Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 4:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 39 10 2925 1905 272 Max 52 40 11 2934 1933 281 Sum 3729 2817 769 210941 138373 19951 bravais-lattice index = 14 lattice parameter (alat) = 10.5946 a.u. unit-cell volume = 1430.8448 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 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)= 10.594600 celldm(2)= 1.000000 celldm(3)= 1.223954 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.183360 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.183360 0.983046 0.000000 ) a(3) = ( 0.000000 0.000000 1.223954 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.186522 -0.000000 ) b(2) = ( 0.000000 1.017246 -0.000000 ) b(3) = ( 0.000000 0.000000 0.817024 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Au 11.00 196.96660 Au( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6119768 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6119768 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2042561), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4085122), wk = 0.0100000 k( 4) = ( 0.0000000 0.2034493 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2034493 0.2042561), wk = 0.0400000 k( 6) = ( 0.0000000 0.2034493 -0.4085122), wk = 0.0200000 k( 7) = ( 0.0000000 0.4068986 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4068986 0.2042561), wk = 0.0400000 k( 9) = ( 0.0000000 0.4068986 -0.4085122), wk = 0.0200000 k( 10) = ( 0.2000000 0.0373044 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0373044 0.2042561), wk = 0.0400000 k( 12) = ( 0.2000000 0.0373044 -0.4085122), wk = 0.0200000 k( 13) = ( 0.2000000 0.2407537 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2407537 0.2042561), wk = 0.0400000 k( 15) = ( 0.2000000 0.2407537 -0.4085122), wk = 0.0200000 k( 16) = ( 0.2000000 0.4442030 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4442030 0.2042561), wk = 0.0400000 k( 18) = ( 0.2000000 0.4442030 -0.4085122), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3695942 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3695942 0.2042561), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3695942 -0.4085122), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1661449 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1661449 0.2042561), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1661449 -0.4085122), wk = 0.0200000 k( 25) = ( 0.4000000 0.0746087 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0746087 0.2042561), wk = 0.0400000 k( 27) = ( 0.4000000 0.0746087 -0.4085122), wk = 0.0200000 k( 28) = ( 0.4000000 0.2780580 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2780580 0.2042561), wk = 0.0400000 k( 30) = ( 0.4000000 0.2780580 -0.4085122), wk = 0.0200000 k( 31) = ( 0.4000000 0.4815073 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4815073 0.2042561), wk = 0.0400000 k( 33) = ( 0.4000000 0.4815073 -0.4085122), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3322899 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3322899 0.2042561), wk = 0.0400000 k( 36) = ( 0.4000000 -0.3322899 -0.4085122), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1288406 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1288406 0.2042561), wk = 0.0400000 k( 39) = ( 0.4000000 -0.1288406 -0.4085122), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 210941 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 138373 G-vectors FFT dimensions: ( 64, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 484, 62) NL pseudopotentials 0.81 Mb ( 242, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2927) G-vector shells 0.01 Mb ( 1489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 484, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.42 Mb ( 220, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 51.92326, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 102.