879 -0.0879 -0.0142 -0.0142 0.0179 0.0179 0.4497 0.4497 0.5757 0.5757 0.7188 0.7188 0.7706 0.7706 0.8054 0.8054 0.8803 0.8803 1.1514 1.1514 1.3043 1.3043 1.5009 1.5009 1.5804 1.5804 1.5848 1.5848 1.6375 1.6375 1.7009 1.7009 1.7308 1.7308 1.9019 1.9019 2.0105 2.0105 2.0468 2.0468 2.1219 2.1219 2.2354 2.2354 2.3700 2.3700 2.6052 2.6052 2.6756 2.6756 2.8440 2.8440 2.8819 2.8819 3.0172 3.0172 3.1607 3.1607 3.6590 3.6590 3.6861 3.6861 9.9513 9.9513 10.9801 10.9801 12.1319 12.1319 12.2432 12.2432 12.3254 12.3254 12.4413 12.4413 12.5853 12.5853 12.8118 12.8118 13.0807 13.0807 13.1993 13.1993 13.4648 13.4648 13.4965 13.4965 13.7285 13.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1891-0.1136 ( 10196 PWs) bands (ev): -16.4888 -16.4888 -16.2356 -16.2356 -15.9668 -15.9668 -15.8126 -15.8126 -15.2633 -15.2633 -15.1389 -15.1389 -14.5471 -14.5471 -14.4515 -14.4515 -14.4280 -14.4280 -14.1598 -14.1598 -14.0962 -14.0962 -14.0647 -14.0647 -13.8281 -13.8281 -13.7339 -13.7339 -13.3045 -13.3045 -13.2446 -13.2446 -5.6619 -5.6619 -5.2027 -5.2027 -4.5052 -4.5052 -4.2045 -4.2045 -3.1058 -3.1058 -2.8987 -2.8987 -2.7360 -2.7360 -2.3861 -2.3861 -2.3616 -2.3616 -2.3130 -2.3130 -2.2953 -2.2953 -2.0323 -2.0323 -1.8998 -1.8998 -1.4076 -1.4076 -1.3907 -1.3907 -1.3826 -1.3826 -0.2868 -0.2868 -0.1104 -0.1104 0.0104 0.0104 0.3788 0.3788 0.4520 0.4520 0.5500 0.5500 0.6964 0.6964 0.7396 0.7396 0.8185 0.8185 0.9462 0.9462 1.2109 1.2109 1.2688 1.2688 1.4325 1.4325 1.5399 1.5399 1.5529 1.5529 1.7148 1.7148 1.8236 1.8236 1.8458 1.8458 1.8517 1.8517 2.0243 2.0243 2.0763 2.0763 2.0955 2.0955 2.2170 2.2170 2.2914 2.2914 2.5020 2.5020 2.6650 2.6650 2.7552 2.7552 2.8471 2.8471 2.9602 2.9602 3.1832 3.1832 3.5877 3.5877 3.6548 3.6548 10.0919 10.0919 11.4570 11.4570 11.5226 11.5226 11.6141 11.6141 12.6115 12.6115 12.6627 12.6627 12.9425 12.9425 13.1355 13.1355 13.2451 13.2451 13.2739 13.2739 13.3115 13.3115 13.3855 13.3855 13.5837 13.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1891 0.0852 ( 10191 PWs) bands (ev): -16.4987 -16.4987 -16.3214 -16.3214 -15.7875 -15.7875 -15.7081 -15.7081 -15.3676 -15.3676 -15.3180 -15.3180 -14.4634 -14.4634 -14.4499 -14.4499 -14.3728 -14.3728 -14.1913 -14.1913 -14.1441 -14.1441 -14.0840 -14.0840 -13.7704 -13.7704 -13.7320 -13.7320 -13.2918 -13.2918 -13.2589 -13.2589 -5.7072 -5.7072 -5.3808 -5.3808 -4.2108 -4.2108 -3.9720 -3.9720 -3.3496 -3.3496 -3.1280 -3.1280 -2.5704 -2.5704 -2.4890 -2.4890 -2.3032 -2.3032 -2.2967 -2.2967 -2.2408 -2.2408 -2.1132 -2.1132 -1.6502 -1.6502 -1.5617 -1.5617 -1.4127 -1.4127 -1.3832 -1.3832 -0.1736 -0.1736 -0.1455 -0.1455 0.0067 0.0067 0.0480 0.0480 0.3657 0.3657 0.6900 0.6900 0.7284 0.7284 0.7832 0.7832 0.8279 0.8279 0.8473 0.8473 1.2438 1.2438 1.2931 1.2931 1.5292 1.5292 1.6041 1.6041 1.6283 1.6283 1.7372 1.7372 1.7674 1.7674 1.8840 1.8840 1.8983 1.8983 1.9633 1.9633 2.0251 2.0251 2.0447 2.0447 2.2426 2.2426 2.3897 2.3897 2.4859 2.4859 2.5287 2.5287 2.7493 2.7493 2.8234 2.8234 3.0106 3.0106 3.1492 3.1492 3.6623 3.6623 3.6700 3.6700 9.9935 9.9935 11.1350 11.1350 11.6141 11.6141 11.8832 11.8832 12.6312 12.6312 12.7759 12.7759 12.9959 12.9959 13.0314 13.0314 13.0555 13.0555 13.3371 13.3371 13.5184 13.5184 13.5990 13.5990 13.7616 13.7616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1891-0.3124 ( 10196 PWs) bands (ev): -16.3957 -16.3957 -16.3584 -16.3584 -16.0053 -16.0053 -15.7167 -15.7167 -15.3298 -15.3298 -15.1207 -15.1207 -14.4685 -14.4685 -14.4509 -14.4509 -14.3975 -14.3975 -14.2231 -14.2231 -14.1264 -14.1264 -14.0813 -14.0813 -13.7929 -13.7929 -13.7489 -13.7489 -13.2886 -13.2886 -13.2617 -13.2617 -5.4788 -5.4788 -5.4146 -5.4146 -4.5905 -4.5905 -3.9724 -3.9724 -3.3130 -3.3130 -2.8537 -2.8537 -2.6873 -2.6873 -2.4711 -2.4711 -2.3960 -2.3960 -2.3189 -2.3189 -2.2189 -2.2189 -2.0820 -2.0820 -1.7965 -1.7965 -1.4764 -1.4764 -1.3986 -1.3986 -1.3392 -1.3392 -0.2334 -0.2334 -0.1626 -0.1626 0.1426 0.1426 0.3501 0.3501 0.4647 0.4647 0.4884 0.4884 0.6447 0.6447 0.7972 0.7972 0.8841 0.8841 0.9059 0.9059 1.1618 1.1618 1.2027 1.2027 1.5197 1.5197 1.5277 1.5277 1.6221 1.6221 1.7484 1.7484 1.7683 1.7683 1.8018 1.8018 1.9819 1.9819 2.0044 2.0044 2.0250 2.0250 2.0526 2.0526 2.2257 2.2257 2.2372 2.2372 2.4821 2.4821 2.6173 2.6173 2.8043 2.8043 2.8179 2.8179 3.0397 3.0397 3.0991 3.0991 3.6281 3.6281 3.6592 3.6592 10.6931 10.6931 10.8265 10.8265 11.0854 11.0854 11.8870 11.8870 12.6235 12.6235 12.6337 12.6337 12.9697 12.9697 13.0942 13.0942 13.2859 13.2859 13.3873 13.3873 13.4327 13.4327 13.5384 13.5384 13.6747 13.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10227 PWs) bands (ev): -16.4642 -16.4642 -16.1111 -16.1111 -15.7014 -15.7014 -15.5872 -15.5872 -15.4489 -15.4489 -15.3606 -15.3606 -14.7665 -14.7665 -14.6005 -14.6005 -14.3690 -14.3690 -14.1790 -14.1790 -14.0987 -14.0987 -14.0977 -14.0977 -13.7537 -13.7537 -13.6791 -13.6791 -13.3949 -13.3949 -13.3184 -13.3184 -5.6694 -5.6694 -5.0381 -5.0381 -4.1391 -4.1391 -4.0388 -4.0388 -3.3470 -3.3470 -3.2760 -3.2760 -2.8837 -2.8837 -2.3820 -2.3820 -2.3561 -2.3561 -2.1050 -2.1050 -2.0488 -2.0488 -1.8911 -1.8911 -1.7618 -1.7618 -1.5560 -1.5560 -1.4353 -1.4353 -1.3379 -1.3379 -0.3265 -0.3265 -0.1797 -0.1797 -0.1565 -0.1565 0.1926 0.1926 0.2450 0.2450 0.4952 0.4952 0.6976 0.6976 0.8016 0.8016 0.8042 0.8042 0.8913 0.8913 1.2784 1.2784 1.3461 1.3461 1.3894 1.3894 1.4871 1.4871 1.6121 1.6121 1.6427 1.6427 1.7918 1.7918 1.8248 1.8248 1.8803 1.8803 1.9254 1.9254 1.9832 1.9832 2.1470 2.1470 2.1689 2.1689 2.4285 2.4285 2.6309 2.6309 2.6436 2.6436 2.8729 2.8729 3.0080 3.0080 3.0365 3.0365 3.1859 3.1859 3.6320 3.6320 3.6930 3.6930 9.9620 9.9620 11.7152 11.7152 12.1056 12.1056 12.2892 12.2892 12.3359 12.3359 12.5754 12.5754 12.7158 12.7158 12.9520 12.9520 13.0620 13.0620 13.2639 13.2639 13.4468 13.4468 13.5695 13.5695 13.6258 13.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1988 ( 10196 PWs) bands (ev): -16.3754 -16.3754 -16.1824 -16.1824 -15.8117 -15.8117 -15.7394 -15.7394 -15.2852 -15.2852 -15.2284 -15.2284 -14.7329 -14.7329 -14.6380 -14.6380 -14.3357 -14.3357 -14.2180 -14.2180 -14.1398 -14.1398 -14.0821 -14.0821 -13.7467 -13.7467 -13.7094 -13.7094 -13.3744 -13.3744 -13.3365 -13.3365 -5.4750 -5.4750 -5.1160 -5.1160 -4.3273 -4.3273 -4.2066 -4.2066 -3.1878 -3.1878 -3.0343 -3.0343 -2.9680 -2.9680 -2.6680 -2.6680 -2.1991 -2.1991 -2.1269 -2.1269 -2.0667 -2.0667 -1.9120 -1.9120 -1.7237 -1.7237 -1.5903 -1.5903 -1.3400 -1.3400 -1.3090 -1.3090 -0.2613 -0.2613 -0.1852 -0.1852 -0.0140 -0.0140 0.1689 0.1689 0.3305 0.3305 0.4699 0.4699 0.5692 0.5692 0.7396 0.7396 0.7878 0.7878 0.9253 0.9253 1.1748 1.1748 1.3773 1.3773 1.4226 1.4226 1.5090 1.5090 1.5841 1.5841 1.6987 1.6987 1.7357 1.7357 1.8274 1.8274 1.8572 1.8572 1.9687 1.9687 1.9988 1.9988 2.0741 2.0741 2.1772 2.1772 2.3159 2.3159 2.6185 2.6185 2.7247 2.7247 2.8924 2.8924 2.9604 2.9604 3.0822 3.0822 3.1841 3.1841 3.6404 3.6404 3.6719 3.6719 10.3749 10.3749 11.2404 11.2404 12.0552 12.0552 12.1174 12.1174 12.4153 12.4153 12.6567 12.6567 12.6854 12.6854 12.9314 12.9314 13.1140 13.1140 13.2428 13.2428 13.4265 13.4265 13.5102 13.5102 13.6644 13.