Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 24 7 1942 837 125 Max 43 25 8 1949 862 131 Sum 3085 1763 505 140135 61047 9289 bravais-lattice index = 14 lattice parameter (alat) = 9.4781 a.u. unit-cell volume = 1402.6274 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 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)= 9.478110 celldm(2)= 1.380931 celldm(3)= 1.412314 celldm(4)= -0.390024 celldm(5)= -0.125801 celldm(6)= -0.298841 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.412679 1.317827 0.000000 ) a(3) = ( -0.177670 -0.632851 1.250025 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.313151 0.300672 ) b(2) = ( 0.000000 0.758825 0.384171 ) b(3) = ( 0.000000 0.000000 0.799984 ) 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 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. # 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.1999960), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.3999920), wk = 0.0125000 k( 4) = ( 0.0000000 0.1897062 0.0960427), wk = 0.0250000 k( 5) = ( 0.0000000 0.1897062 0.2960387), wk = 0.0250000 k( 6) = ( 0.0000000 0.1897062 -0.3039493), wk = 0.0250000 k( 7) = ( 0.0000000 0.1897062 -0.1039533), wk = 0.0250000 k( 8) = ( 0.0000000 -0.3794125 -0.1920854), wk = 0.0125000 k( 9) = ( 0.0000000 -0.3794125 0.0079106), wk = 0.0250000 k( 10) = ( 0.0000000 -0.3794125 -0.5920773), wk = 0.0125000 k( 11) = ( 0.2000000 0.0626302 0.0601345), wk = 0.0250000 k( 12) = ( 0.2000000 0.0626302 0.2601305), wk = 0.0250000 k( 13) = ( 0.2000000 0.0626302 -0.3398575), wk = 0.0250000 k( 14) = ( 0.2000000 0.0626302 -0.1398615), wk = 0.0250000 k( 15) = ( 0.2000000 0.2523364 0.1561772), wk = 0.0250000 k( 16) = ( 0.2000000 0.2523364 0.3561731), wk = 0.0250000 k( 17) = ( 0.2000000 0.2523364 -0.2438148), wk = 0.0250000 k( 18) = ( 0.2000000 0.2523364 -0.0438188), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3167823 -0.1319509), wk = 0.0250000 k( 20) = ( 0.2000000 -0.3167823 0.0680451), wk = 0.0250000 k( 21) = ( 0.2000000 -0.3167823 -0.5319429), wk = 0.0250000 k( 22) = ( 0.2000000 -0.3167823 -0.3319469), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1270760 -0.0359082), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1270760 0.1640878), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1270760 -0.4359002), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1270760 -0.2359042), wk = 0.0250000 k( 27) = ( 0.4000000 0.1252604 0.1202689), wk = 0.0250000 k( 28) = ( 0.4000000 0.1252604 0.3202649), wk = 0.0250000 k( 29) = ( 0.4000000 0.1252604 -0.2797230), wk = 0.0250000 k( 30) = ( 0.4000000 0.1252604 -0.0797270), wk = 0.0250000 k( 31) = ( 0.4000000 0.3149666 0.2163116), wk = 0.0250000 k( 32) = ( 0.4000000 0.3149666 0.4163076), wk = 0.0250000 k( 33) = ( 0.4000000 0.3149666 -0.1836803), wk = 0.0250000 k( 34) = ( 0.4000000 0.3149666 0.0163156), wk = 0.0250000 k( 35) = ( 0.4000000 -0.2541521 -0.0718164), wk = 0.0250000 k( 36) = ( 0.4000000 -0.2541521 0.1281796), wk = 0.0250000 k( 37) = ( 0.4000000 -0.2541521 -0.4718084), wk = 0.0250000 k( 38) = ( 0.4000000 -0.2541521 -0.2718124), wk = 0.0250000 k( 39) = ( 0.4000000 -0.0644458 0.0242263), wk = 0.0250000 k( 40) = ( 0.4000000 -0.0644458 0.2242222), wk = 0.0250000 k( 41) = ( 0.4000000 -0.0644458 -0.3757657), wk = 0.0250000 k( 42) = ( 0.4000000 -0.0644458 -0.1757697), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 140135 G-vectors FFT dimensions: ( 60, 75, 80) Smooth grid: 61047 G-vectors FFT dimensions: ( 45, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 226, 76) NL pseudopotentials 0.32 Mb ( 113, 184) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.01 Mb ( 1943) G-vector shells 0.01 Mb ( 1943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 226, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.43 Mb ( 184, 2, 76) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 63.99959, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 30.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.7 secs total energy = -237.21653188 Ry Harris-Foulkes estimate = -239.13019437 Ry estimated scf accuracy < 2.91251524 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 3.1 total cpu time spent up to now is 27.8 secs total energy = -237.74458138 Ry Harris-Foulkes estimate = -238.41160702 Ry estimated scf accuracy < 1.16951869 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 4.4 total cpu time spent up to now is 39.1 secs total energy = -238.01108954 Ry Harris-Foulkes estimate = -238.13583016 Ry estimated scf accuracy < 0.26759244 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 3.4 total cpu time spent up to now is 48.2 secs total energy = -238.06521477 Ry Harris-Foulkes estimate = -238.08039950 Ry estimated scf accuracy < 0.03147650 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 5.4 total cpu time spent up to now is 61.5 secs total energy = -238.07669907 Ry Harris-Foulkes estimate = -238.08134065 Ry estimated scf accuracy < 0.01049402 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 3.2 total cpu time