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 2.5 total cpu time spent up to now is 35.8 secs total energy = -290.85251532 Ry Harris-Foulkes estimate = -291.16648728 Ry estimated scf accuracy < 0.42199919 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 3.2 total cpu time spent up to now is 51.3 secs total energy = -290.93465796 Ry Harris-Foulkes estimate = -291.13663577 Ry estimated scf accuracy < 0.36731954 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.1 secs total energy = -291.02561220 Ry Harris-Foulkes estimate = -291.03014255 Ry estimated scf accuracy < 0.00959387 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.9 total cpu time spent up to now is 81.5 secs total energy = -291.02961538 Ry Harris-Foulkes estimate = -291.02982500 Ry estimated scf accuracy < 0.00068248 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.8 total cpu time spent up to now is 98.7 secs total energy = -291.02982848 Ry Harris-Foulkes estimate = -291.02989606 Ry estimated scf accuracy < 0.00016637 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 111.5 secs total energy = -291.02987202 Ry Harris-Foulkes estimate = -291.02987259 Ry estimated scf accuracy < 0.00000759 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 4.0 total cpu time spent up to now is 130.7 secs total energy = -291.02987678 Ry Harris-Foulkes estimate = -291.02987696 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 143.9 secs total energy = -291.02987696 Ry Harris-Foulkes estimate = -291.02987695 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 4.0 total cpu time spent up to now is 162.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17281 PWs) bands (ev): -14.4557 -14.4557 -14.3398 -14.3398 -7.0356 -7.0356 -6.3284 -6.3284 -3.4217 -3.4217 -3.0843 -3.0843 -2.1973 -2.1973 -1.8324 -1.8324 -1.6916 -1.6916 -1.5496 -1.5496 0.0323 0.0323 0.6915 0.6915 1.3584 1.3584 1.6981 1.6981 1.8756 1.8756 2.6579 2.6579 2.8171 2.8171 3.0341 3.0341 3.3823 3.3823 3.5582 3.5582 3.5963 3.5963 3.6866 3.6866 3.7357 3.7357 4.5963 4.5963 4.6069 4.6069 5.7244 5.7244 7.6079 7.6079 7.9740 7.9740 8.0461 8.0461 9.5187 9.5187 10.0597 10.0598 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 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 0.2043 ( 17255 PWs) bands (ev): -14.4388 -14.4388 -14.3568 -14.3568 -6.9494 -6.9494 -6.4563 -6.4563 -3.3531 -3.3531 -3.1328 -3.1328 -2.0921 -2.0921 -1.8552 -1.8552 -1.7186 -1.7186 -1.5858 -1.5858 0.2171 0.2171 0.8434 0.8434 1.3653 1.3653 1.6765 1.6765 1.8375 1.8375 2.3534 2.3534 2.7272 2.7272 2.7807 2.7807 3.1228 3.1228 3.3999 3.3999 3.5439 3.5439 3.7524 3.7524 4.2546 4.2546 4.5419 4.5419 4.8798 4.8798 5.6244 5.6244 7.9104 7.9104 8.1698 8.1698 8.5070 8.5070 8.9040 8.9040 9.4665 9.4665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4085 ( 17276 PWs) bands (ev): -14.3978 -14.3978 -14.3978 -14.3978 -6.7223 -6.7223 -6.7223 -6.7223 -3.2369 -3.2369 -3.2369 -3.2369 -1.9264 -1.9264 -1.9264 -1.9264 -1.6801 -1.6801 -1.6801 -1.6801 0.6688 0.6688 0.6688 0.6688 1.6223 1.6223 1.6223 1.6223 1.7724 1.7724 1.7724 1.7724 2.6545 2.6545 2.6545 2.6545 3.3282 3.3282 3.3282 3.3282 3.4716 3.4716 3.4716 3.4716 4.5884 4.5884 4.5884 4.5884 5.3255 5.3255 5.3255 5.3255 8.2157 8.2157 8.2157 8.2157 8.5847 8.5847 8.5847 8.5847 9.7962 9.