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1891-0.1136 ( 10187 PWs) bands (ev): -16.3756 -16.3756 -16.1134 -16.1134 -15.9172 -15.9172 -15.7451 -15.7451 -15.2904 -15.2904 -15.1620 -15.1620 -14.7831 -14.7831 -14.6193 -14.6193 -14.3664 -14.3664 -14.1857 -14.1857 -14.1006 -14.1006 -14.0778 -14.0778 -13.7895 -13.7895 -13.7046 -13.7046 -13.3833 -13.3833 -13.3188 -13.3188 -5.4962 -5.4962 -5.0194 -5.0194 -4.5331 -4.5331 -4.1027 -4.1027 -3.3295 -3.3295 -3.0953 -3.0953 -2.8650 -2.8650 -2.4519 -2.4519 -2.3214 -2.3214 -2.1346 -2.1346 -2.0737 -2.0737 -1.9648 -1.9648 -1.7518 -1.7518 -1.4964 -1.4964 -1.3297 -1.3297 -1.3205 -1.3205 -0.2598 -0.2598 -0.0809 -0.0809 -0.0247 -0.0247 0.2320 0.2320 0.3759 0.3759 0.4809 0.4809 0.5389 0.5389 0.7171 0.7171 0.9008 0.9008 0.9196 0.9196 1.0641 1.0641 1.3186 1.3186 1.3813 1.3813 1.4519 1.4519 1.5991 1.5991 1.6792 1.6792 1.7997 1.7997 1.8847 1.8847 1.9350 1.9350 1.9602 1.9602 2.0555 2.0555 2.0880 2.0880 2.2129 2.2129 2.3100 2.3100 2.6209 2.6209 2.7108 2.7108 2.7931 2.7931 2.8727 2.8727 3.0282 3.0282 3.1853 3.1853 3.5729 3.5729 3.6483 3.6483 10.4860 10.4860 11.6123 11.6123 11.6398 11.6398 11.8848 11.8848 12.4024 12.4024 12.7135 12.7135 12.7456 12.7456 13.0733 13.0733 13.1381 13.1381 13.3704 13.3704 13.4950 13.4950 13.5995 13.5995 13.8165 13.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1891 0.0852 ( 10189 PWs) bands (ev): -16.3836 -16.3836 -16.2054 -16.2054 -15.7189 -15.7189 -15.6666 -15.6666 -15.3782 -15.3782 -15.3471 -15.3471 -14.6954 -14.6954 -14.6219 -14.6219 -14.3061 -14.3061 -14.1842 -14.1842 -14.1645 -14.1645 -14.1027 -14.1027 -13.7457 -13.7457 -13.7048 -13.7048 -13.3722 -13.3722 -13.3335 -13.3335 -5.5257 -5.5257 -5.2059 -5.2059 -4.1336 -4.1336 -4.0623 -4.0623 -3.3545 -3.3545 -3.3142 -3.3142 -2.8083 -2.8083 -2.6161 -2.6161 -2.1784 -2.1784 -2.1038 -2.1038 -2.0532 -2.0532 -1.9543 -1.9543 -1.6771 -1.6771 -1.6023 -1.6023 -1.3888 -1.3888 -1.3500 -1.3500 -0.2328 -0.2328 -0.1459 -0.1459 0.0335 0.0335 0.1117 0.1117 0.2352 0.2352 0.5222 0.5222 0.6121 0.6121 0.7459 0.7459 0.8666 0.8666 0.9630 0.9630 1.2580 1.2580 1.3096 1.3096 1.4247 1.4247 1.4948 1.4948 1.5434 1.5434 1.6552 1.6552 1.7796 1.7796 1.8478 1.8478 1.9288 1.9288 1.9524 1.9524 2.0329 2.0329 2.1241 2.1241 2.2419 2.2419 2.3859 2.3859 2.6077 2.6077 2.6409 2.6409 2.7614 2.7614 2.8570 2.8570 3.0666 3.0666 3.1269 3.1269 3.6263 3.6263 3.6576 3.6576 10.4063 10.4063 11.3700 11.3700 11.8383 11.8383 12.0069 12.0069 12.4754 12.4754 12.5970 12.5970 12.7733 12.7733 12.9844 12.9844 13.1891 13.1891 13.3319 13.3319 13.6109 13.6109 13.6822 13.6822 13.7703 13.