spent up to now is 70.0 secs total energy = -238.07832214 Ry Harris-Foulkes estimate = -238.07893423 Ry estimated scf accuracy < 0.00148220 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 5.5 total cpu time spent up to now is 82.9 secs total energy = -238.07883969 Ry Harris-Foulkes estimate = -238.07886450 Ry estimated scf accuracy < 0.00006374 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-08, avg # of iterations = 3.4 total cpu time spent up to now is 92.6 secs total energy = -238.07885213 Ry Harris-Foulkes estimate = -238.07885771 Ry estimated scf accuracy < 0.00001300 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 3.7 total cpu time spent up to now is 103.3 secs total energy = -238.07885555 Ry Harris-Foulkes estimate = -238.07885619 Ry estimated scf accuracy < 0.00000150 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 3.1 total cpu time spent up to now is 112.6 secs total energy = -238.07885578 Ry Harris-Foulkes estimate = -238.07885584 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 122.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7611 PWs) bands (ev): -22.6474 -22.6474 -22.3276 -22.3276 -19.9634 -19.9634 -19.6923 -19.6923 -14.1192 -14.1192 -13.9383 -13.9383 -12.6806 -12.6806 -12.4899 -12.4899 -10.9093 -10.9093 -10.5086 -10.5086 -8.3857 -8.3857 -7.7322 -7.7322 -6.4758 -6.4758 -6.1682 -6.1682 -5.7606 -5.7606 -5.6326 -5.6326 -5.5773 -5.5773 -5.4381 -5.4381 -5.2057 -5.2057 -5.1387 -5.1387 -5.0010 -5.0010 -4.9338 -4.9338 -4.6060 -4.6060 -3.3328 -3.3328 -2.4300 -2.4300 -1.8980 -1.8980 -1.6667 -1.6667 -1.5243 -1.5243 -1.2887 -1.2887 -1.0145 -1.0145 -0.7350 -0.7350 -0.6025 -0.6025 3.5935 3.5935 4.0903 4.0903 5.7246 5.7246 6.0809 6.0809 6.2728 6.2728 7.9467 7.9470 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 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 0.2000 ( 7635 PWs) bands (ev): -22.6460 -22.6460 -22.3291 -22.3291 -19.9643 -19.9643 -19.6916 -19.6916 -14.0962 -14.0962 -13.9694 -13.9694 -12.6624 -12.6624 -12.4903 -12.4903 -10.9062 -10.9062 -10.5264 -10.5264 -8.3979 -8.3979 -7.7138 -7.7138 -6.5099 -6.5099 -6.1214 -6.1214 -5.7542 -5.7542 -5.6884 -5.6884 -5.4833 -5.4833 -5.4555 -5.4555 -5.2324 -5.2324 -5.1153 -5.1153 -4.9973 -4.9973 -4.9576 -4.9576 -4.6022 -4.6022 -3.3880 -3.3880 -2.4082 -2.4082 -1.8950 -1.8950 -1.6690 -1.6690 -1.4959 -1.4959 -1.2688 -1.2688 -1.0274 -1.0274 -0.7362 -0.7362 -0.6462 -0.6462 3.6103 3.6103 4.0436 4.0436 5.9064 5.9064 6.0702 6.0702 6.4209 6.4209 7.8929 7.8929 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 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 0.0000-0.4000 ( 7626 PWs) bands (ev): -22.6446 -22.6446 -22.3306 -22.3306 -19.9651 -19.9651 -19.6909 -19.6909 -14.0390 -14.0390 -14.0344 -14.0344 -12.6437 -12.6437 -12.4913 -12.4913 -10.9025 -10.9025 -10.5448 -10.5448 -8.4092 -8.4092 -7.6970 -7.6970 -6.5331 -6.5331 -6.0934 -6.0934 -5.7328 -5.7328 -5.7300 -5.7300 -5.4746 -5.4746 -5.4176 -5.4176 -5.1468 -5.1468 -5.0853 -5.0853 -5.0580 -5.0580 -5.0307 -5.0307 -4.5964 -4.5964 -3.4435 -3.4435 -2.3861 -2.3861 -1.8944 -1.8944 -1.5904 -1.5904 -1.5495 -1.5495 -1.2557 -1.2557 -1.0254 -1.0254 -0.7247 -0.7247 -0.7026 -0.7026 3.6312 3.6312 3.9930 3.9930 6.0400 6.0400 6.0429 6.0429 6.9399 6.9399 7.2798 7.2798 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 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 0.1897 0.0960 ( 7644 PWs) bands (ev): -22.6455 -22.6455 -22.3297 -22.3297 -19.9648 -19.9648 -19.6908 -19.6908 -14.0970 -14.0970 -13.9796 -13.9796 -12.6303 -12.6303 -12.4976 -12.4976 -10.9186 -10.9186 -10.5412 -10.5412 -8.4025 -8.4025 -7.6689 -7.6689 -6.5141 -6.5141 -6.1453 -6.1453 -5.7383 -5.7383 -5.6294 -5.6294 -5.5905 -5.5905 -5.4813 -5.4813 -5.2013 -5.2013 -5.1117 -5.1117 -4.9982 -4.9982 -4.9490 -4.9490 -4.5726 -4.5726 -3.3564 -3.3564 -2.4180 -2.4180 -1.9822 -1.9822 -1.6577 -1.6577 -1.4209 -1.4209 -1.2912 -1.2912 -1.0618 -1.0618 -0.7639 -0.7639 -0.6153 -0.6153 3.6024 3.6024 4.1168 4.1168 5.8618 5.8618 6.0223 6.0223 6.4947 6.4947 7.8129 7.8129 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 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 0.1897 0.2960 ( 7650 PWs) bands (ev): -22.6441 -22.6441 -22.3312 -22.3312 -19.9657 -19.9657 -19.6900 -19.6900 -14.0598 -14.0598 -14.0222 -14.0222 -12.6612 -12.6612 -12.4434 -12.4434 -10.9453 -10.9453 -10.5367 -10.5367 -8.4040 -8.4040 -7.6687 -7.6687 -6.5314 -6.5314 -6.1141 -6.1141 -5.7510 -5.7510 -5.6650 -5.6650 -5.5480 -5.5480 -5.4366 -5.4366 -5.2019 -5.2019 -5.0685 -5.0685 -5.0524 -5.0524 -4.9498 -4.9498 -4.5906 -4.5906 -3.4083 -3.4083 -2.3886 -2.3886 -1.9941 -1.9941 -1.6338 -1.6338 -1.4186 -1.4186 -1.2674 -1.2674 -1.0623 -1.0623 -0.7826 -0.7826 -0.6441 -0.6441 3.5704 3.5704 4.1187 4.1187 5.7965 5.7965 6.3332 6.3332 6.7471 6.7471 7.5261 7.5262 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 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 0.1897-0.3039 ( 7635 PWs) bands (ev): -22.6453 -22.6453 -22.3297 -22.3297 -19.9654 -19.9654 -19.6910 -19.6910 -14.0692 -14.0692 -14.0049 -14.0049 -12.6755 -12.6755 -12.4453 -12.4453 -10.9507 -10.9507 -10.5197 -10.5197 -8.3961 -8.3961 -7.6925 -7.6925 -6.5182 -6.5182 -6.1293 -6.1293 -5.7482 -5.7482 -5.6980 -5.6980 -5.4816 -5.4816 -5.4221 -5.4221 -5.1382 -5.1382 -5.0945 -5.0945 -5.0609 -5.0609 -4.9698 -4.9698 -4.6282 -4.6282 -3.3881 -3.3881 -2.3897 -2.3897 -1.9590 -1.9590 -1.7742 -1.7742 -1.4046 -1.4046 -1.2686 -1.2686 -1.0457 -1.0457 -0.7959 -0.7959 -0.5992 -0.5992 3.5409 3.5409 4.1617 4.1617 5.8543 5.8543 6.3339 6.3339 6.8395 6.8395 7.5456 7.5456 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 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 0.1897-0.1040 ( 7642 PWs) bands (ev): -22.6467 -22.6467 -22.3282 -22.3282 -19.9645 -19.9645 -19.6917 -19.6917 -14.0989 -14.0989 -13.9697 -13.9697 -12.6489 -12.6489 -12.4950 -12.4950 -10.9252 -10.9252 -10.5233 -10.5233 -8.3944 -8.3944 -7.6937 -7.6937 -6.4921 -6.4921 -6.1734 -6.1734 -5.7309 -5.7309 -5.6711 -5.6711 -5.5205 -5.5205 -5.4632 -5.4632 -5.1459 -5.1459 -5.1289 -5.1289 -5.0111 -5.0111 -4.9684 -4.9684 -4.6043 -4.6043 -3.3373 -3.3373 -2.4166 -2.4166 -1.9473 -1.9473 -1.7909 -1.7909 -1.4021 -1.4021 -1.3113 -1.3113 -1.0396 -1.0396 -0.7792 -0.7792 -0.5696 -0.5696 3.5698 3.5698 4.1627 4.1627 5.9308 5.9308 6.1317 6.1317 6.3923 6.3923 7.7905 7.7905 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 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 = 0.0000-0.3794-0.1921 ( 7662 PWs) bands (ev): -22.6435 -22.6435 -22.3319 -22.3319 -19.9663 -19.9663 -19.6892 -19.6892 -14.0718 -14.0718 -14.0187 -14.0187 -12.6720 -12.6720 -12.4014 -12.4014 -10.9868 -10.9868 -10.5308 -10.5308 -8.3988 -8.3988 -7.6397 -7.6397 -6.5311 -6.5311 -6.1314 -6.1314 -5.7393 -5.7393 -5.6751 -5.6751 -5.6137 -5.6137 -5.4174 -5.4174 -5.1737 -5.1737 -5.0863 -5.0863 -5.0267 -5.0267 -4.9430 -4.9430 -4.5810 -4.5810 -3.3743 -3.3743 -2.3861 -2.3861 -2.0924 -2.0924 -1.6481 -1.6481 -1.3212 -1.3212 -1.2456 -1.2456 -1.1351 -1.1351 -0.8114 -0.8114 -0.6161 -0.6161 3.5365 3.5365 4.2196 4.2196 5.7023 5.7023 6.5825 6.5825 6.8966 6.8966 6.9460 6.9460 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 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 = 0.0000-0.3794 0.0079 ( 7641 PWs) bands (ev): -22.6447 -22.6447 -22.3303 -22.3303 -19.9660 -19.9660 -19.6901 -19.6901 -14.0650 -14.0650 -14.0199 -14.0199 -12.6496 -12.6496 -12.4460 -12.4460 -10.9640 -10.9640 -10.5341 -10.5341 -8.4004 -8.4004 -7.6476 -7.6476 -6.5228 -6.5228 -6.1537 -6.1537 -5.7375 -5.7375 -5.6463 -5.6463 -5.5654 -5.5654 -5.4483 -5.4483 -5.1174 -5.1174 -5.1146 -5.1146 -5.0393 -5.0393 -4.9629 -4.9629 -4.5950 -4.5950 -3.3568 -3.3568 -2.3915 -2.3915 -2.0462 -2.0462 -1.7698 -1.7698 -1.3413 -1.3413 -1.2447 -1.2447 -1.1166 -1.1166 -0.8084 -0.8084 -0.5832 -0.5832 3.5448 3.5448 4.2240 4.2240 5.7772 5.7772 6.5136 6.5136 6.7474 6.7474 7.4150 7.4151 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 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 = 0.0000-0.3794-0.5921 ( 7622 PWs) bands (ev): -22.6459 -22.6459 -22.3288 -22.3288 -19.9657 -19.9657 -19.6911 -19.6911 -14.0568 -14.0568 -14.0225 -14.0225 -12.6113 -12.6113 -12.5061 -12.5061 -10.9414 -10.9414 -10.5377 -10.5377 -8.4020 -8.4020 -7.6561 -7.6561 -6.5071 -6.5071 -6.1763 -6.1763 -5.6992 -5.6992 -5.6549 -5.6549 -5.5292 -5.5292 -5.4864 -5.4864 -5.1327 -5.1327 -5.1054 -5.1054 -5.0272 -5.0272 -4.9544 -4.9544 -4.6096 -4.6096 -3.3413 -3.3413 -2.3937 -2.3937 -2.0007 -2.0007 -1.8742 -1.8742 -1.3721 -1.3721 -1.2491 -1.2491 -1.1037 -1.1037 -0.8109 -0.8109 -0.5475 -0.5475 3.5520 3.5520 4.2290 4.2290 5.8747 5.8747 6.4152 6.4152 6.9218 6.9218 7.1417 7.1417 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 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 0.0626 0.0601 ( 7633 PWs) bands (ev): -22.6363 -22.6363 -22.3359 -22.3359 -19.9789 -19.9789 -19.6787 -19.6787 -14.0852 -14.0852 -13.9634 -13.9634 -12.7197 -12.7197 -12.4699 -12.4699 -10.9093 -10.9093 -10.5160 -10.5160 -8.4020 -8.4020 -7.6490 -7.6490 -6.5566 -6.5566 -6.1544 -6.1544 -5.9327 -5.9327 -5.6396 -5.6396 -5.5022 -5.5022 -5.4720 -5.4720 -5.2406 -5.2406 -5.1310 -5.1310 -4.9640 -4.9640 -4.9086 -4.9086 -4.5346 -4.5346 -3.3752 -3.3752 -2.3521 -2.3521 -1.9671 -1.9671 -1.7773 -1.7773 -1.3759 -1.3759 -1.1499 -1.1499 -0.9980 -0.9980 -0.8025 -0.8025 -0.5465 -0.5465 3.6598 3.6598 3.9927 3.9927 5.8011 5.8011 6.0042 6.0042 6.5530 6.5530 7.8597 7.8597 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 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 0.0626 0.2601 ( 7636 PWs) bands (ev): -22.6345 -22.6345 -22.3378 -22.3378 -19.9798 -19.9798 -19.6778 -19.6778 -14.0617 -14.0617 -13.9950 -13.9950 -12.7173 -12.7173 -12.4464 -12.4464 -10.9434 -10.9434 -10.5031 -10.5031 -8.3967 -8.3967 -7.6662 -7.6662 -6.5482 -6.5482 -6.1347 -6.1347 -5.8885 -5.8885 -5.6507 -5.6507 -5.5140 -5.5140 -5.4390 -5.4390 -5.2858 -5.2858 -5.0875 -5.0875 -4.9625 -4.9625 -4.9433 -4.9433 -4.5954 -4.5954 -3.4034 -3.4034 -2.3223 -2.3223 -1.9420 -1.9420 -1.7107 -1.7107 -1.3764 -1.3764 -1.1436 -1.1436 -0.9918 -0.9918 -0.8071 -0.8071 -0.6366 -0.6366 3.6567 3.6567 3.9615 3.9615 5.7733 5.7733 6.3310 6.3310 6.6216 6.6216 7.9802 7.9804 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 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 0.0626-0.3399 ( 7635 PWs) bands (ev): -22.6351 -22.6351 -22.3370 -22.3370 -19.9797 -19.9797 -19.6785 -19.6785 -14.0574 -14.0574 -13.9946 -13.9946 -12.7043 -12.7043 -12.4726 -12.4726 -10.9406 -10.9406 -10.4944 -10.4944 -8.3916 -8.3916 -7.6917 -7.6917 -6.5259 -6.5259 -6.1493 -6.1493 -5.9338 -5.9338 -5.7115 -5.7115 -5.4416 -5.4416 -5.4041 -5.4041 -5.1302 -5.1302 -5.0815 -5.0815 -5.0112 -5.0112 -5.0002 -5.0002 -4.6109 -4.6109 -3.3846 -3.3846 -2.3393 -2.3393 -1.9342 -1.9342 -1.8093 -1.8093 -1.3455 -1.3455 -1.1909 -1.1909 -0.9700 -0.9700 -0.8205 -0.8205 -0.5993 -0.5993 3.6315 3.6315 3.9886 3.9886 5.8072 5.8072 6.4369 6.4369 7.0981 7.0981 7.3495 7.3495 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 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 0.0626-0.1399 ( 7642 PWs) bands (ev): -22.6369 -22.6369 -22.3351 -22.3351 -19.9788 -19.9788 -19.6794 -19.6794 -14.0819 -14.0819 -13.9620 -13.9620 -12.7057 -12.7057 -12.4969 -12.4969 -10.9074 -10.9074 -10.5068 -10.5068 -8.3971 -8.3971 -7.6754 -7.6754 -6.5259 -6.5259 -6.1741 -6.1741 -5.9759 -5.9759 -5.6777 -5.6777 -5.4996 -5.4996 -5.3902 -5.3902 -5.1575 -5.1575 -5.1123 -5.1123 -4.9912 -4.9912 -4.9293 -4.9293 -4.5493 -4.5493 -3.3561 -3.3561 -2.3687 -2.3687 -1.9681 -1.9681 -1.8573 -1.8573 -1.3533 -1.3533 -1.1984 -1.1984 -0.9776 -0.9776 -0.8130 -0.8130 -0.5160 -0.5160 3.6364 3.6364 4.0183 4.0183 5.8058 5.8058 6.2830 6.2830 6.5457 6.5457 7.8105 7.8105 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 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 0.2523 0.1562 ( 7635 PWs) bands (ev): -22.6338 -22.6338 -22.3386 -22.3386 -19.9806 -19.9806 -19.6769 -19.6769 -14.0833 -14.0833 -13.9844 -13.9844 -12.6935 -12.6935 -12.4378 -12.4378 -10.9674 -10.9674 -10.5184 -10.5184 -8.3873 -8.3873 -7.6553 -7.6553 -6.5251 -6.5251 -6.1504 -6.1504 -5.8627 -5.8627 -5.6868 -5.6868 -5.5694 -5.5694 -5.4140 -5.4140 -5.2739 -5.2739 -5.1445 -5.1445 -4.9327 -4.9327 -4.8673 -4.8673 -4.5815 -4.5815 -3.3971 -3.3971 -2.3207 -2.3207 -2.0479 -2.0479 -1.6631 -1.6631 -1.3487 -1.3487 -1.1602 -1.1602 -1.0411 -1.0411 -0.8076 -0.8076 -0.6254 -0.6254 3.5872 3.5872 4.1128 4.1128 5.7730 5.7730 6.3076 6.3076 6.6113 6.6113 7.8007 7.8012 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 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 0.2523 0.3562 ( 7632 PWs) bands (ev): -22.6343 -22.6343 -22.3378 -22.3378 -19.9804 -19.9804 -19.6776 -19.6776 -14.0619 -14.0619 -14.0041 -14.0041 -12.6428 -12.6428 -12.5059 -12.5059 -10.9420 -10.9420 -10.5245 -10.5245 -8.3875 -8.3875 -7.6629 -7.6629 -6.5240 -6.5240 -6.1587 -6.1587 -5.8636 -5.8636 -5.6774 -5.6774 -5.4982 -5.4982 -5.4474 -5.4474 -5.2313 -5.2313 -5.1000 -5.1000 -4.9857 -4.9857 -4.9213 -4.9213 -4.6145 -4.6145 -3.3736 -3.3736 -2.3154 -2.3154 -2.0084 -2.0084 -1.7249 -1.7249 -1.3757 -1.3757 -1.1701 -1.1701 -1.0196 -1.0196 -0.7977 -0.7977 -0.6322 -0.6322 3.5861 3.5861 4.1167 4.1167 5.8560 5.8560 6.4967 6.4967 6.9176 6.9176 7.5540 7.5541 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 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 0.2523-0.2438 ( 7638 PWs) bands (ev): -22.6359 -22.6359 -22.3358 -22.3358 -19.9800 -19.9800 -19.6787 -19.6787 -14.0407 -14.0407 -14.0165 -14.0165 -12.6579 -12.6579 -12.5133 -12.5133 -10.9264 -10.9264 -10.5245 -10.5245 -8.3878 -8.3878 -7.6591 -7.6591 -6.5149 -6.5149 -6.1859 -6.1859 -5.9045 -5.9045 -5.7184 -5.7184 -5.4751 -5.4751 -5.4354 -5.4354 -5.1495 -5.1495 -5.0627 -5.0627 -4.9981 -4.9981 -4.9749 -4.9749 -4.5568 -4.5568 -3.3514 -3.3514 -2.3421 -2.3421 -1.9894 -1.9894 -1.8492 -1.8492 -1.3857 -1.3857 -1.1954 -1.1954 -1.0217 -1.0217 -0.8170 -0.8170 -0.5370 -0.5370 3.5982 3.5982 4.1232 4.1232 5.9136 5.9136 6.4074 6.4074 6.9170 6.9170 7.5160 7.5161 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 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 0.2523-0.0438 ( 7618 PWs) bands (ev): -22.6354 -22.6354 -22.3366 -22.3366 -19.9801 -19.9801 -19.6780 -19.6780 -14.0713 -14.0713 -13.9875 -13.9875 -12.7061 -12.7061 -12.4480 -12.4480 -10.9517 -10.9517 -10.5182 -10.5182 -8.3878 -8.3878 -7.6505 -7.6505 -6.5254 -6.5254 -6.1642 -6.1642 -5.9039 -5.9039 -5.7531 -5.7531 -5.4928 -5.4928 -5.4291 -5.4291 -5.1931 -5.1931 -5.1366 -5.1366 -4.9501 -4.9501 -4.8899 -4.8899 -4.5288 -4.5288 -3.3716 -3.3716 -2.3485 -2.3485 -2.0292 -2.0292 -1.7963 -1.7963 -1.3547 -1.3547 -1.1817 -1.1817 -1.0404 -1.0404 -0.8159 -0.8159 -0.5409 -0.5409 3.5993 3.5993 4.1196 4.1196 5.8082 5.8082 6.3541 6.3541 6.5358 6.5358 7.5857 7.5857 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 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 = 0.2000-0.3168-0.1320 ( 7640 PWs) bands (ev): -22.6347 -22.6347 -22.3375 -22.3375 -19.9794 -19.9794 -19.6781 -19.6781 -14.0937 -14.0937 -13.9687 -13.9687 -12.6232 -12.6232 -12.5460 -12.5460 -10.9122 -10.9122 -10.5301 -10.5301 -8.3826 -8.3826 -7.7020 -7.7020 -6.4916 -6.4916 -6.1372 -6.1372 -5.8200 -5.8200 -5.6450 -5.6450 -5.6039 -5.6039 -5.4476 -5.4476 -5.2265 -5.2265 -5.0861 -5.0861 -4.9746 -4.9746 -4.9519 -4.9519 -4.6073 -4.6073 -3.3763 -3.3763 -2.3363 -2.3363 -2.0317 -2.0317 -1.5909 -1.5909 -1.4633 -1.4633 -1.1922 -1.1922 -1.0264 -1.0264 -0.7358 -0.7358 -0.6722 -0.6722 3.5834 3.5834 4.1155 4.1155 6.0007 6.0007 6.3564 6.3564 6.9968 6.9968 7.1115 7.