Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 20 6 1219 706 122 Max 30 21 7 1226 723 129 Sum 1065 735 233 43975 25721 4513 bravais-lattice index = 14 lattice parameter (alat) = 7.8449 a.u. unit-cell volume = 611.0010 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 7.844939 celldm(2)= 1.000000 celldm(3)= 1.532990 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.564356 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.564356 0.825532 0.000000 ) a(3) = ( 0.000000 0.000000 1.532990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.683627 -0.000000 ) b(2) = ( 0.000000 1.211341 -0.000000 ) b(3) = ( 0.000000 0.000000 0.652320 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.7664952 ) 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 ) ( 0.7664952 ) 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= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1630800), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3261599), wk = 0.0051020 k( 4) = ( 0.0000000 0.1730487 -0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1730487 0.1630800), wk = 0.0204082 k( 6) = ( 0.0000000 0.1730487 -0.3261599), wk = 0.0102041 k( 7) = ( 0.0000000 0.3460973 -0.0000000), wk = 0.0102041 k( 8) = ( 0.0000000 0.3460973 0.1630800), wk = 0.0204082 k( 9) = ( 0.0000000 0.3460973 -0.3261599), wk = 0.0102041 k( 10) = ( 0.0000000 0.5191460 -0.0000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.5191460 0.1630800), wk = 0.0204082 k( 12) = ( 0.0000000 0.5191460 -0.3261599), wk = 0.0102041 k( 13) = ( 0.1428571 0.0976610 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.0976610 0.1630800), wk = 0.0204082 k( 15) = ( 0.1428571 0.0976610 -0.3261599), wk = 0.0102041 k( 16) = ( 0.1428571 0.2707097 -0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.2707097 0.1630800), wk = 0.0204082 k( 18) = ( 0.1428571 0.2707097 -0.3261599), wk = 0.0102041 k( 19) = ( 0.1428571 0.4437583 -0.0000000), wk = 0.0102041 k( 20) = ( 0.1428571 0.4437583 0.1630800), wk = 0.0204082 k( 21) = ( 0.1428571 0.4437583 -0.3261599), wk = 0.0102041 k( 22) = ( 0.1428571 0.6168070 -0.0000000), wk = 0.0102041 k( 23) = ( 0.1428571 0.6168070 0.1630800), wk = 0.0204082 k( 24) = ( 0.1428571 0.6168070 -0.3261599), wk = 0.0102041 k( 25) = ( 0.1428571 -0.4214850 0.0000000), wk = 0.0102041 k( 26) = ( 0.1428571 -0.4214850 0.1630800), wk = 0.0204082 k( 27) = ( 0.1428571 -0.4214850 -0.3261599), wk = 0.0102041 k( 28) = ( 0.1428571 -0.2484363 0.0000000), wk = 0.0102041 k( 29) = ( 0.1428571 -0.2484363 0.1630800), wk = 0.0204082 k( 30) = ( 0.1428571 -0.2484363 -0.3261599), wk = 0.0102041 k( 31) = ( 0.1428571 -0.0753876 0.0000000), wk = 0.0102041 k( 32) = ( 0.1428571 -0.0753876 0.1630800), wk = 0.0204082 k( 33) = ( 0.1428571 -0.0753876 -0.3261599), wk = 0.0102041 k( 34) = ( 0.2857143 0.1953220 -0.0000000), wk = 0.0102041 k( 35) = ( 0.2857143 0.1953220 0.1630800), wk = 0.0204082 k( 36) = ( 0.2857143 0.1953220 -0.3261599), wk = 0.0102041 k( 37) = ( 0.2857143 0.3683707 -0.0000000), wk = 0.0102041 k( 38) = ( 0.2857143 0.3683707 0.1630800), wk = 0.0204082 k( 39) = ( 0.2857143 0.3683707 -0.3261599), wk = 0.0102041 k( 40) = ( 0.2857143 0.5414194 -0.0000000), wk = 0.0102041 k( 41) = ( 0.2857143 0.5414194 0.1630800), wk = 0.0204082 k( 42) = ( 0.2857143 0.5414194 -0.3261599), wk = 0.0102041 k( 43) = ( 0.2857143 0.7144680 -0.0000000), wk = 0.0102041 k( 44) = ( 0.2857143 0.7144680 0.1630800), wk = 0.0204082 k( 45) = ( 0.2857143 0.7144680 -0.3261599), wk = 0.0102041 k( 46) = ( 0.2857143 -0.3238239 0.0000000), wk = 0.0102041 k( 47) = ( 0.2857143 -0.3238239 0.1630800), wk = 0.0204082 k( 48) = ( 0.2857143 -0.3238239 -0.3261599), wk = 0.0102041 k( 49) = ( 0.2857143 -0.1507753 -0.0000000), wk = 0.0102041 k( 50) = ( 0.2857143 -0.1507753 0.1630800), wk = 0.0204082 k( 51) = ( 0.2857143 -0.1507753 -0.3261599), wk = 0.0102041 k( 52) = ( 0.2857143 0.0222734 -0.0000000), wk = 0.0102041 k( 53) = ( 0.2857143 0.0222734 0.1630800), wk = 0.0204082 k( 54) = ( 0.2857143 0.0222734 -0.3261599), wk = 0.0102041 k( 55) = ( 