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2034-0.0000 ( 17286 PWs) bands (ev): -14.4520 -14.4520 -14.3407 -14.3407 -7.0500 -7.0500 -6.3385 -6.3385 -3.3973 -3.3973 -3.0911 -3.0911 -2.1646 -2.1646 -1.7885 -1.7885 -1.6956 -1.6956 -1.5882 -1.5882 0.0366 0.0366 0.7012 0.7012 1.3242 1.3242 1.7046 1.7046 1.8845 1.8845 2.6603 2.6603 2.7909 2.7909 3.0348 3.0348 3.3246 3.3246 3.4618 3.4618 3.5949 3.5949 3.6574 3.6574 3.7769 3.7769 4.3717 4.3717 4.6028 4.6028 5.6888 5.6888 7.7296 7.7296 8.1711 8.1711 8.7483 8.7483 9.3195 9.3195 9.9698 9.9698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2034 0.2043 ( 17298 PWs) bands (ev): -14.4357 -14.4357 -14.3570 -14.3570 -6.9634 -6.9634 -6.4665 -6.4665 -3.3379 -3.3379 -3.1342 -3.1342 -2.0759 -2.0759 -1.8204 -1.8204 -1.7208 -1.7208 -1.5743 -1.5743 0.1982 0.1982 0.8392 0.8392 1.3425 1.3425 1.6544 1.6544 1.8395 1.8395 2.3254 2.3254 2.7112 2.7112 2.7659 2.7659 3.1358 3.1358 3.4005 3.4005 3.5502 3.5502 3.6986 3.6986 4.1911 4.1911 4.5660 4.5660 4.7273 4.7273 5.5638 5.5638 8.1372 8.1372 8.3504 8.3504 8.8352 8.8352 9.0497 9.0497 9.3789 9.3789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2034-0.4085 ( 17258 PWs) bands (ev): -14.3964 -14.3964 -14.3963 -14.3963 -6.7350 -6.7350 -6.7340 -6.7340 -3.2347 -3.2347 -3.2258 -3.2258 -1.9236 -1.9236 -1.9185 -1.9185 -1.6538 -1.6538 -1.6498 -1.6498 0.6512 0.6512 0.6556 0.6556 1.6099 1.6099 1.6102 1.6102 1.7029 1.7029 1.7799 1.7799 2.6329 2.6329 2.6456 2.6456 3.2563 3.2563 3.3588 3.3588 3.4734 3.4734 3.5049 3.5049 4.5776 4.5776 4.6034 4.6034 5.1648 5.1648 5.2290 5.2290 8.3779 8.3779 8.3974 8.3974 8.8116 8.8116 8.8353 8.8353 9.8710 9.8712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4069-0.0000 ( 17296 PWs) bands (ev): -14.4457 -14.4457 -14.3422 -14.3422 -7.0732 -7.0732 -6.3543 -6.3543 -3.3549 -3.3549 -3.1061 -3.1061 -2.1067 -2.1067 -1.7460 -1.7460 -1.6782 -1.6782 -1.6411 -1.6411 0.0411 0.0411 0.7030 0.7030 1.2470 1.2470 1.7384 1.7384 1.9049 1.9049 2.6546 2.6546 2.7958 2.7958 3.0556 3.0556 3.2824 3.2824 3.4128 3.4128 3.5344 3.5344 3.6088 3.6088 3.7077 3.7077 3.9850 3.9850 4.5761 4.5761 5.6763 5.6763 8.3843 8.3843 8.8680 8.8680 9.3537 9.3537 9.4527 9.4527 9.6754 9.6754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4069 0.2043 ( 17293 PWs) bands (ev): -14.4305 -14.4305 -14.3574 -14.3574 -6.9860 -6.9860 -6.4825 -6.4825 -3.3132 -3.3132 -3.1381 -3.1381 -2.0494 -2.0494 -1.7924 -1.7924 -1.6881 -1.6881 -1.5566 -1.5566 0.1683 0.1683 0.8234 0.8234 1.2885 1.2885 1.6336 1.6336 1.8436 1.8436 2.2829 2.2829 2.7101 2.7101 2.7451 2.7451 3.1887 3.1887 3.4086 3.4086 3.4997 3.4997 3.6116 3.6116 4.1258 4.1258 4.3592 4.3592 4.6854 4.6854 5.4759 5.4759 8.5022 8.5022 8.8428 8.8428 9.2182 9.2182 9.3909 9.3909 9.6177 9.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4069-0.4085 ( 17274 PWs) bands (ev): -14.3939 -14.3939 -14.3939 -14.3939 -6.7544 -6.7544 -6.7538 -6.7538 -3.2231 -3.2231 -3.2177 -3.2177 -1.9137 -1.9137 -1.9110 -1.9110 -1.6038 -1.6038 -1.6016 -1.6016 0.6256 0.6256 0.6277 0.6277 1.5868 1.5868 1.5873 1.5873 1.6674 1.6674 1.7152 1.7152 2.6145 2.6145 2.6265 2.6265 3.2573 3.2573 3.3104 3.3104 3.4920 3.4920 3.5169 3.5169 4.5919 4.5919 4.6013 4.6013 4.9687 4.9687 5.0117 5.0117 8.6357 8.6357 8.6444 8.6444 9.4062 9.4062 9.5532 9.5532 9.8082 9.8084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0373-0.0000 ( 17286 PWs) bands (ev): -14.4520 -14.4520 -14.3407 -14.3407 -7.0500 -7.0500 -6.3385 -6.3385 -3.3973 -3.3973 -3.0911 -3.0911 -2.1646 -2.1646 -1.7885 -1.7885 -1.6956 -1.6956 -1.5882 -1.5882 0.0366 0.0366 0.7012 0.7012 1.3242 1.3242 1.7046 1.7046 1.8845 1.8845 2.6603 2.6603 2.7909 2.7909 3.0348 3.0348 3.3246 3.3246 