Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 103 28 4540 4540 671 Max 104 104 29 4544 4544 674 Sum 3729 3729 1041 163489 163489 24241 bravais-lattice index = 14 lattice parameter (alat) = 10.6532 a.u. unit-cell volume = 1157.7081 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.653218 celldm(2)= 1.000000 celldm(3)= 1.188252 celldm(4)= 0.421165 celldm(5)= 0.421165 celldm(6)= 0.012066 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.012066 0.999927 0.000000 ) a(3) = ( 0.500450 0.494447 0.957609 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.012067 -0.516373 ) b(2) = ( 0.000000 1.000073 -0.516373 ) b(3) = ( 0.000000 0.000000 1.044268 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2088535), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4177070), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000146 -0.1032745), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000146 0.1055790), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000146 0.3144325), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000146 -0.5209815), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000146 -0.3121280), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000291 -0.2065490), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000291 0.0023045), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000291 0.2111580), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000291 -0.6242560), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000291 -0.4154025), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0024134 -0.1032745), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0024134 0.1055790), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0024134 0.3144325), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0024134 -0.5209815), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0024134 -0.3121280), wk = 0.0160000 k( 19) = ( 0.2000000 0.1976011 -0.2065490), wk = 0.0160000 k( 20) = ( 0.2000000 0.1976011 0.0023045), wk = 0.0160000 k( 21) = ( 0.2000000 0.1976011 0.2111580), wk = 0.0160000 k( 22) = ( 0.2000000 0.1976011 -0.6242560), wk = 0.0160000 k( 23) = ( 0.2000000 0.1976011 -0.4154025), wk = 0.0160000 k( 24) = ( 0.2000000 0.3976157 -0.3098236), wk = 0.0160000 k( 25) = ( 0.2000000 0.3976157 -0.1009701), wk = 0.0160000 k( 26) = ( 0.2000000 0.3976157 0.1078835), wk = 0.0160000 k( 27) = ( 0.2000000 0.3976157 -0.7275306), wk = 0.0160000 k( 28) = ( 0.2000000 0.3976157 -0.5186771), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4024425 0.1032745), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4024425 0.3121280), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4024425 0.5209815), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4024425 -0.3144325), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4024425 -0.1055790), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2024280 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2024280 0.2088535), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2024280 0.4177070), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2024280 -0.4177070), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2024280 -0.2088535), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0048268 -0.2065490), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0048268 0.0023045), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0048268 0.2111580), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0048268 -0.6242560), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0048268 -0.4154025), wk = 0.0160000 k( 44) = ( 0.4000000 0.1951877 -0.3098236), wk = 0.0160000 k( 45) = ( 0.4000000 0.1951877 -0.1009701), wk = 0.0160000 k( 46) = ( 0.4000000 0.1951877 0.1078835), wk = 0.0160000 k( 47) = ( 0.4000000 0.1951877 -0.7275306), wk = 0.0160000 k( 48) = ( 0.4000000 0.1951877 -0.5186771), wk = 0.0160000 k( 49) = ( 0.4000000 0.3952023 -0.4130981), wk = 0.0160000 k( 50) = ( 0.4000000 0.3952023 -0.2042446), wk = 0.0160000 k( 51) = ( 0.4000000 0.3952023 0.0046089), wk = 0.0160000 k( 52) = ( 0.4000000 0.3952023 -0.8308051), wk = 0.0160000 k( 53) = ( 0.4000000 0.3952023 -0.6219516), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4048559 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4048559 0.2088535), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4048559 0.4177070), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4048559 -0.4177070), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4048559 -0.2088535), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2048414 -0.1032745), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2048414 0.1055790), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2048414 