0.4285714 0.2929831 -0.0000000), wk = 0.0102041 k( 56) = ( 0.4285714 0.2929831 0.1630800), wk = 0.0204082 k( 57) = ( 0.4285714 0.2929831 -0.3261599), wk = 0.0102041 k( 58) = ( 0.4285714 0.4660317 -0.0000000), wk = 0.0102041 k( 59) = ( 0.4285714 0.4660317 0.1630800), wk = 0.0204082 k( 60) = ( 0.4285714 0.4660317 -0.3261599), wk = 0.0102041 k( 61) = ( 0.4285714 0.6390804 -0.0000000), wk = 0.0102041 k( 62) = ( 0.4285714 0.6390804 0.1630800), wk = 0.0204082 k( 63) = ( 0.4285714 0.6390804 -0.3261599), wk = 0.0102041 k( 64) = ( 0.4285714 0.8121290 -0.0000000), wk = 0.0102041 k( 65) = ( 0.4285714 0.8121290 0.1630800), wk = 0.0204082 k( 66) = ( 0.4285714 0.8121290 -0.3261599), wk = 0.0102041 k( 67) = ( 0.4285714 -0.2261629 0.0000000), wk = 0.0102041 k( 68) = ( 0.4285714 -0.2261629 0.1630800), wk = 0.0204082 k( 69) = ( 0.4285714 -0.2261629 -0.3261599), wk = 0.0102041 k( 70) = ( 0.4285714 -0.0531143 -0.0000000), wk = 0.0102041 k( 71) = ( 0.4285714 -0.0531143 0.1630800), wk = 0.0204082 k( 72) = ( 0.4285714 -0.0531143 -0.3261599), wk = 0.0102041 k( 73) = ( 0.4285714 0.1199344 -0.0000000), wk = 0.0102041 k( 74) = ( 0.4285714 0.1199344 0.1630800), wk = 0.0204082 k( 75) = ( 0.4285714 0.1199344 -0.3261599), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0102041 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0102041 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0102041 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0102041 k( 13) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 19) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0102041 k( 20) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0102041 k( 22) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0102041 k( 23) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 24) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0102041 k( 25) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0102041 k( 26) = ( 0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0102041 k( 28) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0102041 k( 29) = ( 0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 30) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0102041 k( 31) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041 k( 32) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0204082 k( 33) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 34) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0102041 k( 35) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0204082 k( 36) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0102041 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0102041 k( 38) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 39) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0102041 k( 40) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0102041 k( 41) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 43) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0102041 k( 44) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0102041 k( 46) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0102041 k( 47) = ( 0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 50) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0204082 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0102041 k( 53) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 54) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0102041 k( 55) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0102041 k( 56) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0204082 k( 57) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0102041 k( 58) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0102041 k( 59) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 60) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0102041 k( 61) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0102041 k( 62) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 63) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0102041 k( 64) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041 