3.4618 3.4618 3.5949 3.5949 3.6574 3.6574 3.7769 3.7769 4.3717 4.3717 4.6028 4.6028 5.6888 5.6888 7.7296 7.7296 8.1711 8.1711 8.7483 8.7483 9.3195 9.3195 9.9698 9.9698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0373 0.2043 ( 17298 PWs) bands (ev): -14.4357 -14.4357 -14.3570 -14.3570 -6.9634 -6.9634 -6.4665 -6.4665 -3.3379 -3.3379 -3.1342 -3.1342 -2.0759 -2.0759 -1.8204 -1.8204 -1.7208 -1.7208 -1.5743 -1.5743 0.1982 0.1982 0.8392 0.8392 1.3425 1.3425 1.6544 1.6544 1.8395 1.8395 2.3254 2.3254 2.7112 2.7112 2.7659 2.7659 3.1358 3.1358 3.4005 3.4005 3.5502 3.5502 3.6986 3.6986 4.1911 4.1911 4.5660 4.5660 4.7273 4.7273 5.5638 5.5638 8.1372 8.1372 8.3504 8.3504 8.8352 8.8352 9.0497 9.0497 9.3789 9.3789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0373-0.4085 ( 17258 PWs) bands (ev): -14.3964 -14.3964 -14.3963 -14.3963 -6.7350 -6.7350 -6.7340 -6.7340 -3.2347 -3.2347 -3.2258 -3.2258 -1.9236 -1.9236 -1.9185 -1.9185 -1.6538 -1.6538 -1.6498 -1.6498 0.6512 0.6512 0.6556 0.6556 1.6099 1.6099 1.6102 1.6102 1.7029 1.7029 1.7799 1.7799 2.6329 2.6329 2.6456 2.6456 3.2563 3.2563 3.3588 3.3588 3.4734 3.4734 3.5049 3.5049 4.5776 4.5776 4.6034 4.6034 5.1648 5.1648 5.2290 5.2290 8.3779 8.3779 8.3974 8.3974 8.8116 8.8116 8.8353 8.8353 9.8709 9.8712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2408-0.0000 ( 17301 PWs) bands (ev): -14.4485 -14.4485 -14.3410 -14.3410 -7.0559 -7.0559 -6.3725 -6.3725 -3.3806 -3.3806 -3.0786 -3.0786 -2.1649 -2.1649 -1.7206 -1.7206 -1.6568 -1.6568 -1.5831 -1.5831 0.0169 0.0169 0.6973 0.6973 1.2411 1.2411 1.6820 1.6820 1.8875 1.8875 2.6701 2.6701 2.8267 2.8267 3.0205 3.0205 3.3541 3.3541 3.5012 3.5012 3.6063 3.6063 3.6260 3.6260 3.7191 3.7191 4.0658 4.0658 4.5807 4.5807 5.5740 5.5740 7.9364 7.9364 8.1742 8.1742 8.9748 8.9748 9.3902 9.3902 10.2364 10.2364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2408 0.2043 ( 17298 PWs) bands (ev): -14.4327 -14.4327 -14.3567 -14.3567 -6.9713 -6.9713 -6.4942 -6.4942 -3.3239 -3.3239 -3.1260 -3.1260 -2.0765 -2.0765 -1.7816 -1.7816 -1.6817 -1.6817 -1.5638 -1.5638 0.2070 0.2070 0.8463 0.8463 1.2935 1.2935 1.6127 1.6127 1.8344 1.8344 2.3237 2.3237 2.7076 2.7076 2.7396 2.7396 3.1669 3.1669 3.4013 3.4013 3.5655 3.5655 3.7140 3.7140 4.1461 4.1461 4.4237 4.4237 4.5846 4.5846 5.4457 5.4457 8.3633 8.3633 8.5762 8.5762 8.7811 8.7811 8.9215 8.9215 9.6888 9.6888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2408-0.4085 ( 17258 PWs) bands (ev): -14.3947 -14.3947 -14.3947 -14.3947 -6.7514 -6.7514 -6.7489 -6.7489 -3.2408 -3.2408 -3.2077 -3.2077 -1.9280 -1.9280 -1.9068 -1.9068 -1.6186 -1.6186 -1.6084 -1.6084 0.6604 0.6604 0.6649 0.6649 1.6146 1.6146 1.6210 1.6210 1.6480 1.6480 1.7278 1.7278 2.6123 2.6123 2.6226 2.6226 3.2642 3.2642 3.4130 3.4130 3.4800 3.4800 3.5399 3.5399 4.5298 4.5298 4.5453 4.5453 4.9674 4.9674 5.0880 5.0880 8.4554 8.4554 8.4845 8.4845 8.9644 8.9644 9.0330 9.0330 9.5349 9.5767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4442-0.0000 ( 17291 PWs) bands (ev): -14.4430 -14.4430 -14.3427 -14.3427 -7.0582 -7.0582 -6.3734 -6.3734 -3.3629 -3.3629 -3.1096 -3.1096 -2.1373 -2.1373 -1.7655 -1.7655 -1.6602 -1.6602 -1.6439 -1.6439 0.0213 0.0213 0.7115 0.7115 1.2405 1.2405 1.7189 1.7189 1.8947 1.8947 2.6904 2.6904 2.8281 2.8281 3.0391 3.0391 3.3253 3.3253 3.5139 3.5139 3.5545 3.5545 3.5990 3.5990 3.7298 3.7298 3.8998 3.8998 4.5820 4.5820 5.6707 5.6707 8.2696 8.2696 8.7764 8.7764 9.0832 9.0832 9.4088 9.4088 9.8387 9.8387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4442 0.2043 ( 17290 PWs) bands (ev): -14.4283 -14.4283 -14.3573 -14.3573 -6.9734 -6.9734 -6.4942 -6.4942 -3.3212 -3.3212 -3.1491 -3.1491 -2.0732 -2.0732 -1.8146 -1.8146 -1.7008 -1.7008 -1.5705 -1.5705 0.1900 0.1900 0.8477 0.8477 1.2888 1.2888 1.6311 1.6311 1.8419 1.8419 2.3150 2.3150 2.7221 2.7221 2.7493 2.7493 3.2217 3.2217 3.4438 3.4438 3.5595 3.5595 3.6320 3.6320 4.0731 4.0731 4.3262 4.3262 4.6564 4.6564 5.4599 5.4599 8.4801 8.4801 8.7067 8.7067 9.0454 9.0454 9.3356 9.3356 9.8211 9.8212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4442-0.4085 ( 17274 PWs) bands (ev): -14.3928 -14.3928 -14.3927 -14.3927 -6.7522 -6.7522 -6.7498 -6.7498 -3.2561 -3.2561 -3.2165 -3.2165 -1.9569 -1.9569 -1.9271 -1.9271 -1.6235 -1.6235 -1.6033 -1.6033 0.6486 0.6486 0.6513 0.6513 1.6034 1.6034 1.6084 1.6084 1.6962 1.6962 1.7130 1.7130 2.6130 2.6130 2.6513 2.6513 3.3164 3.3164 3.3849 3.3849 3.4940 3.4940 3.5401 3.5401 4.5216 4.5216 4.5600 4.5600 4.9129 4.9129 5.0161 5.0161 8.3976 8.3976 8.4082 8.4082 9.4619 9.4619 9.6265 9.6265 9.9357 9.9539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3696 0.0000 ( 17308 PWs) bands (ev): -14.4432 -14.4432 -14.3433 -14.3433 -7.0535 -7.0535 -6.3401 -6.3401 -3.3678 -3.3678 -3.1423 -3.1423 -2.1124 -2.1124 -1.8318 -1.8318 -1.7403 -1.7403 -1.6826 -1.6826 0.0421 0.0421 0.7161 0.7161 1.3308 1.3308 1.7616 1.7616 1.9004 1.9004 2.6796 2.6796 2.8045 2.8045 3.0757 3.0757 3.3249 3.3249 3.4091 3.4091 3.5513 3.5513 3.5983 3.5983 3.7020 3.7020 4.1867 4.1867 4.6098 4.6098 5.8178 5.8178 8.4968 8.4968 8.7406 8.7406 9.2415 9.2415 9.2851 9.2851 9.3988 9.3988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3696 0.2043 ( 17295 PWs) bands (ev): -14.4286 -14.4286 -14.3579 -14.3579 -6.9666 -6.9666 -6.4667 -6.4667 -3.3334 -3.3334 -3.1715 -3.1715 -2.0758 -2.0758 -1.8539 -1.8539 -1.7550 -1.7550 -1.5967 -1.5967 0.1724 0.1724 0.8368 0.8368 1.3382 1.3382 1.6791 1.6791 1.8525 1.8525 2.3170 2.3170 2.7412 2.7412 2.7662 2.7662 3.2345 3.2345 3.4254 3.4254 3.5154 3.5154 3.6169 3.6169 4.1248 4.1248 4.4819 4.4819 4.7310 4.7310 5.5841 5.5841 8.3922 8.3922 8.7152 8.7152 9.1220 9.1220 9.3820 9.3820 9.6964 9.6964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3696-0.4085 ( 17264 PWs) bands (ev): -14.3932 -14.3932 -14.3932 -14.3932 -6.7363 -6.7363 -6.7354 -6.7354 -3.2591 -3.2591 -3.2398 -3.2398 -1.9747 -1.9747 -1.9570 -1.9570 -1.6522 -1.6522 -1.6401 -1.6401 0.6318 0.6318 0.6353 0.6353 1.5907 1.5907 1.5920 1.5920 1.7482 1.7482 1.7826 1.7826 2.6416 2.6416 2.6758 2.6758 3.3143 3.3143 3.3202 3.3202 3.5137 3.5137 3.5161 3.5161 4.5955 4.5955 4.6210 4.6210 5.0768 5.0768 5.0889 5.0889 8.5599 8.5599 8.6162 8.6162 9.1515 9.1515 9.2887 9.2887 10.0543 10.0554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1661-0.0000 ( 17281 PWs) bands (ev): -14.4488 -14.4488 -14.3420 -14.3420 -7.0482 -7.0482 -6.3183 -6.3183 -3.3920 -3.3920 -3.1291 -3.1291 -2.1399 -2.1399 -1.8498 -1.8498 -1.7447 -1.7447 -1.6467 -1.6467 0.0516 0.0516 0.7120 0.7120 1.3747 1.3747 1.7509 1.7509 1.8997 1.8997 2.6701 2.6701 2.7658 2.7658 3.0714 3.0714 3.2961 3.2961 3.3993 3.3993 3.5923 3.5923 3.6554 3.6554 3.7455 3.7455 4.4527 4.4527 4.6257 4.6257 5.8106 5.8106 8.0853 8.0853 8.6234 8.6234 8.6581 8.6581 9.3043 9.3043 9.4910 9.4910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1661 0.2043 ( 17296 PWs) bands (ev): -14.4332 -14.4332 -14.3576 -14.3576 -6.9602 -6.9602 -6.4494 -6.4494 -3.3457 -3.3457 -3.1617 -3.1617 -2.0816 -2.0816 -1.8600 -1.8600 -1.7672 -1.7672 -1.5881 -1.5881 0.1773 0.1773 0.8324 0.8324 1.3642 1.3642 1.6977 1.6977 1.8516 1.8516 2.3205 2.3205 2.7369 2.7369 2.7749 2.7749 3.1736 3.1736 3.4105 3.4105 3.5399 3.5399 3.6342 3.6342 4.1756 4.1756 4.6256 4.6256 4.7912 4.7912 5.6403 5.6403 8.3887 