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1891-0.3124 ( 10194 PWs) bands (ev): -16.2821 -16.2821 -16.2410 -16.2410 -15.9483 -15.9483 -15.6492 -15.6492 -15.3621 -15.3621 -15.1461 -15.1461 -14.7153 -14.7153 -14.6442 -14.6442 -14.3235 -14.3235 -14.2001 -14.2001 -14.1405 -14.1405 -14.0968 -14.0968 -13.7606 -13.7606 -13.7218 -13.7218 -13.3647 -13.3647 -13.3382 -13.3382 -5.3206 -5.3206 -5.2352 -5.2352 -4.5769 -4.5769 -3.9014 -3.9014 -3.5159 -3.5159 -2.9633 -2.9633 -2.8639 -2.8639 -2.6578 -2.6578 -2.2112 -2.2112 -2.1321 -2.1321 -2.0751 -2.0751 -1.9378 -1.9378 -1.7339 -1.7339 -1.5235 -1.5235 -1.3401 -1.3401 -1.3129 -1.3129 -0.2232 -0.2232 -0.0470 -0.0470 -0.0148 -0.0148 0.2385 0.2385 0.3631 0.3631 0.4552 0.4552 0.5463 0.5463 0.6872 0.6872 0.8000 0.8000 0.9707 0.9707 1.0639 1.0639 1.3265 1.3265 1.4400 1.4400 1.5130 1.5130 1.5840 1.5840 1.7130 1.7130 1.7507 1.7507 1.8389 1.8389 1.9375 1.9375 1.9772 1.9772 2.0690 2.0690 2.1184 2.1184 2.2038 2.2038 2.2442 2.2442 2.6003 2.6003 2.7054 2.7054 2.8008 2.8008 2.8560 2.8560 3.0622 3.0622 3.1525 3.1525 3.6069 3.6069 3.6426 3.6426 10.9885 10.9885 11.1134 11.1134 11.3529 11.3529 12.0085 12.0085 12.4294 12.4294 12.7188 12.7188 12.8786 12.8786 12.9500 12.9500 13.1003 13.1003 13.3852 13.3852 13.5126 13.5126 13.7038 13.7038 13.7561 13.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10188 PWs) bands (ev): -16.1561 -16.1561 -15.8001 -15.8001 -15.7923 -15.7923 -15.5075 -15.5075 -15.4865 -15.4865 -15.2318 -15.2318 -15.1739 -15.1739 -14.9306 -14.9306 -14.3025 -14.3025 -14.2353 -14.2353 -14.1191 -14.1191 -14.1180 -14.1180 -13.7008 -13.7008 -13.6041 -13.6041 -13.5714 -13.5714 -13.4732 -13.4732 -5.1820 -5.1820 -4.5781 -4.5781 -4.5762 -4.5762 -3.9761 -3.9761 -3.7801 -3.7801 -3.3241 -3.3241 -2.8443 -2.8443 -2.5226 -2.5226 -2.2386 -2.2386 -2.0694 -2.0694 -1.8731 -1.8731 -1.7734 -1.7734 -1.6492 -1.6492 -1.5491 -1.5491 -1.3283 -1.3283 -1.2917 -1.2917 -0.3155 -0.3155 -0.1473 -0.1473 -0.0528 -0.0528 -0.0206 -0.0206 0.3284 0.3284 0.5644 0.5644 0.5950 0.5950 0.7812 0.7812 0.9129 0.9129 0.9631 0.9631 1.0455 1.0455 1.0543 1.0543 1.1756 1.1756 1.3105 1.3105 1.5417 1.5417 1.6991 1.6991 1.7403 1.7403 1.7668 1.7668 1.7873 1.7873 1.8866 1.8866 2.0087 2.0087 2.0106 2.0106 2.3473 2.3473 2.4299 2.4299 2.8084 2.8084 2.8772 2.8772 2.9051 2.9051 2.9855 2.9855 3.2127 3.2127 3.3359 3.3359 3.4773 3.4773 3.5886 3.5886 10.9961 10.9961 11.7858 11.7858 11.9794 11.9794 12.0204 12.0204 12.5094 12.5094 12.7995 12.7995 12.9444 12.9444 13.0427 13.0427 13.1221 13.1221 13.2888 13.2888 13.3155 13.3155 13.6892 13.6892 13.8981 13.