0.3144325), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2048414 -0.5209815), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2048414 -0.3121280), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 163489 G-vectors FFT dimensions: ( 72, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 1156, 48) NL pseudopotentials 2.05 Mb ( 578, 232) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4541) G-vector shells 0.03 Mb ( 4393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.39 Mb ( 1156, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.34 Mb ( 232, 2, 48) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 39.98948, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 99.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 34.3 secs total energy = -153.39887927 Ry Harris-Foulkes estimate = -153.79417088 Ry estimated scf accuracy < 0.55241916 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.0 total cpu time spent up to now is 62.0 secs total energy = -153.55154937 Ry Harris-Foulkes estimate = -153.83055873 Ry estimated scf accuracy < 0.57254395 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 2.0 total cpu time spent up to now is 84.2 secs total energy = -153.66938266 Ry Harris-Foulkes estimate = -153.67027431 Ry estimated scf accuracy < 0.00339457 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 5.8 total cpu time spent up to now is 118.3 secs total energy = -153.67143290 Ry Harris-Foulkes estimate = -153.67159560 Ry estimated scf accuracy < 0.00052970 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.1 total cpu time spent up to now is 140.9 secs total energy = -153.67148727 Ry Harris-Foulkes estimate = -153.67149690 Ry estimated scf accuracy < 0.00004124 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.6 total cpu time spent up to now is 165.2 secs total energy = -153.67149893 Ry Harris-Foulkes estimate = -153.67149855 Ry estimated scf accuracy < 0.00000285 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 190.6 secs total energy = -153.67150088 Ry Harris-Foulkes estimate = -153.67150033 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 2.1 total cpu time spent up to now is 214.2 secs total energy = -153.67150169 Ry Harris-Foulkes estimate = -153.67150120 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 239.7 secs total energy = -153.67150218 Ry Harris-Foulkes estimate = -153.67150204 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.7 total cpu time spent up to now is 264.6 secs total energy = -153.67150237 Ry Harris-Foulkes estimate = -153.67150237 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-11, avg # of iterations = 3.0 total cpu time spent up to now is 291.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20453 PWs) bands (ev): -40.7517 -40.7517 -40.7511 -40.7511 -9.0605 -9.0605 -7.1772 -7.1772 -7.0116 -7.0116 -6.9566 -6.9566 -3.4592 -3.4592 -2.0254 -2.0254 -0.4605 -0.4605 0.0786 0.0786 0.4184 0.4184 0.4449 0.4449 0.8912 0.8912 2.6431 2.6431 2.7358 2.7358 3.3222 3.3222 3.4316 3.4316 3.7248 3.7248 3.8008 3.8008 4.0945 4.0945 7.1830 7.1830 8.5370 8.5370 9.1085 9.1085 9.6457 9.6457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2089 ( 20466 PWs) bands (ev): -40.7517 -40.7517 -40.7512 -40.7512 -8.9407 -8.9407 -7.5279 -7.5279 -6.9569 -6.9569 -6.9153 -6.9153 -3.2422 -3.2422 -2.0463 -2.0463 -0.2556 -0.2556 -0.0692 -0.0692 0.0441 0.0441 0.9813 0.9813 1.1949 1.1949 2.5108 2.5108 2.7735 2.7735 2.8946 2.8946 3.2040 3.2040 3.6704 3.6704 3.9013 3.9013 4.0907 4.0907 7.1958 7.1958 8.2996 8.2996 9.1204 9.1204 9.8656 9.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4177 ( 20422 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.5965 -8.5965 -8.0842 -8.0842 -6.9466 -6.9466 -6.9175 -6.9175 -2.7305 -2.7305 -2.2473 -2.2473 -0.3619 -0.3619 -0.3308 -0.3308 0.7288 0.7288 1.2247 1.2247 1.6286 1.6286 1.8684 1.8684 2.8193 2.8193 3.0517 3.0517 3.3127 3.3127 3.4400 3.4400 3.5180 3.5180 3.5649 3.5649 7.9329 7.9329 8.2262 8.2262 9.2318 9.2318 9.3215 9.3216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.1033 ( 20451 PWs) bands (ev): -40.7517 -40.7517 -40.7512 -40.7512 -8.9168 -8.9168 -7.4553 -7.4553 -6.9841 -6.9841 -6.9329 -6.9329 -3.5417 -3.5417 -2.3937 -2.3937 -0.2279 -0.2279 0.0300 0.0300 0.5388 0.5388 1.2380 1.2380 1.4986 1.4986 2.4785 2.4785 2.5355 2.5355 2.6605 2.6605 3.4530 3.4530 3.6308 3.6308 4.0095 4.0095 4.3719 4.3719 7.1542 7.1542 8.3010 8.3010 8.6944 8.6944 9.4291 9.4291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1056 ( 20428 PWs) bands (ev): -40.7517 -40.7517 -40.7512 -40.7512 -8.9601 -8.9601 -7.1836 -7.1836 -7.0643 -7.0643 -7.0415 -7.0415 -3.7365 -3.7365 -2.2404 -2.2404 -0.2913 -0.2913 0.0938 0.0938 0.6164 0.6164 0.9365 0.9365 1.5392 1.5392 2.6164 2.6164 2.6940 2.6940 2.9027 2.9027 3.4000 3.4000 3.5539 3.5539 3.8990 3.8990 4.3175 4.3175 7.0407 7.0407 8.3597 8.3597 8.7798 8.7798 9.4958 9.4958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3144 ( 20430 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.7800 -8.7800 -7.6234 -7.6234 -7.1127 -7.1127 -6.9096 -6.9096 -3.5092 -3.5092 -2.2139 -2.2139 -0.2638 -0.2638 0.3011 0.3011 0.5240 0.5240 1.0401 1.0401 1.9125 1.9125 2.2594 2.2594 2.7422 2.7422 3.0782 3.0782 3.2837 3.2837 3.3900 3.3900 3.7488 3.7488 3.9773 3.9773 7.1331 7.1331 8.3495 8.3495 8.8307 8.8307 9.3644 9.3645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.5210 ( 20404 PWs) bands (ev): -40.7515 -40.7515 -40.7514 -40.7514 -8.4127 -8.4127 -8.1839 -8.1839 -7.0884 -7.0884 -6.8787 -6.8787 -3.0367 -3.0367 -2.4995 -2.4995 -0.3655 -0.3655 0.3472 0.3472 0.9416 0.9416 1.1345 1.1345 1.8780 1.8780 2.0430 2.0430 2.7433 2.7433 3.1430 3.1430 3.1881 3.1881 3.3540 3.3540 3.4278 3.4278 3.8447 3.8447 7.7692 7.7692 8.2639 8.2639 8.8013 8.8013 9.2541 9.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.3121 ( 20423 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.6473 -8.6473 -7.9318 -7.9318 -6.9955 -6.9955 -6.9088 -6.9088 -3.0432 -3.0432 -2.6253 -2.6253 -0.2732 -0.2732 0.2953 0.2953 0.6167 0.6167 1.3822 1.3822 1.6881 1.6881 1.9678 1.9678 2.6876 2.6876 2.8485 2.8485 3.2652 3.2652 3.5433 3.5433 3.8208 3.8208 3.9712 3.9712 7.6607 7.6607 8.0768 8.0768 8.6746 8.6746 9.3452 9.3452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.2065 ( 20442 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.5185 -8.5185 -7.9611 -7.9611 -7.0267 -7.0267 -6.9388 -6.9388 -3.4614 -3.4614 -2.9675 -2.9675 -0.0943 -0.0943 0.4253 0.4253 0.9627 0.9627 1.4414 1.4414 2.1312 2.1312 2.5089 2.5089 2.6371 2.6371 2.7598 2.7598 3.4150 3.4150 3.5903 3.5903 3.8916 3.8916 4.4878 4.4878 6.6220 6.6220 7.6207 7.6207 7.9580 7.9580 8.1885 8.1885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.0023 ( 20450 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.7303 -8.7303 -7.5252 -7.5252 -7.1717 -7.1717 -6.9156 -6.9156 -3.8924 -3.8924 -2.6562 -2.6562 -0.0380 -0.0380 0.1281 0.1281 0.7994 0.7994 1.9475 1.9475 2.3176 2.3176 2.4384 2.4384 2.5661 2.5661 2.8124 2.8124 3.1188 3.1188 3.4108 3.4108 4.2179 4.2179 4.7206 4.7206 6.6631 6.6631 7.2486 7.2486 7.8530 7.8530 8.4357 8.4357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2112 ( 20457 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.7572 -8.7572 -7.2934 -7.2934 -7.1916 -7.1916 -7.0906 -7.0906 -4.0764 -4.0764 -2.4680 -2.4680 -0.0315 -0.0315 0.2098 0.2098 0.7297 0.7297 1.7658 1.7658 2.3457 2.3457 2.4428 2.4428 2.6561 2.6561 3.0487 3.0487 3.3446 3.3446 3.4418 3.4418 4.0274 4.0274 4.4074 4.4074 6.7815 6.7815 7.1788 7.1788 7.6824 7.6824 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.6243 ( 20414 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.6188 -8.6188 -7.6228 -7.6228 -7.2888 -7.2888 -6.9065 -6.9065 -3.8590 -3.8590 -2.5511 -2.5511 -0.1223 -0.1223 0.3984 0.3984 0.9634 0.9634 1.5388 1.5388 2.2122 2.2122 2.4661 2.4661 2.5908 2.5908 3.0383 3.0383 3.4242 3.4242 3.4745 3.4745 4.0021 4.0021 4.3081 4.3081 6.7364 6.7364 7.2417 7.2417 7.7245 7.7245 8.5779 8.5779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.4154 ( 20422 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.3514 -8.3514 -8.1176 -8.1176 -7.1518 -7.1518 -6.8820 -6.8820 -3.4320 -3.4320 -2.9120 -2.9120 -0.1685 -0.1685 0.6979 0.6979 0.9945 0.9945 1.2918 1.2918 2.1217 2.1217 2.4392 2.4392 2.5718 2.5718 3.0195 3.0195 3.3959 3.3959 3.4670 3.4670 3.9202 3.9202 4.3885 4.3885 6.6337 6.6337 7.5294 7.5294 7.9400 7.9400 8.2896 8.2896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0024-0.1033 ( 20451 PWs) bands (ev): -40.7517 -40.7517 -40.7512 -40.7512 -8.9168 -8.9168 -7.4553 -7.4553 -6.9841 -6.9841 -6.9329 -6.9329 -3.5417 -3.5417 -2.3937 -2.3937 -0.2279 -0.2279 0.0299 0.0299 0.5388 0.5388 1.2380 1.2380 1.4986 1.4986 2.4785 2.4785 2.5355 2.5355 2.6605 2.6605 3.4530 3.4530 3.6308 3.6308 4.0095 4.0095 4.3719 4.3719 7.1542 7.1542 8.3010 8.3010 8.6944 8.6944 9.4291 9.4291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0024 0.1056 ( 20428 PWs) bands (ev): -40.7517 -40.7517 -40.7512 -40.7512 -8.9601 -8.9601 -7.1836 -7.1836 -7.0643 -7.0643 -7.0415 -7.0415 -3.7365 -3.7365 -2.2404 -2.2404 -0.2913 -0.2913 0.0938 0.0938 0.6164 0.6164 0.9366 0.9366 1.5392 1.5392 2.6164 2.6164 2.6940 2.6940 2.9027 2.9027 3.3999 3.3999 3.5539 3.5539 3.8990 3.8990 4.3175 4.3175 7.0407 7.0407 8.3597 8.3597 8.7798 8.7798 9.4957 