8.3887 8.6022 8.6022 8.8051 8.8051 8.9637 8.9637 9.6825 9.6825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1661-0.4085 ( 17280 PWs) bands (ev): -14.3954 -14.3954 -14.3954 -14.3954 -6.7255 -6.7255 -6.7255 -6.7255 -3.2467 -3.2467 -3.2467 -3.2467 -1.9565 -1.9565 -1.9565 -1.9565 -1.6640 -1.6640 -1.6640 -1.6640 0.6348 0.6348 0.6348 0.6348 1.5934 1.5934 1.5934 1.5934 1.7873 1.7873 1.7873 1.7873 2.6664 2.6664 2.6664 2.6664 3.2988 3.2988 3.2988 3.2988 3.4946 3.4946 3.4946 3.4946 4.6158 4.6158 4.6158 4.6158 5.2321 5.2321 5.2321 5.2321 8.6113 8.6113 8.6113 8.6113 9.0626 9.0626 9.0626 9.0626 9.7186 9.7186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0746-0.0000 ( 17296 PWs) bands (ev): -14.4457 -14.4457 -14.3422 -14.3422 -7.0732 -7.0732 -6.3543 -6.3543 -3.3549 -3.3549 -3.1061 -3.1061 -2.1067 -2.1067 -1.7460 -1.7460 -1.6782 -1.6782 -1.6411 -1.6411 0.0411 0.0411 0.7030 0.7030 1.2470 1.2470 1.7384 1.7384 1.9049 1.9049 2.6546 2.6546 2.7958 2.7958 3.0556 3.0556 3.2824 3.2824 3.4128 3.4128 3.5344 3.5344 3.6088 3.6088 3.7077 3.7077 3.9850 3.9850 4.5761 4.5761 5.6763 5.6763 8.3843 8.3843 8.8680 8.8680 9.3537 9.3537 9.4527 9.4527 9.6754 9.6754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0746 0.2043 ( 17293 PWs) bands (ev): -14.4305 -14.4305 -14.3574 -14.3574 -6.9860 -6.9860 -6.4825 -6.4825 -3.3132 -3.3132 -3.1381 -3.1381 -2.0494 -2.0494 -1.7924 -1.7924 -1.6881 -1.6881 -1.5566 -1.5566 0.1683 0.1683 0.8234 0.8234 1.2885 1.2885 1.6336 1.6336 1.8436 1.8436 2.2829 2.2829 2.7101 2.7101 2.7451 2.7451 3.1887 3.1887 3.4086 3.4086 3.4997 3.4997 3.6116 3.6116 4.1258 4.1258 4.3592 4.3592 4.6854 4.6854 5.4759 5.4759 8.5022 8.5022 8.8428 8.8428 9.2182 9.2182 9.3909 9.3909 9.6176 9.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0746-0.4085 ( 17274 PWs) bands (ev): -14.3939 -14.3939 -14.3939 -14.3939 -6.7544 -6.7544 -6.7538 -6.7538 -3.2231 -3.2231 -3.2177 -3.2177 -1.9137 -1.9137 -1.9110 -1.9110 -1.6038 -1.6038 -1.6016 -1.6016 0.6256 0.6256 0.6277 0.6277 1.5868 1.5868 1.5873 1.5873 1.6674 1.6674 1.7152 1.7152 2.6145 2.6145 2.6265 2.6265 3.2573 3.2573 3.3104 3.3104 3.4920 3.4920 3.5169 3.5169 4.5919 4.5919 4.6013 4.6013 4.9687 4.9687 5.0117 5.0117 8.6357 8.6357 8.6444 8.6444 9.4062 9.4063 9.5532 9.5532 9.8082 9.8084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2781-0.0000 ( 17291 PWs) bands (ev): -14.4430 -14.4430 -14.3427 -14.3427 -7.0582 -7.0582 -6.3734 -6.3734 -3.3629 -3.3629 -3.1096 -3.1096 -2.1373 -2.1373 -1.7655 -1.7655 -1.6602 -1.6602 -1.6439 -1.6439 0.0213 0.0213 0.7115 0.7115 1.2405 1.2405 1.7189 1.7189 1.8947 1.8947 2.6904 2.6904 2.8281 2.8281 3.0391 3.0391 3.3253 3.3253 3.5139 3.5139 3.5545 3.5545 3.5990 3.5990 3.7298 3.7298 3.8998 3.8998 4.5820 4.5820 5.6707 5.6707 8.2696 8.2696 8.7764 8.7764 9.0832 9.0832 9.4088 9.4088 9.8387 9.8387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2781 0.2043 ( 17290 PWs) bands (ev): -14.4283 -14.4283 -14.3573 -14.3573 -6.9734 -6.9734 -6.4942 -6.4942 -3.3212 -3.3212 -3.1491 -3.1491 -2.0732 -2.0732 -1.8146 -1.8146 -1.7008 -1.7008 -1.5705 -1.5705 0.1900 0.1900 0.8477 0.8477 1.2888 1.2888 1.6311 1.6311 1.8419 1.8419 2.3150 2.3150 2.7221 2.7221 2.7493 2.7493 3.2217 3.2217 3.4438 3.4438 3.5595 3.5595 3.6320 3.6320 4.0731 4.0731 4.3262 4.3262 4.6564 4.6564 5.4599 5.4599 8.4801 8.4801 8.7067 8.7067 9.0454 9.0454 9.3356 9.3356 9.8211 9.8212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2781-0.4085 ( 17274 PWs) bands (ev): -14.3928 -14.3928 -14.3927 -14.3927 -6.7522 -6.7522 -6.7498 -6.7498 -3.2561 -3.2561 -3.2165 -3.2165 -1.9569 -1.9569 -1.9271 -1.9271 -1.6235 -1.6235 -1.6033 -1.6033 0.6486 0.6486 