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1988 ( 10181 PWs) bands (ev): -16.0761 -16.0761 -15.8827 -15.8827 -15.7800 -15.7800 -15.7124 -15.7124 -15.2793 -15.2793 -15.2414 -15.2414 -15.1219 -15.1219 -14.9874 -14.9874 -14.2674 -14.2674 -14.2112 -14.2112 -14.1618 -14.1618 -14.1251 -14.1251 -13.6809 -13.6809 -13.6345 -13.6345 -13.5443 -13.5443 -13.4967 -13.4967 -5.0362 -5.0362 -4.7152 -4.7152 -4.5312 -4.5312 -4.3551 -4.3551 -3.3625 -3.3625 -3.2406 -3.2406 -2.9668 -2.9668 -2.8134 -2.8134 -2.0689 -2.0689 -2.0308 -2.0308 -1.8467 -1.8467 -1.7428 -1.7428 -1.6387 -1.6387 -1.5724 -1.5724 -1.2604 -1.2604 -1.2530 -1.2530 -0.2533 -0.2533 -0.1890 -0.1890 -0.0626 -0.0626 0.1579 0.1579 0.3781 0.3781 0.4040 0.4040 0.4734 0.4734 0.6150 0.6150 0.7691 0.7691 0.8207 0.8207 1.1078 1.1078 1.1178 1.1178 1.3311 1.3311 1.4240 1.4240 1.5576 1.5576 1.6950 1.6950 1.7477 1.7477 1.7931 1.7931 1.8317 1.8317 1.8894 1.8894 1.9411 1.9411 2.0394 2.0394 2.2251 2.2251 2.3044 2.3044 2.8412 2.8412 2.8584 2.8584 2.9603 2.9603 3.0150 3.0150 3.2670 3.2670 3.3289 3.3289 3.5182 3.5182 3.5664 3.5664 11.2375 11.2375 11.6793 11.6793 11.8767 11.8767 11.9240 11.9240 12.6439 12.6439 12.7803 12.7803 12.9400 12.9400 12.9955 12.9955 13.1617 13.1617 13.3105 13.3105 13.5396 13.5396 13.7779 13.7779 13.7939 13.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1891-0.1136 ( 10162 PWs) bands (ev): -16.0939 -16.0939 -15.8827 -15.8827 -15.7876 -15.7876 -15.6035 -15.6035 -15.3721 -15.3721 -15.2216 -15.2216 -15.1590 -15.1590 -14.9793 -14.9793 -14.3051 -14.3051 -14.2438 -14.2438 -14.1091 -14.1091 -14.1009 -14.1009 -13.6946 -13.6946 -13.6177 -13.6177 -13.5487 -13.5487 -13.4767 -13.4767 -5.1168 -5.1168 -4.7392 -4.7392 -4.5679 -4.5679 -4.0415 -4.0415 -3.7216 -3.7216 -3.4474 -3.4474 -2.6950 -2.6950 -2.5499 -2.5499 -2.2138 -2.2138 -2.1184 -2.1184 -1.7978 -1.7978 -1.7348 -1.7348 -1.6329 -1.6329 -1.5494 -1.5494 -1.2309 -1.2309 -1.2168 -1.2168 -0.1443 -0.1443 -0.1101 -0.1101 -0.0625 -0.0625 0.0730 0.0730 0.2211 0.2211 0.3413 0.3413 0.4871 0.4871 0.5682 0.5682 0.8781 0.8781 0.9841 0.9841 1.0271 1.0271 1.0871 1.0871 1.2060 1.2060 1.2622 1.2622 1.5949 1.5949 1.6583 1.6583 1.7666 1.7666 1.8464 1.8464 1.9075 1.9075 1.9457 1.9457 2.0928 2.0928 2.1499 2.1499 2.2548 2.2548 2.3226 2.3226 2.7489 2.7489 2.7738 2.7738 2.9418 2.9418 2.9943 2.9943 3.2121 3.2121 3.3172 3.3172 3.4458 3.4458 3.5528 3.5528 11.3106 11.3106 11.6948 11.6948 11.8524 11.8524 12.1045 12.1045 12.4973 12.4973 12.5769 12.5769 12.9020 12.9020 13.1742 13.1742 13.2824 13.2824 13.5005 13.5005 13.5676 13.5676 13.6489 13.6489 13.7738 13.