9.4958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0024 0.3144 ( 20430 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.7800 -8.7800 -7.6234 -7.6234 -7.1127 -7.1127 -6.9096 -6.9096 -3.5092 -3.5092 -2.2139 -2.2139 -0.2638 -0.2638 0.3011 0.3011 0.5240 0.5240 1.0400 1.0400 1.9125 1.9125 2.2594 2.2594 2.7422 2.7422 3.0782 3.0782 3.2837 3.2837 3.3901 3.3901 3.7487 3.7487 3.9773 3.9773 7.1331 7.1331 8.3495 8.3495 8.8307 8.8307 9.3644 9.3645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0024-0.5210 ( 20404 PWs) bands (ev): -40.7515 -40.7515 -40.7514 -40.7514 -8.4127 -8.4127 -8.1839 -8.1839 -7.0884 -7.0884 -6.8787 -6.8787 -3.0367 -3.0367 -2.4995 -2.4995 -0.3655 -0.3655 0.3472 0.3472 0.9416 0.9416 1.1345 1.1345 1.8780 1.8780 2.0430 2.0430 2.7434 2.7434 3.1430 3.1430 3.1881 3.1881 3.3540 3.3540 3.4278 3.4278 3.8447 3.8447 7.7692 7.7692 8.2639 8.2639 8.8013 8.8014 9.2542 9.2543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0024-0.3121 ( 20423 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.6473 -8.6473 -7.9318 -7.9318 -6.9955 -6.9955 -6.9088 -6.9088 -3.0432 -3.0432 -2.6253 -2.6253 -0.2732 -0.2732 0.2953 0.2953 0.6167 0.6167 1.3822 1.3822 1.6881 1.6881 1.9678 1.9678 2.6876 2.6876 2.8485 2.8485 3.2652 3.2652 3.5433 3.5433 3.8208 3.8208 3.9712 3.9712 7.6607 7.6607 8.0768 8.0768 8.6746 8.6746 9.3451 9.3451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1976-0.2065 ( 20447 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.6632 -8.6632 -7.8298 -7.8298 -6.9678 -6.9678 -6.9471 -6.9471 -3.3505 -3.3505 -2.9621 -2.9621 0.1749 0.1749 0.2840 0.2840 0.9566 0.9566 1.4800 1.4800 1.6152 1.6152 2.1891 2.1891 2.2247 2.2247 2.9970 2.9970 3.4307 3.4307 3.6787 3.6787 3.9377 3.9377 4.2430 4.2430 7.5172 7.5172 7.8808 7.8808 8.5280 8.5280 8.6948 8.6948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1976 0.0023 ( 20462 PWs) bands (ev): -40.7517 -40.7517 -40.7512 -40.7512 -8.8575 -8.8575 -7.4008 -7.4008 -7.0677 -7.0677 -6.9409 -6.9409 -3.8338 -3.8338 -2.6423 -2.6423 -0.1922 -0.1922 0.5624 0.5624 0.6923 0.6923 1.4807 1.4807 1.7321 1.7321 2.2921 2.2921 2.5392 2.5392 2.9522 2.9522 3.1399 3.1399 3.4498 3.4498 4.3607 4.3607 4.4702 4.4702 7.1595 7.1595 8.1626 8.1626 8.5281 8.5281 8.7797 8.7797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1976 0.2112 ( 20423 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.8370 -8.8370 -7.2486 -7.2486 -7.1746 -7.1746 -7.0307 -7.0307 -4.0179 -4.0179 -2.4012 -2.4012 -0.0579 -0.0579 0.2337 0.2337 1.0348 1.0348 1.2787 1.2787 1.7648 1.7648 2.4716 2.4716 2.8628 2.8628 3.0515 3.0515 3.1032 3.1032 3.4923 3.4923 3.9927 3.9927 4.2001 4.2001 6.8959 6.8959 8.4171 8.4171 8.5396 8.5396 8.9468 8.9468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1976-0.6243 ( 20390 PWs) bands (ev): -40.7515 -40.7515 -40.7514 -40.7514 -8.6222 -8.6222 -7.7398 -7.7398 -7.2004 -7.2004 -6.8880 -6.8880 -3.7900 -3.7900 -2.4204 -2.4204 -0.0565 -0.0565 0.5331 0.5331 0.8609 0.8609 1.4945 1.4945 2.1625 2.1625 2.2489 2.2489 2.3922 2.3922 2.7867 2.7867 3.4791 3.4791 3.7539 3.7539 3.7872 3.7872 3.8337 3.8337 7.0090 7.0090 8.4743 8.4743 8.5601 8.5601 8.9322 8.9323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1976-0.4154 ( 20412 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.2697 -8.2697 -8.2618 -8.2618 -7.1123 -7.1123 -6.8741 -6.8741 -3.3555 -3.3555 -2.8007 -2.8007 -0.0283 -0.0283 0.7170 0.7170 1.0191 1.0191 1.2573 1.2573 1.8646 1.8646 2.2220 2.2220 2.7108 2.7108 2.7891 2.7891 3.1244 3.1244 3.4470 3.4470 3.7986 3.7986 4.1492 4.1492 7.6350 7.6350 8.0250 8.0250 8.5907 8.5907 8.7842 8.7842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3976-0.3098 ( 20433 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.2425 -8.2425 -8.1597 -8.1597 -7.0981 -7.0981 -6.9414 -6.9414 -3.7273 -3.7273 -3.2223 -3.2223 0.4015 0.4015 0.7892 0.7892 1.0274 1.0274 1.5834 1.5834 2.1058 2.1058 2.4836 2.4836 2.5840 2.5840 3.1293 3.1293 3.3688 3.3688 3.6121 3.6121 4.1731 4.1731 4.3368 4.3368 6.4924 6.4924 7.5291 7.5291 7.8093 7.8093 8.0398 8.0398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3976-0.1010 ( 20444 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.5006 -8.5006 -7.8458 -7.8458 -7.0935 -7.0935 -6.9590 -6.9590 -3.7364 -3.7364 -3.2574 -3.2574 0.3538 0.3538 0.6203 0.6203 1.3104 1.3104 1.4716 1.4716 1.8049 1.8049 2.5517 2.5517 2.8133 2.8133 3.1103 3.1103 3.2267 3.2267 3.5715 3.5715 4.1445 4.1445 4.6913 4.6913 6.5270 6.5270 7.5220 7.5220 7.6720 7.6720 8.1570 8.1570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3976 0.1079 ( 20450 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.6609 -8.6609 -7.4140 -7.4140 -7.2462 -7.2462 -6.9931 -6.9931 -4.1901 -4.1901 -2.8880 -2.8880 0.0832 0.0832 0.7382 0.7382 1.0951 1.0951 1.8188 1.8188 2.2117 2.2117 2.4263 2.4263 2.8622 2.8622 3.0378 3.0378 3.2127 3.2127 3.3223 3.3223 4.3222 4.3222 4.6451 4.6451 6.6151 6.6151 7.1480 7.1480 7.7878 7.7878 8.3389 8.3389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3976-0.7275 ( 20415 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.6567 -8.6567 -7.3174 -7.3174 -7.2707 -7.2707 -7.0569 -7.0569 -4.3751 -4.3751 -2.7069 -2.7069 0.2002 0.2002 0.4968 0.4968 1.3683 1.3683 1.6948 1.6948 2.3839 2.3839 2.4233 2.4233 2.5426 2.5426 3.1334 3.1334 3.4745 3.4745 3.6716 3.6716 4.0663 4.0663 4.4132 4.4132 6.6042 6.6042 7.0172 7.0172 7.5399 7.5399 8.6049 8.6049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3976-0.5187 ( 20409 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.5081 -8.5081 -7.7194 -7.7194 -7.2532 -7.2532 -6.9081 -6.9081 -4.1512 -4.1512 -2.8472 -2.8472 0.3015 0.3015 0.5435 0.5435 1.5717 1.5717 1.7178 1.7178 1.9536 1.9536 2.3593 2.3593 2.6177 2.6177 2.9152 2.9152 3.5415 3.5415 3.8275 3.8275 3.9970 3.9970 4.5648 4.5648 6.5424 6.5424 7.0917 7.0917 7.5514 7.5514 8.3509 8.3509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4024 0.1033 ( 20445 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.6314 -8.6314 -7.5785 -7.5785 -7.1428 -7.1428 -6.9576 -6.9576 -4.1791 -4.1791 -2.9426 -2.9426 0.1663 0.1663 0.6178 0.6178 1.4246 1.4246 1.8022 1.8022 1.9565 1.9565 2.4528 2.4528 2.7713 2.7713 3.0525 3.0525 3.1863 3.1863 3.7713 3.7713 3.9505 3.9505 4.7227 4.7227 6.5219 6.5219 7.1192 7.1192 7.7046 7.7046 8.2440 8.2440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4024 0.3121 ( 20426 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.3735 -8.3735 -7.9848 -7.9848 -7.0698 -7.0698 -7.0221 -7.0221 -3.7227 -3.7227 -3.2155 -3.2155 0.4804 0.4804 0.6238 0.6238 1.2182 1.2182 1.4700 1.4700 2.1208 2.1208 2.3723 2.3723 2.6387 2.6387 3.1734 3.1734 3.4906 3.4906 3.6084 3.6084 4.0718 4.0718 4.2975 4.2975 6.5287 6.5287 7.3017 7.3017 7.8010 7.8010 8.1947 8.1947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4024 0.5210 ( 20426 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.3483 -8.3483 -7.9541 -7.9541 -7.2011 -7.2011 -6.9857 -6.9857 -3.6842 -3.6842 -3.1917 -3.1917 0.4557 0.4557 0.7542 0.7542 1.2743 1.2743 1.4049 1.4049 1.8872 1.8872 2.2005 2.2005 3.0007 3.0007 3.1328 3.1328 3.5072 3.5072 3.6136 3.6136 3.9544 3.9544 4.3946 4.3946 6.5717 6.5717 7.3871 7.3871 7.8006 7.8006 8.1357 8.1357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4024-0.3144 ( 20438 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.6005 -8.6005 -7.4731 -7.4731 -7.2744 -7.2744 -7.0235 -7.0235 -4.1577 -4.1577 -2.8623 -2.8623 0.2350 0.2350 0.7363 0.7363 1.2601 1.2601 1.5078 1.5078 2.1390 2.1390 2.4780 2.4780 2.6734 2.6734 3.3755 3.3755 3.4799 3.4799 3.5334 3.5334 3.9228 3.9228 4.3392 4.3392 6.6700 6.6700 7.1676 7.1676 7.6113 7.6113 8.4159 8.4159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4024-0.1056 ( 20460 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.7053 -8.7053 -7.2431 -7.2431 -7.2225 -7.2225 -7.0840 -7.0840 -4.3781 -4.3781 -2.7992 -2.7992 0.0794 0.0794 0.7223 0.7223 1.3007 1.3007 1.7657 1.7657 2.0494 2.0494 2.5204 2.5204 2.7295 2.7295 2.9904 2.9904 3.3912 3.3912 3.7036 3.7036 4.0781 4.0781 4.6715 4.6715 6.5703 6.5703 7.0097 7.0097 7.5587 7.5587 8.3722 8.3723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2024-0.0000 ( 20444 PWs) bands (ev): -40.7517 -40.7517 -40.7512 -40.7512 -8.8948 -8.8948 -7.1280 -7.1280 -7.1234 -7.1234 -7.0732 -7.0732 -4.0262 -4.0262 -2.5472 -2.5472 -0.2238 -0.2238 0.6045 0.6045 1.0447 1.0447 1.1991 1.1991 1.6293 1.6293 2.2365 2.2365 2.8494 2.8494 2.9502 2.9502 3.1106 3.1106 3.8532 3.8532 3.8799 3.8799 4.4985 4.4985 6.8768 6.8768 8.2649 8.2649 8.4982 8.4982 8.7568 8.7568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2024 0.2089 ( 20446 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.7841 -8.7841 -7.4978 -7.4978 -7.0729 -7.0729 -6.9897 -6.9897 -3.8094 -3.8094 -2.5969 -2.5969 0.0367 0.0367 0.5077 0.5077 0.6969 0.6969 1.4880 1.4880 1.8838 1.8838 2.1717 2.1717 2.4294 2.4294 3.0678 3.0678 3.4331 3.4331 3.6991 3.6991 3.8197 3.8197 4.1339 4.1339 7.0148 7.0148 8.1570 8.1570 8.5043 8.5043 8.7939 8.7939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2024 0.4177 ( 20403 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.4677 -8.4677 -8.0011 -8.0011 -7.0551 -7.0551 -7.0105 -7.0105 -3.3087 -3.3087 -2.8312 -2.8312 0.3004 0.3004 0.3641 0.3641 0.8466 0.8466 1.4570 1.4570 1.8170 1.8170 2.0332 2.0332 2.8668 2.8668 3.0493 3.0493 3.2780 3.2780 3.4656 3.4656 3.6621 3.6621 3.8706 3.8706 7.5440 7.5440 8.1283 