k( 65) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 66) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 67) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 68) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0204082 k( 69) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 k( 70) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0102041 k( 71) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 72) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0102041 k( 73) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0102041 k( 74) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 75) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0102041 Dense grid: 43975 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 25721 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 192, 32) NL pseudopotentials 0.11 Mb ( 96, 76) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1222) G-vector shells 0.00 Mb ( 626) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 192, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 23.98476, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 8.1 secs total energy = -145.10943514 Ry Harris-Foulkes estimate = -145.29615751 Ry estimated scf accuracy < 0.38736761 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.2 total cpu time spent up to now is 11.4 secs total energy = -145.17016992 Ry Harris-Foulkes estimate = -145.17238713 Ry estimated scf accuracy < 0.00636040 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 7.1 total cpu time spent up to now is 17.9 secs total energy = -145.17251903 Ry Harris-Foulkes estimate = -145.17227856 Ry estimated scf accuracy < 0.00036052 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 3.7 total cpu time spent up to now is 21.9 secs total energy = -145.17258129 Ry Harris-Foulkes estimate = -145.17256694 Ry estimated scf accuracy < 0.00001034 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 2.7 total cpu time spent up to now is 25.3 secs total energy = -145.17258448 Ry Harris-Foulkes estimate = -145.17258398 Ry estimated scf accuracy < 0.00000035 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.9 total cpu time spent up to now is 29.2 secs total energy = -145.17258462 Ry Harris-Foulkes estimate = -145.17258461 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 2.9 total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3237 PWs) bands (ev): -28.8670 -28.8670 -28.8073 -28.8073 -11.8040 -11.8040 -11.5308 -11.5308 -10.7344 -10.7344 -10.4209 -10.4209 -10.3887 -10.3887 -10.3069 -10.3069 0.3491 0.3491 2.1434 2.1434 3.7880 3.7880 4.6164 4.6164 8.8592 8.8592 8.8864 8.8864 9.6957 9.6957 10.1336 10.1336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1631 ( 3196 PWs) bands (ev): -28.8584 -28.8584 -28.8161 -28.8161 -11.7579 -11.7579 -11.5641 -11.5641 -10.6944 -10.6944 -10.4679 -10.4679 -10.3819 -10.3819 -10.3314 -10.3314 0.5927 0.5927 1.8621 1.8621 3.8859 3.8859 4.5050 4.5050 8.8182 8.8182 9.0636 9.0636 9.8407 9.8408 10.1437 10.1437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3262 ( 3194 PWs) bands (ev): -28.8373 -28.8373 -28.8373 -28.8373 -11.6545 -11.6545 -11.6545 -11.6545 -10.5870 -10.5870 -10.5870 -10.5870 -10.3633 -10.3633 -10.3633 -10.3633 1.2053 1.2053 1.2053 1.2053 4.1925 4.1925 4.1925 4.1925 9.0030 9.0030 9.0030 9.0030 10.1646 10.1648 10.1650 10.1652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1730-0.0000 ( 3220 PWs) bands (ev): -28.8579 -28.8579 -28.8040 -28.8040 -11.8038 -11.8038 -11.5685 -11.5685 -10.7553 -10.7553 -10.4556 -10.4556 -10.4329 -10.4329 -10.3841 -10.3841 0.7247 0.7247 2.5226 2.5226 3.7670 3.7670 4.5470 4.5470 8.6068 8.6068 9.1262 9.1262 9.5225 9.5225 9.6226 9.6226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1730 0.1631 ( 3227 PWs) bands (ev): -28.8501 -28.8501 -28.8120 -28.8120 -11.7673 -11.7673 -11.5997 -11.5997 -10.7163 -10.7163 -10.5064 -10.5064 -10.4337 -10.4337 -10.3844 -10.3844 0.9568 0.9568 2.2204 2.2204 3.8777 3.8777 4.4567 4.4567 8.6701 