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1891 0.0852 ( 10162 PWs) bands (ev): -16.0838 -16.0838 -15.9122 -15.9122 -15.7506 -15.7506 -15.6378 -15.6378 -15.3695 -15.3695 -15.2699 -15.2699 -15.0859 -15.0859 -14.9733 -14.9733 -14.2604 -14.2604 -14.2132 -14.2132 -14.1760 -14.1760 -14.1458 -14.1458 -13.6710 -13.6710 -13.6243 -13.6243 -13.5361 -13.5361 -13.4887 -13.4887 -5.0705 -5.0705 -4.7806 -4.7806 -4.5090 -4.5090 -4.2877 -4.2877 -3.4260 -3.4260 -3.1353 -3.1353 -3.0386 -3.0386 -2.7876 -2.7876 -2.0127 -2.0127 -1.9660 -1.9660 -1.8352 -1.8352 -1.7874 -1.7874 -1.6437 -1.6437 -1.5993 -1.5993 -1.3099 -1.3099 -1.3018 -1.3018 -0.2789 -0.2789 -0.1964 -0.1964 -0.0281 -0.0281 0.0869 0.0869 0.2540 0.2540 0.3656 0.3656 0.6431 0.6431 0.6863 0.6863 0.8775 0.8775 0.9625 0.9625 1.0221 1.0221 1.1318 1.1318 1.3235 1.3235 1.3785 1.3785 1.5595 1.5595 1.6063 1.6063 1.6802 1.6802 1.7572 1.7572 1.8094 1.8094 1.8887 1.8887 2.1158 2.1158 2.1261 2.1261 2.3893 2.3893 2.4576 2.4576 2.8133 2.8133 2.8331 2.8331 2.8470 2.8470 2.8823 2.8823 3.1906 3.1906 3.2595 3.2595 3.4872 3.4872 3.5430 3.5430 11.2583 11.2583 11.7018 11.7018 11.9404 11.9404 11.9611 11.9611 12.5904 12.5904 12.6322 12.6322 12.7893 12.7893 12.9799 12.9799 13.2838 13.2838 13.3513 13.3513 13.4791 13.4791 13.5507 13.5507 13.9650 13.9651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1891-0.3124 ( 10177 PWs) bands (ev): -16.0097 -16.0097 -15.9348 -15.9348 -15.8597 -15.8597 -15.6184 -15.6184 -15.3619 -15.3619 -15.1916 -15.1916 -15.0991 -15.0991 -15.0177 -15.0177 -14.2708 -14.2708 -14.2193 -14.2193 -14.1516 -14.1516 -14.1303 -14.1303 -13.6695 -13.6695 -13.6391 -13.6391 -13.5251 -13.5251 -13.4990 -13.4990 -4.9806 -4.9806 -4.7846 -4.7846 -4.6807 -4.6807 -4.2177 -4.2177 -3.5031 -3.5031 -3.2467 -3.2467 -2.8716 -2.8716 -2.7703 -2.7703 -2.0783 -2.0783 -2.0440 -2.0440 -1.7569 -1.7569 -1.6869 -1.6869 -1.6518 -1.6518 -1.6176 -1.6176 -1.2490 -1.2490 -1.2318 -1.2318 -0.2389 -0.2389 -0.1004 -0.1004 -0.0360 -0.0360 0.1514 0.1514 0.2330 0.2330 0.3077 0.3077 0.5063 0.5063 0.5746 0.5746 0.7272 0.7272 0.9169 0.9169 1.0939 1.0939 1.1643 1.1643 1.2726 1.2726 1.3643 1.3643 1.5605 1.5605 1.6802 1.6802 1.7655 1.7655 1.8084 1.8084 1.8671 1.8671 1.9099 1.9099 2.0690 2.0690 2.1029 2.1029 2.2832 2.2832 2.3868 2.3868 2.7139 2.7139 2.8125 2.8125 2.9327 2.9327 2.9661 2.9661 3.2329 3.2329 3.2817 3.2817 3.4954 3.4954 3.5386 3.5386 11.5021 11.5021 11.6317 11.6317 11.7535 11.7535 12.0635 12.0635 12.5221 12.5221 12.5407 12.5407 12.8817 12.8817 13.0959 13.0959 13.2495 13.2495 13.4480 13.4480 13.5527 13.5527 13.5850 13.5850 13.9311 13.