8.1283 8.5187 8.5187 8.7443 8.7443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2024-0.4177 ( 20403 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.4677 -8.4677 -8.0011 -8.0011 -7.0551 -7.0551 -7.0105 -7.0105 -3.3087 -3.3087 -2.8312 -2.8312 0.3004 0.3004 0.3641 0.3641 0.8466 0.8466 1.4570 1.4570 1.8170 1.8170 2.0332 2.0332 2.8668 2.8668 3.0493 3.0493 3.2780 3.2780 3.4656 3.4656 3.6621 3.6621 3.8706 3.8706 7.5440 7.5440 8.1283 8.1283 8.5188 8.5188 8.7443 8.7443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2024-0.2089 ( 20446 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.7841 -8.7841 -7.4978 -7.4978 -7.0729 -7.0729 -6.9897 -6.9897 -3.8094 -3.8094 -2.5969 -2.5969 0.0367 0.0367 0.5077 0.5077 0.6970 0.6970 1.4880 1.4880 1.8838 1.8838 2.1717 2.1717 2.4294 2.4294 3.0679 3.0679 3.4331 3.4331 3.6991 3.6991 3.8197 3.8197 4.1339 4.1339 7.0148 7.0148 8.1570 8.1570 8.5043 8.5043 8.7939 8.7939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0048-0.2065 ( 20442 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.5185 -8.5185 -7.9611 -7.9611 -7.0267 -7.0267 -6.9388 -6.9388 -3.4614 -3.4614 -2.9675 -2.9675 -0.0943 -0.0943 0.4253 0.4253 0.9627 0.9627 1.4414 1.4414 2.1312 2.1312 2.5089 2.5089 2.6371 2.6371 2.7598 2.7598 3.4150 3.4150 3.5903 3.5903 3.8916 3.8916 4.4878 4.4878 6.6220 6.6220 7.6208 7.6208 7.9580 7.9580 8.1885 8.1885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0048 0.0023 ( 20450 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.7303 -8.7303 -7.5252 -7.5252 -7.1717 -7.1717 -6.9156 -6.9156 -3.8924 -3.8924 -2.6562 -2.6562 -0.0380 -0.0380 0.1281 0.1281 0.7994 0.7994 1.9475 1.9475 2.3176 2.3176 2.4384 2.4384 2.5661 2.5661 2.8124 2.8124 3.1188 3.1188 3.4108 3.4108 4.2179 4.2179 4.7206 4.7206 6.6631 6.6631 7.2486 7.2486 7.8530 7.8530 8.4357 8.4357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0048 0.2112 ( 20457 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.7572 -8.7572 -7.2934 -7.2934 -7.1916 -7.1916 -7.0906 -7.0906 -4.0764 -4.0764 -2.4680 -2.4680 -0.0315 -0.0315 0.2098 0.2098 0.7297 0.7297 1.7658 1.7658 2.3457 2.3457 2.4428 2.4428 2.6561 2.6561 3.0487 3.0487 3.3446 3.3446 3.4418 3.4418 4.0274 4.0274 4.4074 4.4074 6.7815 6.7815 7.1789 7.1789 7.6824 7.6824 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0048-0.6243 ( 20414 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.6188 -8.6188 -7.6228 -7.6228 -7.2887 -7.2887 -6.9065 -6.9065 -3.8590 -3.8590 -2.5511 -2.5511 -0.1223 -0.1223 0.3984 0.3984 0.9634 0.9634 1.5388 1.5388 2.2122 2.2122 2.4661 2.4661 2.5908 2.5908 3.0383 3.0383 3.4242 3.4242 3.4745 3.4745 4.0021 4.0021 4.3081 4.3081 6.7364 6.7364 7.2417 7.2417 7.7245 7.7245 8.5779 8.5779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0048-0.4154 ( 20422 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.3514 -8.3514 -8.1176 -8.1176 -7.1517 -7.1517 -6.8820 -6.8820 -3.4320 -3.4320 -2.9120 -2.9120 -0.1685 -0.1685 0.6979 0.6979 0.9945 0.9945 1.2918 1.2918 2.1217 2.1217 2.4392 2.4392 2.5718 2.5718 3.0195 3.0195 3.3959 3.3959 3.4670 3.4670 3.9202 3.9202 4.3885 4.3885 6.6337 6.6337 7.5294 7.5294 7.9400 7.9400 8.2896 8.2896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1952-0.3098 ( 20433 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.2425 -8.2425 -8.1597 -8.1597 -7.0981 -7.0981 -6.9414 -6.9414 -3.7273 -3.7273 -3.2223 -3.2223 0.4015 0.4015 0.7892 0.7892 1.0274 1.0274 1.5834 1.5834 2.1058 2.1058 2.4836 2.4836 2.5840 2.5840 3.1293 3.1293 3.3688 3.3688 3.6121 3.6121 4.1731 4.1731 4.3368 4.3368 6.4924 6.4924 7.5291 7.5291 7.8093 7.8093 8.0398 8.0398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1952-0.1010 ( 20444 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.5006 -8.5006 -7.8458 -7.8458 -7.0935 -7.0935 -6.9590 -6.9590 -3.7364 -3.7364 -3.2574 -3.2574 0.3538 0.3538 0.6203 0.6203 1.3104 1.3104 1.4716 1.4716 1.8049 1.8049 2.5517 2.5517 2.8133 2.8133 3.1103 3.1103 3.2267 3.2267 3.5715 3.5715 4.1445 4.1445 4.6913 4.6913 6.5271 6.5271 7.5220 7.5220 7.6720 7.6720 8.1570 8.1570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1952 0.1079 ( 20450 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.6609 -8.6609 -7.4140 -7.4140 -7.2462 -7.2462 -6.9931 -6.9931 -4.1901 -4.1901 -2.8880 -2.8880 0.0832 0.0832 0.7382 0.7382 1.0951 1.0951 1.8188 1.8188 2.2117 2.2117 2.4263 2.4263 2.8622 2.8622 3.0378 3.0378 3.2127 3.2127 3.3223 3.3223 4.3222 4.3222 4.6451 4.6451 6.6151 6.6151 7.1480 7.1480 7.7878 7.7878 8.3389 8.3389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1952-0.7275 ( 20415 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.6567 -8.6567 -7.3174 -7.3174 -7.2707 -7.2707 -7.0569 -7.0569 -4.3751 -4.3751 -2.7069 -2.7069 0.2002 0.2002 0.4968 0.4968 1.3683 1.3683 1.6948 1.6948 2.3839 2.3839 2.4233 2.4233 2.5427 2.5427 3.1334 3.1334 3.4745 3.4745 3.6716 3.6716 4.0663 4.0663 4.4132 4.4132 6.6042 6.6042 7.0172 7.0172 7.5399 7.5399 8.6049 8.6049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1952-0.5187 ( 20409 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.5081 -8.5081 -7.7194 -7.7194 -7.2532 -7.2532 -6.9081 -6.9081 -4.1512 -4.1512 -2.8472 -2.8472 0.3015 0.3015 0.5435 0.5435 1.5717 1.5717 1.7178 1.7178 1.9536 1.9536 2.3593 2.3593 2.6177 2.6177 2.9152 2.9152 3.5415 3.5415 3.8275 3.8275 3.9970 3.9970 4.5648 4.5648 6.5424 6.5424 7.0917 7.0917 7.5514 7.5514 8.3509 8.3509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3952-0.4131 ( 20447 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.4050 -8.4050 -7.6697 -7.6697 -7.2287 -7.2287 -6.9882 -6.9882 -4.5233 -4.5233 -3.2670 -3.2670 0.4885 0.4885 1.1850 1.1850 1.4656 1.4656 1.9796 1.9796 2.3524 2.3524 2.5804 2.5804 2.6824 2.6824 3.3413 3.3413 3.6256 3.6256 3.8263 3.8263 4.3625 4.3625 4.8887 4.8887 6.2605 6.2605 6.5038 6.5038 7.0992 7.0992 7.3239 7.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3952-0.2042 ( 20423 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.1537 -8.1537 -8.0467 -8.0467 -7.1238 -7.1238 -7.0570 -7.0570 -4.0660 -4.0660 -3.6117 -3.6117 0.6907 0.6907 0.9604 0.9604 1.5123 1.5123 1.7679 1.7679 2.2705 2.2705 2.5230 2.5230 3.0972 3.0972 3.2056 3.2056 3.5581 3.5581 3.7124 3.7124 4.4466 4.4466 4.6598 4.6598 6.1810 6.1810 6.5232 6.5232 7.3719 7.3719 7.6370 7.6370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3952 0.0046 ( 20418 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.3354 -8.3354 -7.7899 -7.7899 -7.1893 -7.1893 -7.0574 -7.0574 -4.0936 -4.0936 -3.5844 -3.5844 0.5326 0.5326 1.4036 1.4036 1.4826 1.4826 1.6707 1.6707 1.9484 1.9484 2.2355 2.2355 3.3435 3.3435 3.3821 3.3821 3.5458 3.5458 3.6871 3.6871 4.3871 4.3871 4.8568 4.8568 6.1780 6.1780 6.6346 6.6346 7.3563 7.3563 7.6130 7.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3952-0.8308 ( 20449 PWs) bands (ev): -40.7515 -40.7515 -40.7514 -40.7514 -8.4955 -8.4955 -7.3951 -7.3951 -7.2907 -7.2907 -7.0874 -7.0874 -4.5704 -4.5704 -3.2166 -3.2166 0.2267 0.2267 1.4518 1.4518 1.4971 1.4971 2.0354 2.0354 2.2256 2.2256 2.5677 2.5677 2.8403 2.8403 3.1772 3.1772 3.6385 3.6385 3.7433 3.7433 4.2889 4.2889 4.8540 4.8540 6.2151 6.2151 6.6975 6.6975 6.9868 6.9868 7.5160 7.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3952-0.6220 ( 20433 PWs) bands (ev): -40.7514 -40.7514 -40.7514 -40.7514 -8.5195 -8.5195 -7.3206 -7.3206 -7.3033 -7.3033 -7.0684 -7.0684 -4.7575 -4.7575 -3.1079 -3.1079 0.3647 0.3647 1.1174 1.1174 1.6691 1.6691 1.9923 1.9923 2.3366 2.3366 2.5627 2.5627 2.9141 2.9141 2.9905 2.9905 3.7280 3.7280 3.9614 3.9614 4.3711 4.3711 4.9636 4.9636 6.2021 6.2021 6.5026 6.5026 6.9832 6.9832 7.3045 7.3045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4049 0.0000 ( 20446 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.5569 -8.5569 -7.2998 -7.2998 -7.2492 -7.2492 -7.0723 -7.0723 -4.7599 -4.7599 -3.1673 -3.1673 0.3031 0.3031 1.3258 1.3258 1.6733 1.6733 1.8887 1.8887 2.1820 2.1820 2.5418 2.5418 2.8961 2.8961 3.2399 3.2399 3.6944 3.6944 3.9079 3.9079 4.2383 4.2383 5.1128 5.1128 6.1990 6.1990 6.6324 6.6324 6.9661 6.9661 7.0962 7.0962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4049 0.2089 ( 20455 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.4734 -8.4734 -7.5119 -7.5119 -7.2335 -7.2335 -7.0539 -7.0539 -4.5452 -4.5452 -3.2609 -3.2609 0.3078 0.3078 1.3548 1.3548 1.7031 1.7031 1.7873 1.7873 2.2237 2.2237 2.5974 2.5974 2.9411 2.9411 3.2049 3.2049 3.7000 3.7000 3.9234 3.9234 3.9902 3.9902 4.8280 4.8280 6.3418 6.3418 6.5394 6.5394 7.1151 7.1151 7.4511 7.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4049 0.4177 ( 20428 PWs) bands (ev): -40.7515 -40.7515 -40.7514 -40.7514 -8.2359 -8.2359 -7.8868 -7.8868 -7.1833 -7.1833 -7.1061 -7.1061 -4.0612 -4.0612 -3.5715 -3.5715 0.6456 0.6456 1.2957 1.2957 1.4501 1.4501 1.6959 1.6959 2.0727 2.0727 2.2324 2.2324 3.0596 3.0596 3.6133 3.6133 3.6448 3.6448 3.7495 3.7495 4.3476 4.3476 4.6017 4.6017 6.3624 6.3624 6.4440 6.4440 7.1888 7.1888 7.6708 7.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4049-0.4177 ( 20428 PWs) bands (ev): -40.7515 -40.7515 -40.7514 -40.7514 -8.2359 -8.2359 -7.8868 -7.8868 -7.1833 -7.1833 -7.1060 -7.1060 -4.0612 -4.0612 -3.5715 -3.5715 0.6456 0.6456 1.2957 1.2957 1.4501 1.4501 1.6959 1.6959 2.0727 2.0727 2.2324 2.2324 3.0596 3.0596 3.6133 3.6133 3.6448 3.6448 3.7495 3.7495 4.3476 4.3476 4.6017 4.6017 6.3624 6.3624 6.4440 6.4440 7.1888 7.1888 7.6708 7.