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3168 0.0680 ( 7630 PWs) bands (ev): -22.6363 -22.6363 -22.3355 -22.3355 -19.9790 -19.9790 -19.6793 -19.6793 -14.0852 -14.0852 -13.9670 -13.9670 -12.6954 -12.6954 -12.4924 -12.4924 -10.9185 -10.9185 -10.5120 -10.5120 -8.3718 -8.3718 -7.7084 -7.7084 -6.4893 -6.4893 -6.1760 -6.1760 -5.8191 -5.8191 -5.6964 -5.6964 -5.4987 -5.4987 -5.4315 -5.4315 -5.1971 -5.1971 -5.0763 -5.0763 -5.0260 -5.0260 -4.9900 -4.9900 -4.6027 -4.6027 -3.3474 -3.3474 -2.3349 -2.3349 -1.9892 -1.9892 -1.7242 -1.7242 -1.4748 -1.4748 -1.1941 -1.1941 -1.0169 -1.0169 -0.7694 -0.7694 -0.5818 -0.5818 3.5772 3.5772 4.1493 4.1493 6.1169 6.1169 6.2646 6.2646 6.8040 6.8040 7.6772 7.8179 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 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 = 0.2000-0.3168-0.5319 ( 7627 PWs) bands (ev): -22.6356 -22.6356 -22.3363 -22.3363 -19.9796 -19.9796 -19.6788 -19.6788 -14.0579 -14.0579 -13.9976 -13.9976 -12.7077 -12.7077 -12.4663 -12.4663 -10.9288 -10.9288 -10.5177 -10.5177 -8.3789 -8.3789 -7.6907 -7.6907 -6.5057 -6.5057 -6.1315 -6.1315 -5.8203 -5.8203 -5.7514 -5.7514 -5.5273 -5.5273 -5.4215 -5.4215 -5.2389 -5.2389 -5.0707 -5.0707 -4.9973 -4.9973 -4.9332 -4.9332 -4.5729 -4.5729 -3.3752 -3.3752 -2.3268 -2.3268 -2.0107 -2.0107 -1.7151 -1.7151 -1.4722 -1.4722 -1.1655 -1.1655 -1.0392 -1.0392 -0.7813 -0.7813 -0.5949 -0.5949 3.5401 3.5401 4.1629 4.1629 6.0101 6.0101 6.2866 6.2866 7.0837 7.0837 7.3641 7.3642 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 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 = 0.2000-0.3168-0.3319 ( 7637 PWs) bands (ev): -22.6340 -22.6340 -22.3383 -22.3383 -19.9801 -19.9801 -19.6776 -19.6776 -14.0704 -14.0704 -13.9953 -13.9953 -12.6537 -12.6537 -12.5017 -12.5017 -10.9229 -10.9229 -10.5356 -10.5356 -8.3890 -8.3890 -7.6859 -7.6859 -6.4995 -6.4995 -6.1166 -6.1166 -5.8131 -5.8131 -5.7241 -5.7241 -5.5829 -5.5829 -5.4374 -5.4374 -5.2115 -5.2115 -5.1428 -5.1428 -4.9503 -4.9503 -4.9082 -4.9082 -4.5742 -4.5742 -3.4032 -3.4032 -2.3259 -2.3259 -2.0549 -2.0549 -1.5746 -1.5746 -1.4616 -1.4616 -1.1734 -1.1734 -1.0438 -1.0438 -0.7618 -0.7618 -0.6709 -0.6709 3.5446 3.5446 4.1304 4.1304 5.9431 5.9431 6.3407 6.3407 6.9779 6.9779 7.4662 7.4662 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 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 = 0.2000-0.1271-0.0359 ( 7639 PWs) bands (ev): -22.6372 -22.6372 -22.3348 -22.3348 -19.9778 -19.9778 -19.6800 -19.6800 -14.1032 -14.1032 -13.9355 -13.9355 -12.7359 -12.7359 -12.4835 -12.4835 -10.8996 -10.8996 -10.4942 -10.4942 -8.3809 -8.3809 -7.7246 -7.7246 -6.5020 -6.5020 -6.1684 -6.1684 -5.8955 -5.8955 -5.6485 -5.6485 -5.4918 -5.4918 -5.4321 -5.4321 -5.1862 -5.1862 -5.0902 -5.0902 -5.0386 -5.0386 -4.9691 -4.9691 -4.5896 -4.5896 -3.3513 -3.3513 -2.3657 -2.3657 -1.9357 -1.9357 -1.7696 -1.7696 -1.4234 -1.4234 -1.2171 -1.2171 -0.9622 -0.9622 -0.7713 -0.7713 -0.5545 -0.5545 3.6053 3.6053 4.0521 4.0521 5.9334 5.9334 6.2571 6.2571 6.4365 6.4365 7.9650 7.9650 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 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 = 0.2000-0.1271 0.1641 ( 7632 PWs) bands (ev): -22.6365 -22.6365 -22.3355 -22.3355 -19.9784 -19.9784 -19.6795 -19.6795 -14.0763 -14.0763 -13.9690 -13.9690 -12.7216 -12.7216 -12.4873 -12.4873 -10.8863 -10.8863 -10.5161 -10.5161 -8.3934 -8.3934 -7.6890 -7.6890 -6.5381 -6.5381 -6.1307 -6.1307 -5.8577 -5.8577 -5.6466 -5.6466 -5.4954 -5.4954 -5.4702 -5.4702 -5.2239 -5.2239 -5.1081 -5.1081 -5.0422 -5.0422 -4.9531 -4.9531 -4.5741 -4.5741 -3.3778 -3.3778 -2.3364 -2.3364 -1.9244 -1.9244 -1.7302 -1.7302 -1.4609 -1.4609 -1.1688 -1.1688 -0.9785 -0.9785 -0.7662 -0.7662 -0.6035 -0.6035 3.5798 3.5798 4.0570 4.0570 5.9967 5.9967 6.2639 6.2639 6.4557 6.4557 7.9189 7.9189 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 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 = 0.2000-0.1271-0.4359 ( 7623 PWs) bands (ev): -22.6347 -22.6347 -22.3375 -22.3375 -19.9793 -19.9793 -19.6786 -19.6786 -14.0356 -14.0356 -14.0191 -14.0191 -12.6834 -12.6834 -12.5037 -12.5037 -10.8992 -10.8992 -10.5204 -10.5204 -8.3984 -8.3984 -7.6964 -7.6964 -6.5236 -6.5236 -6.0980 -6.0980 -5.8555 -5.8555 -5.6918 -5.6918 -5.5077 -5.5077 -5.4745 -5.4745 -5.1893 -5.1893 -5.0956 -5.0956 -5.0093 -5.0093 -4.9624 -4.9624 -4.5912 -4.5912 -3.4130 -3.4130 -2.3296 -2.3296 -1.9494 -1.9494 -1.6498 -1.6498 -1.4517 -1.4517 -1.1735 -1.1735 -0.9862 -0.9862 -0.7541 -0.7541 -0.6869 -0.6869 3.5948 3.5948 3.9995 3.9995 5.9780 5.9780 6.2332 6.2332 7.0796 7.0796 7.6188 7.6188 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 