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3422 ev ! total energy = -611.83971596 Ry Harris-Foulkes estimate = -611.83971596 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -251.62831836 Ry hartree contribution = 199.53591814 Ry xc contribution = -173.30083571 Ry ewald contribution = -386.44648003 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SiO2.save init_run : 11.94s CPU 6.74s WALL ( 1 calls) electrons : 499.13s CPU 347.52s WALL ( 1 calls) Called by init_run: wfcinit : 10.24s CPU 5.67s WALL ( 1 calls) potinit : 0.29s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 393.80s CPU 290.88s WALL ( 22 calls) sum_band : 92.22s CPU 48.70s WALL ( 22 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 23 calls) v_h : 0.04s CPU 0.02s WALL ( 23 calls) v_xc : 0.43s CPU 0.22s WALL ( 23 calls) newd : 12.32s CPU 7.04s WALL ( 23 calls) mix_rho : 0.43s CPU 0.23s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.88s CPU 0.99s WALL ( 675 calls) cegterg : 372.21s CPU 279.63s WALL ( 330 calls) Called by sum_band: sum_band:bec : 12.94s CPU 6.55s WALL ( 330 calls) addusdens : 4.17s CPU 2.76s WALL ( 22 calls) Called by *egterg: h_psi : 240.94s CPU 162.54s WALL ( 1293 calls) s_psi : 33.02s CPU 25.10s WALL ( 1293 calls) g_psi : 0.39s CPU 0.32s WALL ( 948 calls) cdiaghg : 60.05s CPU 58.42s WALL ( 1278 calls) cegterg:over : 12.58s CPU 12.50s WALL ( 948 calls) cegterg:upda : 12.67s CPU 10.49s WALL ( 948 calls) cegterg:last : 4.16s CPU 4.09s WALL ( 336 calls) cdiaghg:chol : 3.80s CPU 3.77s WALL ( 1278 calls) cdiaghg:inve : 2.87s CPU 2.82s WALL ( 1278 calls) cdiaghg:para : 5.30s CPU 5.27s WALL ( 2556 calls) Called by h_psi: h_psi:vloc : 174.70s CPU 115.98s WALL ( 1293 calls) h_psi:vnl : 65.34s CPU 45.95s WALL ( 1293 calls) add_vuspsi : 34.06s CPU 23.86s WALL ( 1293 calls) General routines calbec : 50.34s CPU 31.81s WALL ( 1623 calls) fft : 1.18s CPU 0.61s WALL ( 697 calls) ffts : 0.18s CPU 0.08s WALL ( 180 calls) fftw : 210.76s CPU 132.89s WALL ( 653024 calls) interpolate : 0.43s CPU 0.22s WALL ( 180 calls) Parallel routines fft_scatter : 79.64s CPU 53.95s WALL ( 653901 calls) PWSCF : 8m36.02s CPU 6m 9.61s WALL This run was terminated on: 1:33:59 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=