0.6513 0.6513 1.6034 1.6034 1.6084 1.6084 1.6962 1.6962 1.7130 1.7130 2.6130 2.6130 2.6513 2.6513 3.3164 3.3164 3.3849 3.3849 3.4940 3.4940 3.5401 3.5401 4.5216 4.5216 4.5600 4.5600 4.9129 4.9129 5.0161 5.0161 8.3976 8.3976 8.4082 8.4082 9.4619 9.4619 9.6265 9.6265 9.9357 9.9357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4815-0.0000 ( 17306 PWs) bands (ev): -14.4388 -14.4388 -14.3441 -14.3441 -7.0282 -7.0282 -6.3722 -6.3722 -3.3793 -3.3793 -3.1509 -3.1509 -2.1590 -2.1590 -1.8439 -1.8439 -1.7543 -1.7543 -1.6611 -1.6611 0.0089 0.0089 0.7253 0.7253 1.3197 1.3197 1.7302 1.7302 1.8912 1.8912 2.7362 2.7362 2.8476 2.8476 3.0537 3.0537 3.3859 3.3859 3.4987 3.4987 3.5902 3.5902 3.6304 3.6304 3.7120 3.7120 4.0936 4.0936 4.6164 4.6164 5.8592 5.8592 8.1500 8.1500 8.4658 8.4658 8.9715 8.9716 9.2538 9.2538 10.4372 10.4372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4815 0.2043 ( 17300 PWs) bands (ev): -14.4248 -14.4248 -14.3579 -14.3579 -6.9454 -6.9454 -6.4865 -6.4865 -3.3439 -3.3439 -3.1920 -3.1920 -2.1089 -2.1089 -1.8814 -1.8814 -1.7825 -1.7825 -1.6211 -1.6211 0.2066 0.2066 0.8727 0.8727 1.3365 1.3365 1.6757 1.6757 1.8491 1.8491 2.3606 2.3606 2.7587 2.7587 2.7791 2.7791 3.2836 3.2836 3.4893 3.4893 3.5930 3.5930 3.6582 3.6582 4.0551 4.0551 4.4268 4.4268 4.6869 4.6869 5.5764 5.5764 8.2454 8.2454 8.6188 8.6188 9.0382 9.0382 9.1175 9.1175 9.8557 9.8557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4815-0.4085 ( 17278 PWs) bands (ev): -14.3913 -14.3913 -14.3913 -14.3913 -6.7319 -6.7319 -6.7297 -6.7297 -3.2931 -3.2931 -3.2560 -3.2560 -2.0292 -2.0292 -1.9927 -1.9927 -1.6698 -1.6698 -1.6577 -1.6577 0.6651 0.6651 0.6698 0.6698 1.6207 1.6207 1.6245 1.6245 1.7771 1.7771 1.7857 1.7857 2.6564 2.6564 2.7009 2.7009 3.4220 3.4220 3.4419 3.4419 3.5123 3.5123 3.5535 3.5535 4.5114 4.5114 4.5515 4.5515 5.0035 5.0035 5.0703 5.0703 8.1755 8.1755 8.1792 8.1792 9.4237 9.4237 9.4772 9.4772 9.9564 9.9565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3323-0.0000 ( 17334 PWs) bands (ev): -14.4389 -14.4389 -14.3445 -14.3445 -7.0255 -7.0255 -6.3511 -6.3511 -3.3816 -3.3816 -3.1730 -3.1730 -2.1417 -2.1417 -1.8765 -1.8765 -1.8060 -1.8060 -1.6892 -1.6892 0.0227 0.0227 0.7321 0.7321 1.3688 1.3688 1.7598 1.7598 1.8881 1.8881 2.7329 2.7329 2.8357 2.8357 3.0700 3.0700 3.3606 3.3606 3.5248 3.5248 3.5717 3.5717 3.5821 3.5821 3.6923 3.6923 4.2773 4.2773 4.6391 4.6391 5.9701 5.9701 7.9447 7.9447 8.6618 8.6618 9.1755 9.1755 9.4013 9.4013 10.0042 10.0043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3323 0.2043 ( 17295 PWs) bands (ev): -14.4250 -14.4250 -14.3583 -14.3583 -6.9413 -6.9413 -6.4690 -6.4690 -3.3502 -3.3502 -3.2081 -3.2081 -2.1119 -2.1119 -1.9070 -1.9070 -1.8125 -1.8125 -1.6335 -1.6335 0.1957 0.1957 0.8683 0.8683 1.3593 1.3593 1.7083 1.7083 1.8527 1.8527 2.3617 2.3617 2.7684 2.7684 2.7898 2.7898 3.2795 3.2795 3.4832 3.4832 3.5787 3.5787 3.6364 3.6364 4.0768 4.0768 4.5384 4.5384 4.7503 4.7503 5.6627 5.6627 8.2046 8.2046 8.4015 8.4015 9.0654 9.0654 9.5450 9.5450 9.8737 9.8737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3323-0.4085 ( 17298 PWs) bands (ev): -14.3915 -14.3915 -14.3915 -14.3915 -6.7213 -6.7213 -6.7213 -6.7213 -3.2830 -3.2830 -3.2830 -3.2830 -2.0288 -2.0288 -2.0288 -2.0288 -1.6789 -1.6789 -1.6789 -1.6789 0.6589 0.6589 0.6589 0.6589 1.6128 1.6128 1.6128 1.6128 1.8141 1.8141 1.8141 1.8141 2.6947 2.6947 2.6947 2.6947 3.3996 3.3996 3.3996 3.3996 3.5328 3.5328 3.5328 3.5328 4.5951 4.5951 4.5951 4.5951 5.1136 5.1136 5.1136 5.1136 8.2377 8.2377 8.2377 8.2377 9.2305 9.2305 9.2305 9.2306 10.2525 10.2525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1288-0.0000 ( 17308 PWs) bands (ev): -14.4432 -14.4432 -14.3433 -14.3433 -7.0535 -7.0535 -6.3401 -6.3401 -3.3678 -3.3678 -3.1423 -3.1423 -2.1124 -2.1124 -1.8318 -1.8318 -1.7403 -1.7403 -1.6826 -1.6826 0.0421 0.0421 0.7161 0.7161 1.3308 1.3308 1.7616 1.7616 1.9004 1.9004 2.6796 2.6796 2.8045 2.8045 3.0757 3.0757 3.3249 3.3249 3.4091 3.4091 3.5513 3.5513 3.5983 3.5983 3.7020 3.7020 4.1867 4.1867 4.6098 4.6098 5.8178 5.8178 8.4968 8.4968 8.7406 8.7406 9.2415 9.2415 9.2851 9.2851 9.3988 9.3988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1288 0.2043 ( 17295 PWs) bands (ev): -14.4286 -14.4286 -14.3579 -14.3579 -6.9666 -6.9666 -6.4667 -6.4667 -3.3334 -3.3334 -3.1715 -3.1715 -2.0758 -2.0758 -1.8539 -1.8539 -1.7550 -1.7550 -1.5967 -1.5967 0.1724 0.1724 0.8368 0.8368 1.3382 1.3382 1.6791 1.6791 1.8525 1.8525 2.3170 2.3170 2.7412 2.7412 2.7662 2.7662 3.2345 3.2345 3.4254 3.4254 3.5154 3.5154 3.6169 3.6169 4.1248 4.1248 4.4819 4.4819 4.7310 4.7310 5.5841 5.5841 8.3922 8.3922 8.7152 8.7152 9.1220 9.1220 9.3820 9.3820 9.6964 9.6964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1288-0.4085 ( 17264 PWs) bands (ev): -14.3932 -14.3932 -14.3932 -14.3932 -6.7363 -6.7363 -6.7354 -6.7354 -3.2591 -3.2591 -3.2398 -3.2398 -1.9747 -1.9747 -1.9570 -1.9570 -1.6522 -1.6522 -1.6401 -1.6401 0.6318 0.6318 0.6353 0.6353 1.5907 1.5907 1.5920 1.5920 1.7482 1.7482 1.7826 1.7826 2.6416 2.6416 2.6758 2.6758 3.3143 3.3143 3.3202 3.3202 3.5137 3.5137 3.5161 3.5161 4.5955 4.5955 4.6210 4.6210 5.0768 5.0768 5.0889 5.0889 8.5599 8.5599 8.6162 8.6162 9.1515 9.1515 9.2887 9.2887 10.0543 10.0555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3460 ev ! total energy = -291.02987698 Ry Harris-Foulkes estimate = -291.02987698 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.88978055 Ry hartree contribution = 59.84990005 Ry xc contribution = -89.12379974 Ry ewald contribution = -201.86619674 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAuSe.save init_run : 6.06s CPU 6.24s WALL ( 1 calls) electrons : 151.50s CPU 153.34s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 4.39s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 131.60s CPU 133.00s WALL ( 10 calls) sum_band : 17.56s CPU 17.82s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 2.31s CPU 2.34s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.48s WALL ( 819 calls) cegterg : 123.46s CPU 124.58s WALL ( 390 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.10s WALL ( 390 calls) addusdens : 0.49s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 93.48s CPU 94.54s WALL ( 1738 calls) s_psi : 2.86s CPU 2.89s WALL ( 1738 calls) g_psi : 0.16s CPU 0.14s WALL ( 1309 calls) cdiaghg : 19.44s CPU 19.43s WALL ( 1660 calls) cegterg:over : 4.28s CPU 4.30s WALL ( 1309 calls) cegterg:upda : 3.55s CPU 3.58s WALL ( 1309 calls) cegterg:last : 1.04s CPU 1.03s WALL ( 390 calls) cdiaghg:chol : 0.83s CPU 0.88s WALL ( 1660 calls) cdiaghg:inve : 0.47s CPU 0.47s WALL ( 1660 calls) cdiaghg:para : 1.17s CPU 1.11s WALL ( 3320 calls) Called by h_psi: h_psi:vloc : 83.12s CPU 84.21s WALL ( 1738 calls) h_psi:vnl : 10.11s CPU 10.10s WALL ( 1738 calls) add_vuspsi : 5.71s CPU 5.69s WALL ( 1738 calls) General routines calbec : 5.76s CPU 5.80s WALL ( 2128 calls) fft : 0.20s CPU 0.23s WALL ( 304 calls) ffts : 0.08s CPU 0.05s WALL ( 80 calls) fftw : 92.23s CPU 93.55s WALL ( 342372 calls) interpolate : 0.12s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 45.66s CPU 46.53s WALL ( 342756 calls) PWSCF : 2m46.42s CPU 2m52.30s WALL This run was terminated on: 20: 7:29 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=