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 = 0.2000-0.1271-0.2359 ( 7623 PWs) bands (ev): -22.6355 -22.6355 -22.3367 -22.3367 -19.9787 -19.9787 -19.6791 -19.6791 -14.0883 -14.0883 -13.9600 -13.9600 -12.6996 -12.6996 -12.4977 -12.4977 -10.9122 -10.9122 -10.4987 -10.4987 -8.3863 -8.3863 -7.7307 -7.7307 -6.4939 -6.4939 -6.1209 -6.1209 -5.9043 -5.9043 -5.6996 -5.6996 -5.4996 -5.4996 -5.4337 -5.4337 -5.1484 -5.1484 -5.0855 -5.0855 -5.0189 -5.0189 -4.9574 -4.9574 -4.6077 -4.6077 -3.3873 -3.3873 -2.3604 -2.3604 -1.9553 -1.9553 -1.7204 -1.7204 -1.3863 -1.3863 -1.2177 -1.2177 -0.9782 -0.9782 -0.7744 -0.7744 -0.6206 -0.6206 3.6234 3.6234 3.9915 3.9915 5.9229 5.9229 6.3051 6.3051 6.8243 6.8243 7.7134 7.7136 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 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 0.1253 0.1203 ( 7637 PWs) bands (ev): -22.6168 -22.6168 -22.3508 -22.3508 -20.0014 -20.0014 -19.6592 -19.6592 -14.0875 -14.0875 -13.9429 -13.9429 -12.7205 -12.7205 -12.5064 -12.5064 -10.9326 -10.9326 -10.5002 -10.5002 -8.3647 -8.3647 -7.6889 -7.6889 -6.5046 -6.5046 -6.1231 -6.1231 -6.0911 -6.0911 -5.6955 -5.6955 -5.6039 -5.6039 -5.4188 -5.4188 -5.2915 -5.2915 -4.9986 -4.9986 -4.9444 -4.9444 -4.8894 -4.8894 -4.5747 -4.5747 -3.4302 -3.4302 -2.1810 -2.1810 -2.0381 -2.0381 -1.6945 -1.6945 -1.4011 -1.4011 -0.9954 -0.9954 -0.9194 -0.9194 -0.7905 -0.7905 -0.6331 -0.6331 3.7314 3.7314 3.8707 3.8707 5.9465 5.9465 6.4905 6.4905 6.6856 6.6856 7.6164 7.6164 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 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 0.1253 0.3203 ( 7643 PWs) bands (ev): -22.6169 -22.6169 -22.3506 -22.3506 -20.0014 -20.0014 -19.6596 -19.6596 -14.0673 -14.0673 -13.9642 -13.9642 -12.6632 -12.6632 -12.5723 -12.5723 -10.9132 -10.9132 -10.5089 -10.5089 -8.3657 -8.3657 -7.6830 -7.6830 -6.5000 -6.5000 -6.1900 -6.1900 -6.0424 -6.0424 -5.6933 -5.6933 -5.5575 -5.5575 -5.4469 -5.4469 -5.2683 -5.2683 -5.0235 -5.0235 -4.9465 -4.9465 -4.9123 -4.9123 -4.5739 -4.5739 -3.3995 -3.3995 -2.1830 -2.1830 -2.0322 -2.0322 -1.6739 -1.6739 -1.4420 -1.4420 -1.0210 -1.0210 -0.9072 -0.9072 -0.7762 -0.7762 -0.6550 -0.6550 3.7393 3.7393 3.8585 3.8585 6.0182 6.0182 6.3886 6.3886 7.0411 7.0411 7.7666 7.7666 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 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 0.1253-0.2797 ( 7629 PWs) bands (ev): -22.6185 -22.6185 -22.3485 -22.3485 -20.0009 -20.0009 -19.6609 -19.6609 -14.0207 -14.0207 -14.0002 -14.0002 -12.7303 -12.7303 -12.5270 -12.5270 -10.9049 -10.9049 -10.5033 -10.5033 -8.3608 -8.3608 -7.6676 -7.6676 -6.5167 -6.5167 -6.2225 -6.2225 -6.1165 -6.1165 -5.7391 -5.7391 -5.4492 -5.4492 -5.4166 -5.4166 -5.1517 -5.1517 -5.1040 -5.1040 -4.9733 -4.9733 -4.9402 -4.9402 -4.4973 -4.4973 -3.3617 -3.3617 -2.2152 -2.2152 -2.0444 -2.0444 -1.8178 -1.8178 -1.4305 -1.4305 -1.0346 -1.0346 -0.9173 -0.9173 -0.8084 -0.8084 -0.5264 -0.5264 3.7470 3.7470 3.8735 3.8735 6.0224 6.0224 6.3541 6.3541 7.4805 7.4805 7.5029 7.5029 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 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 0.1253-0.0797 ( 7643 PWs) bands (ev): -22.6185 -22.6185 -22.3487 -22.3487 -20.0009 -20.0009 -19.6605 -19.6605 -14.0615 -14.0615 -13.9583 -13.9583 -12.7648 -12.7648 -12.4841 -12.4841 -10.9240 -10.9240 -10.4947 -10.4947 -8.3600 -8.3600 -7.6727 -7.6727 -6.5257 -6.5257 -6.1726 -6.1726 -6.1347 -6.1347 -5.7521 -5.7521 -5.4828 -5.4828 -5.4132 -5.4132 -5.1939 -5.1939 -5.0825 -5.0825 -4.9563 -4.9563 -4.9001 -4.9001 -4.4960 -4.4960 -3.3903 -3.3903 -2.2110 -2.2110 -2.0560 -2.0560 -1.8239 -1.8239 -1.3992 -1.3992 -1.0119 -1.0119 -0.9286 -0.9286 -0.8084 -0.8084 -0.5207 -0.5207 3.7384 3.7384 3.8860 3.8860 5.9345 5.9345 6.4745 6.4745 6.8868 6.8868 7.5356 7.5356 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 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 0.3150 0.2163 ( 7628 PWs) bands (ev): -22.6170 -22.6170 -22.3505 -22.3505 -20.0010 -20.0010 -19.6597 -19.6597 -14.0889 -14.0889 -13.9410 -13.9410 -12.6944 -12.6944 -12.5456 -12.5456 -10.9120 -10.9120 -10.5046 -10.5046 -8.3609 -8.3609 -7.7134 -7.7134 -6.4908 -6.4908 -6.1702 -6.1702 -5.9862 -5.9862 -5.6684 -5.6684 -5.5965 -5.5965 -5.4344 -5.4344 -5.2675 -5.2675 -5.1278 -5.1278 -4.9237 -4.9237 -4.8606 -4.8606 -4.5986 -4.5986 -3.4206 -3.4206 -2.1652 -2.1652 -2.0650 -2.0650 -1.6581 -1.6581 -1.4432 -1.4432 -1.0111 -1.0111 -0.9267 -0.9267 -0.7684 -0.7684 -0.6444 -0.6444 3.6635 3.6635 3.9516 3.9516 6.0668 6.0668 6.3857 6.3857 6.9345 6.9345 7.7202 7.7202 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 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 0.3150 0.4163 ( 7625 PWs) bands (ev): -22.6186 -22.6186 -22.3484 -22.3484 -20.0004 -20.0004 -19.6610 -19.6610 -14.0634 -14.0634 -13.9553 -13.9553 -12.7618 -12.7618 -12.4990 -12.4990 -10.9111 -10.9111 -10.4924 -10.4924 -8.3510 -8.3510 -7.7018 -7.7018 -6.5099 -6.5099 -6.2138 -6.2138 -6.0360 -6.0360 -5.7229 -5.7229 -5.4637 -5.4637 -5.4130 -5.4130 -5.1993 -5.1993 -5.1114 -5.1114 -4.9742 -4.9742 -4.9514 -4.9514 -4.5368 -4.5368 -3.3784 -3.3784 -2.1808 -2.1808 -2.0551 -2.0551 -1.7869 -1.7869 -1.4460 -1.4460 -1.0271 -1.0271 -0.9309 -0.9309 -0.7915 -0.7915 -0.5369 -0.5369 3.6741 3.6741 3.9673 3.9673 6.0896 6.0896 6.3489 6.3489 7.3583 7.3583 7.6104 7.6104 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 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 0.3150-0.1837 ( 7640 PWs) bands (ev): -22.6184 -22.6184 -22.3486 -22.3486 -20.0007 -20.0007 -19.6609 -19.6609 -14.0323 -14.0323 -13.9888 -13.9888 -12.7486 -12.7486 -12.5102 -12.5102 -10.9049 -10.9049 -10.5018 -10.5018 -8.3568 -8.3568 -7.6814 -7.6814 -6.5134 -6.5134 -6.1537 -6.1537 -6.0880 -6.0880 -5.7614 -5.7614 -5.5358 -5.5358 -5.4274 -5.4274 -5.1465 -5.1465 -5.0848 -5.0848 -4.9995 -4.9995 -4.9026 -4.9026 -4.5058 -4.5058 -3.3688 -3.3688 -2.1998 -2.1998 -2.0728 -2.0728 -1.7514 -1.7514 -1.4708 -1.4708 -1.0236 -1.0236 -0.9374 -0.9374 -0.7865 -0.7865 -0.5605 -0.5605 3.6458 3.6458 3.9861 3.9861 6.1600 6.1600 6.2020 6.2020 7.3459 7.3459 7.6667 7.6667 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 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 0.3150 0.0163 ( 7629 PWs) bands (ev): -22.6167 -22.6167 -22.3507 -22.3507 -20.0013 -20.0013 -19.6596 -19.6596 -14.0714 -14.0714 -13.9607 -13.9607 -12.6691 -12.6691 -12.5690 -12.5690 -10.9056 -10.9056 -10.5142 -10.5142 -8.3664 -8.3664 -7.6938 -7.6938 -6.4889 -6.4889 -6.1156 -6.1156 -6.0458 -6.0458 -5.7429 -5.7429 -5.5880 -5.5880 -5.4431 -5.4431 -5.2399 -5.2399 -5.1326 -5.1326 -4.9404 -4.9404 -4.8147 -4.8147 -4.5612 -4.5612 -3.4089 -3.4089 -2.1831 -2.1831 -2.0844 -2.0844 -1.5998 -1.5998 -1.4812 -1.4812 -1.0138 -1.0138 -0.9325 -0.9325 -0.7476 -0.7476 -0.6874 -0.6874 3.6356 3.6356 3.9696 3.9696 6.1013 6.1013 6.2545 6.2545 7.0071 7.0071 7.7245 7.7245 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 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 = 0.4000-0.2542-0.0718 ( 7625 PWs) bands (ev): -22.6195 -22.6195 -22.3477 -22.3477 -19.9990 -19.9990 -19.6619 -19.6619 -14.0735 -14.0735 -13.9340 -13.9340 -12.8079 -12.8079 -12.4866 -12.4866 -10.8874 -10.8874 -10.4739 -10.4739 -8.3757 -8.3757 -7.7002 -7.7002 -6.5521 -6.5521 -6.2152 -6.2152 -5.9476 -5.9476 -5.6233 -5.6233 -5.5339 -5.5339 -5.4514 -5.4514 -5.2073 -5.2073 -5.0639 -5.0639 -5.0043 -5.0043 -4.9814 -4.9814 -4.5622 -4.5622 -3.3867 -3.3867 -2.2125 -2.2125 -2.0156 -2.0156 -1.8956 -1.8956 -1.3295 -1.3295 -1.0610 -1.0610 -0.8856 -0.8856 -0.8124 -0.8124 -0.4903 -0.4903 3.6558 3.6558 3.9472 3.9472 5.8772 5.8772 6.5642 6.5642 7.3260 7.3260 7.6530 7.6530 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 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 = 0.4000-0.2542 0.1282 ( 7616 PWs) bands (ev): -22.6193 -22.6193 -22.3478 -22.3478 -19.9993 -19.9993 -19.6619 -19.6619 -14.0452 -14.0452 -13.9664 -13.9664 -12.7899 -12.7899 -12.5031 -12.5031 -10.8726 -10.8726 -10.4889 -10.4889 -8.3826 -8.3826 -7.6718 -7.6718 -6.5652 -6.5652 -6.1846 -6.1846 -5.9570 -5.9570 -5.6390 -5.6390 -5.5586 -5.5586 -5.4831 -5.4831 -5.1760 -5.1760 -5.1286 -5.1286 -5.0082 -5.0082 -4.9280 -4.9280 -4.5384 -4.5384 -3.3766 -3.3766 -2.2059 -2.2059 -2.0216 -2.0216 -1.8665 -1.8665 -1.3444 -1.3444 -1.0425 -1.0425 -0.9005 -0.9005 -0.8098 -0.8098 -0.5252 -0.5252 3.6241 3.6241 3.9702 3.9702 5.9123 5.9123 6.4714 6.4714 7.3003 7.3003 7.7959 7.7959 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 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 = 0.4000-0.2542-0.4718 ( 7610 PWs) bands (ev): -22.6174 -22.6174 -22.3498 -22.3498 -20.0002 -20.0002 -19.6608 -19.6608 -14.0306 -14.0306 -13.9917 -13.9917 -12.7436 -12.7436 -12.5261 -12.5261 -10.8987 -10.8987 -10.4805 -10.4805 -8.3794 -8.3794 -7.6937 -7.6937 -6.5217 -6.5217 -6.0958 -6.0958 -5.9719 -5.9719 -5.7052 -5.7052 -5.6048 -5.6048 -5.4838 -5.4838 -5.3132 -5.3132 -5.0708 -5.0708 -4.9748 -4.9748 -4.8246 -4.8246 -4.5854 -4.5854 -3.3753 -3.3753 -2.2159 -2.2159 -2.0422 -2.0422 -1.7194 -1.7194 -1.3543 -1.3543 -1.0307 -1.0307 -0.9169 -0.9169 -0.7959 -0.7959 -0.6519 -0.6519 3.6006 3.6006 3.9525 3.9525 5.9080 5.9080 6.3963 6.3963 7.6107 7.6107 7.8020 7.8020 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 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 = 0.4000-0.2542-0.2718 ( 7615 PWs) bands (ev): -22.6177 -22.6177 -22.3496 -22.3496 -19.9999 -19.9999 -19.6609 -19.6609 -14.0697 -14.0697 -13.9486 -13.9486 -12.7662 -12.7662 -12.5048 -12.5048 -10.9125 -10.9125 -10.4664 -10.4664 -8.3722 -8.3722 -7.7217 -7.7217 -6.5095 -6.5095 -6.1489 -6.1489 -5.9434 -5.9434 -5.6841 -5.6841 -5.6147 -5.6147 -5.4465 -5.4465 -5.2212 -5.2212 -5.1387 -5.1387 -4.9538 -4.9538 -4.8548 -4.8548 -4.6141 -4.6141 -3.3863 -3.3863 -2.2198 -2.2198 -2.0357 -2.0357 -1.7683 -1.7683 -1.3230 -1.3230 -1.0484 -1.0484 -0.9021 -0.9021 -0.8148 -0.8148 -0.5983 -0.5983 3.6313 3.6313 3.9307 3.9307 5.8834 5.8834 6.4660 6.4660 7.5090 7.5090 7.6650 7.6650 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 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 = 0.4000-0.0644 