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4049-0.2089 ( 20455 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.4734 -8.4734 -7.5119 -7.5119 -7.2335 -7.2335 -7.0539 -7.0539 -4.5452 -4.5452 -3.2609 -3.2609 0.3078 0.3078 1.3548 1.3548 1.7031 1.7031 1.7873 1.7873 2.2237 2.2237 2.5974 2.5974 2.9411 2.9411 3.2049 3.2049 3.7000 3.7000 3.9234 3.9234 3.9902 3.9902 4.8280 4.8280 6.3418 6.3418 6.5394 6.5394 7.1151 7.1151 7.4511 7.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2048-0.1033 ( 20445 PWs) bands (ev): -40.7516 -40.7516 -40.7512 -40.7512 -8.6315 -8.6315 -7.5785 -7.5785 -7.1428 -7.1428 -6.9576 -6.9576 -4.1791 -4.1791 -2.9426 -2.9426 0.1663 0.1663 0.6178 0.6178 1.4246 1.4246 1.8022 1.8022 1.9565 1.9565 2.4528 2.4528 2.7713 2.7713 3.0525 3.0525 3.1863 3.1863 3.7713 3.7713 3.9504 3.9504 4.7227 4.7227 6.5219 6.5219 7.1192 7.1192 7.7046 7.7046 8.2440 8.2440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2048 0.1056 ( 20460 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.7053 -8.7053 -7.2431 -7.2431 -7.2225 -7.2225 -7.0840 -7.0840 -4.3781 -4.3781 -2.7992 -2.7992 0.0794 0.0794 0.7223 0.7223 1.3007 1.3007 1.7657 1.7657 2.0494 2.0494 2.5204 2.5204 2.7296 2.7296 2.9904 2.9904 3.3912 3.3912 3.7036 3.7036 4.0781 4.0781 4.6715 4.6715 6.5703 6.5703 7.0097 7.0097 7.5587 7.5587 8.3722 8.3723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2048 0.3144 ( 20438 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.6005 -8.6005 -7.4731 -7.4731 -7.2744 -7.2744 -7.0235 -7.0235 -4.1577 -4.1577 -2.8623 -2.8623 0.2350 0.2350 0.7363 0.7363 1.2601 1.2601 1.5078 1.5078 2.1391 2.1391 2.4780 2.4780 2.6734 2.6734 3.3755 3.3755 3.4799 3.4799 3.5334 3.5334 3.9228 3.9228 4.3392 4.3392 6.6700 6.6700 7.1676 7.1676 7.6113 7.6113 8.4159 8.4159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2048-0.5210 ( 20426 PWs) bands (ev): -40.7515 -40.7515 -40.7513 -40.7513 -8.3483 -8.3483 -7.9541 -7.9541 -7.2011 -7.2011 -6.9857 -6.9857 -3.6842 -3.6842 -3.1917 -3.1917 0.4557 0.4557 0.7542 0.7542 1.2743 1.2743 1.4049 1.4049 1.8872 1.8872 2.2005 2.2005 3.0007 3.0007 3.1328 3.1328 3.5072 3.5072 3.6136 3.6136 3.9544 3.9544 4.3946 4.3946 6.5717 6.5717 7.3871 7.3871 7.8006 7.8006 8.1356 8.1357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2048-0.3121 ( 20426 PWs) bands (ev): -40.7516 -40.7516 -40.7513 -40.7513 -8.3735 -8.3735 -7.9848 -7.9848 -7.0697 -7.0697 -7.0221 -7.0221 -3.7227 -3.7227 -3.2155 -3.2155 0.4803 0.4803 0.6238 0.6238 1.2182 1.2182 1.4700 1.4700 2.1208 2.1208 2.3723 2.3723 2.6387 2.6387 3.1734 3.1734 3.4906 3.4906 3.6084 3.6084 4.0718 4.0718 4.2975 4.2975 6.5287 6.5287 7.3017 7.3017 7.8010 7.8010 8.1947 8.1947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5383 ev ! total energy = -153.67150250 Ry Harris-Foulkes estimate = -153.67150249 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.61106840 Ry hartree contribution = 20.14085265 Ry xc contribution = -52.16855411 Ry ewald contribution = -110.03273265 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiSbS2.save init_run : 9.37s CPU 9.58s WALL ( 1 calls) electrons : 275.97s CPU 279.19s WALL ( 1 calls) Called by init_run: wfcinit : 8.71s CPU 8.80s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 237.10s CPU 238.48s WALL ( 11 calls) sum_band : 36.64s CPU 37.61s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 2.16s CPU 3.06s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.86s CPU 1.95s WALL ( 1449 calls) cegterg : 212.36s CPU 213.45s WALL ( 693 calls) Called by sum_band: sum_band:bec : 4.47s CPU 4.47s WALL ( 693 calls) addusdens : 1.43s CPU 2.20s WALL ( 11 calls) Called by *egterg: h_psi : 169.32s CPU 170.32s WALL ( 2864 calls) s_psi : 10.14s CPU 10.11s WALL ( 2864 calls) g_psi : 0.45s CPU 0.45s WALL ( 2108 calls) cdiaghg : 14.85s CPU 14.96s WALL ( 2801 calls) cegterg:over : 7.60s CPU 7.56s WALL ( 2108 calls) cegterg:upda : 7.82s CPU 7.77s WALL ( 2108 calls) cegterg:last : 2.49s CPU 2.49s WALL ( 701 calls) cdiaghg:chol : 0.94s CPU 0.92s WALL ( 2801 calls) cdiaghg:inve : 0.58s CPU 0.53s WALL ( 2801 calls) cdiaghg:para : 0.80s CPU 0.87s WALL ( 5602 calls) Called by h_psi: h_psi:vloc : 148.00s CPU 148.95s WALL ( 2864 calls) h_psi:vnl : 20.66s CPU 20.68s WALL ( 2864 calls) add_vuspsi : 10.42s CPU 10.55s WALL ( 2864 calls) General routines calbec : 13.38s CPU 13.30s WALL ( 3557 calls) fft : 0.16s CPU 0.17s WALL ( 224 calls) fftw : 162.84s CPU 164.03s WALL ( 462124 calls) Parallel routines fft_scatter : 46.59s CPU 46.61s WALL ( 462348 calls) PWSCF : 4m55.54s CPU 5m 2.28s WALL This run was terminated on: 20:41: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=