0.0242 ( 7642 PWs) bands (ev): -22.6193 -22.6193 -22.3479 -22.3479 -19.9995 -19.9995 -19.6614 -19.6614 -14.0665 -14.0665 -13.9438 -13.9438 -12.8026 -12.8026 -12.4810 -12.4810 -10.8917 -10.8917 -10.4815 -10.4815 -8.3856 -8.3856 -7.6639 -7.6639 -6.5752 -6.5752 -6.2002 -6.2002 -6.0244 -6.0244 -5.6251 -5.6251 -5.4921 -5.4921 -5.4725 -5.4725 -5.2160 -5.2160 -5.1078 -5.1078 -5.0070 -5.0070 -4.9120 -4.9120 -4.5253 -4.5253 -3.3986 -3.3986 -2.2177 -2.2177 -2.0053 -2.0053 -1.8982 -1.8982 -1.3243 -1.3243 -1.0181 -1.0181 -0.8967 -0.8967 -0.8210 -0.8210 -0.4915 -0.4915 3.7101 3.7101 3.8750 3.8750 5.8254 5.8254 6.5909 6.5909 6.8972 6.8972 7.7405 7.7405 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 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 = 0.4000-0.0644 0.2242 ( 7612 PWs) bands (ev): -22.6175 -22.6175 -22.3499 -22.3499 -20.0004 -20.0004 -19.6604 -19.6604 -14.0611 -14.0611 -13.9594 -13.9594 -12.7732 -12.7732 -12.4858 -12.4858 -10.9240 -10.9240 -10.4677 -10.4677 -8.3775 -8.3775 -7.6890 -7.6890 -6.5348 -6.5348 -6.1169 -6.1169 -6.0327 -6.0327 -5.6517 -5.6517 -5.6101 -5.6101 -5.4415 -5.4415 -5.2555 -5.2555 -5.1113 -5.1113 -4.9483 -4.9483 -4.8786 -4.8786 -4.5959 -4.5959 -3.3959 -3.3959 -2.2031 -2.2031 -2.0045 -2.0045 -1.7670 -1.7670 -1.3278 -1.3278 -1.0029 -1.0029 -0.9062 -0.9062 -0.8215 -0.8215 -0.6158 -0.6158 3.6855 3.6855 3.8642 3.8642 5.8334 5.8334 6.5307 6.5307 7.0743 7.0743 7.9160 7.9161 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 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 = 0.4000-0.0644-0.3758 ( 7610 PWs) bands (ev): -22.6176 -22.6176 -22.3497 -22.3497 -20.0004 -20.0004 -19.6608 -19.6608 -14.0384 -14.0384 -13.9817 -13.9817 -12.7501 -12.7501 -12.5162 -12.5162 -10.9138 -10.9138 -10.4705 -10.4705 -8.3771 -8.3771 -7.6913 -7.6913 -6.5202 -6.5202 -6.1342 -6.1342 -6.0545 -6.0545 -5.6828 -5.6828 -5.5888 -5.5888 -5.4641 -5.4641 -5.1736 -5.1736 -5.0821 -5.0821 -4.9839 -4.9839 -4.8820 -4.8820 -4.5909 -4.5909 -3.3663 -3.3663 -2.2275 -2.2275 -2.0165 -2.0165 -1.7849 -1.7849 -1.3249 -1.3249 -1.0376 -1.0376 -0.8956 -0.8956 -0.8240 -0.8240 -0.6081 -0.6081 3.6975 3.6975 3.8478 3.8478 5.8462 5.8462 6.4774 6.4774 7.5681 7.5681 7.7876 7.7876 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 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 = 0.4000-0.0644-0.1758 ( 7633 PWs) bands (ev): -22.6194 -22.6194 -22.3477 -22.3477 -19.9995 -19.9995 -19.6618 -19.6618 -14.0494 -14.0494 -13.9603 -13.9603 -12.7833 -12.7833 -12.5076 -12.5076 -10.8811 -10.8811 -10.4848 -10.4848 -8.3851 -8.3851 -7.6668 -7.6668 -6.5597 -6.5597 -6.1841 -6.1841 -6.0900 -6.0900 -5.6440 -5.6440 -5.5015 -5.5015 -5.4583 -5.4583 -5.1378 -5.1378 -5.0650 -5.0650 -5.0256 -5.0256 -4.9477 -4.9477 -4.5226 -4.5226 -3.3695 -3.3695 -2.2372 -2.2372 -2.0170 -2.0170 -1.9216 -1.9216 -1.3190 -1.3190 -1.0460 -1.0460 -0.8909 -0.8909 -0.8277 -0.8277 -0.4835 -0.4835 3.7230 3.7230 3.8580 3.8580 5.8307 5.8307 6.5411 6.5411 7.2070 7.2070 7.7192 7.7192 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 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 0.3370 ev ! total energy = -238.07885582 Ry Harris-Foulkes estimate = -238.07885582 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.57003199 Ry hartree contribution = 108.40138778 Ry xc contribution = -72.87072376 Ry ewald contribution = -102.03948784 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H2C2O.save init_run : 3.93s CPU 4.09s WALL ( 1 calls) electrons : 114.46s CPU 116.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.66s CPU 3.78s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 101.75s CPU 103.42s WALL ( 11 calls) sum_band : 12.33s CPU 12.56s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 0.16s CPU 0.16s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 966 calls) cegterg : 100.46s CPU 101.84s WALL ( 462 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.51s WALL ( 462 calls) addusdens : 0.12s CPU 0.11s WALL ( 11 calls) Called by *egterg: h_psi : 62.04s CPU 63.24s WALL ( 2233 calls) s_psi : 2.25s CPU 2.27s WALL ( 2233 calls) g_psi : 0.06s CPU 0.09s WALL ( 1729 calls) cdiaghg : 30.46s CPU 30.66s WALL ( 2191 calls) cegterg:over : 3.54s CPU 3.50s WALL ( 1729 calls) cegterg:upda : 2.33s CPU 2.36s WALL ( 1729 calls) cegterg:last : 0.83s CPU 0.80s WALL ( 462 calls) cdiaghg:chol : 1.29s CPU 1.34s WALL ( 2191 calls) cdiaghg:inve : 0.88s CPU 0.88s WALL ( 2191 calls) cdiaghg:para : 1.70s CPU 1.74s WALL ( 4382 calls) Called by h_psi: h_psi:vloc : 55.84s CPU 57.04s WALL ( 2233 calls) h_psi:vnl : 6.09s CPU 6.09s WALL ( 2233 calls) add_vuspsi : 2.49s CPU 2.52s WALL ( 2233 calls) General routines calbec : 4.75s CPU 4.70s WALL ( 2695 calls) fft : 0.23s CPU 0.23s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 62.02s CPU 63.50s WALL ( 472832 calls) interpolate : 0.09s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 40.18s CPU 41.21s WALL ( 473280 calls) PWSCF : 2m 4.95s CPU 2m10.51s WALL This run was terminated on: 4:26:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=