8.6701 8.8888 8.8888 9.4860 9.4860 9.6354 9.6354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1730-0.3262 ( 3214 PWs) bands (ev): -28.8311 -28.8311 -28.8311 -28.8311 -11.6914 -11.6914 -11.6702 -11.6702 -10.6179 -10.6179 -10.6167 -10.6167 -10.4237 -10.4237 -10.3952 -10.3952 1.5464 1.5464 1.5597 1.5597 4.1782 4.1782 4.1808 4.1808 8.7513 8.7513 8.7535 8.7535 9.3705 9.3705 9.3957 9.3957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3461-0.0000 ( 3231 PWs) bands (ev): -28.8357 -28.8357 -28.7983 -28.7983 -11.8123 -11.8123 -11.6664 -11.6664 -10.8012 -10.8012 -10.5976 -10.5976 -10.5124 -10.5124 -10.4689 -10.4689 1.6688 1.6688 3.4015 3.4015 3.7460 3.7460 4.2625 4.2625 8.1128 8.1128 8.5938 8.5938 9.5265 9.5265 9.9903 9.9904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3461 0.1631 ( 3233 PWs) bands (ev): -28.8303 -28.8303 -28.8038 -28.8038 -11.7980 -11.7980 -11.6924 -11.6924 -10.7723 -10.7723 -10.6381 -10.6381 -10.5022 -10.5022 -10.4536 -10.4536 1.8602 1.8602 3.0267 3.0267 3.8861 3.8861 4.2556 4.2556 8.1771 8.1771 8.2452 8.2452 9.1509 9.1509 9.9335 9.9336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3461-0.3262 ( 3218 PWs) bands (ev): -28.8171 -28.8171 -28.8171 -28.8171 -11.7650 -11.7650 -11.7371 -11.7371 -10.7174 -10.7174 -10.6997 -10.6997 -10.4763 -10.4763 -10.4590 -10.4590 2.3667 2.3667 2.3881 2.3881 4.1095 4.1095 4.1208 4.1208 8.0212 8.0212 8.0247 8.0247 9.4430 9.4430 9.4735 9.4735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5191-0.0000 ( 3223 PWs) bands (ev): -28.8125 -28.8125 -28.7991 -28.7991 -11.8184 -11.8184 -11.7707 -11.7707 -10.8109 -10.8109 -10.7403 -10.7403 -10.5457 -10.5457 -10.5196 -10.5196 2.6795 2.6795 3.7465 3.7465 3.7916 3.7916 4.1401 4.1401 7.8535 7.8535 8.1217 8.1217 9.6084 9.6084 9.9488 9.9488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5191 0.1631 ( 3230 PWs) bands (ev): -28.8105 -28.8105 -28.8011 -28.8011 -11.8244 -11.8244 -11.7892 -11.7892 -10.8042 -10.8042 -10.7581 -10.7581 -10.5226 -10.5226 -10.4979 -10.4979 2.7837 2.7837 3.4671 3.4671 3.9245 3.9245 4.1442 4.1442 7.6182 7.6182 7.9955 7.9955 9.1241 9.1241 9.9417 9.9417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5191-0.3262 ( 3224 PWs) bands (ev): -28.8058 -28.8058 -28.8058 -28.8058 -11.8251 -11.8251 -11.8125 -11.8125 -10.7914 -10.7914 -10.7797 -10.7797 -10.4911 -10.4911 -10.4872 -10.4872 3.0687 3.0687 3.0847 3.0847 4.0604 4.0604 4.0737 4.0737 7.5278 7.5278 7.5306 7.5306 9.8374 9.8374 9.8560 9.8560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0977-0.0000 ( 3220 PWs) bands (ev): -28.8579 -28.8579 -28.8040 -28.8040 -11.8038 -11.8038 -11.5685 -11.5685 -10.7553 -10.7553 -10.4556 -10.4556 -10.4329 -10.4329 -10.3841 -10.3841 0.7247 0.7247 2.5226 2.5226 3.7670 3.7670 4.5470 4.5470 8.6068 8.6068 9.1262 9.1262 9.5225 9.5225 9.6226 9.6226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0977 0.1631 ( 3227 PWs) bands (ev): -28.8501 -28.8501 -28.8120 -28.8120 -11.7673 -11.7673 -11.5997 -11.5997 -10.7163 -10.7163 -10.5064 -10.5064 -10.4337 -10.4337 -10.3844 -10.3844 0.9568 0.9568 2.2204 2.2204 3.8777 3.8777 4.4567 4.4567 8.6701 8.6701 8.8888 8.8888 9.4860 9.4860 9.6354 9.6354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0977-0.3262 ( 3214 PWs) bands (ev): -28.8311 -28.8311 -28.8311 -28.8311 -11.6914 -11.6914 -11.6702 -11.6702 -10.6179 -10.6179 -10.6167 -10.6167 -10.4237 -10.4237 -10.3952 -10.3952 1.5464 1.5464 1.5597 1.5597 4.1782 4.1782 4.1808 4.1808 8.7513 8.7513 8.7535 8.7535 9.3705 9.3705 9.3957 9.3957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2707-0.0000 ( 3220 PWs) bands (ev): -28.8379 -28.8379 -28.7997 -28.7997 -11.8105 -11.8105 -11.6542 -11.6542 -10.7996 -10.7996 -10.5823 -10.5823 -10.5021 -10.5021 -10.4531 -10.4531 1.4565 1.4565 3.3611 3.3611 3.8363 3.8363 4.4449 4.4449 8.8866 8.8866 9.0069 9.0069 9.0347 9.0347 9.3631 9.3631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2707 0.1631 ( 3237 PWs) bands (ev): -28.8324 -28.8324 -28.8053 -28.8053 -11.7945 -11.7945 -11.6820 -11.6820 -10.7690 -10.7690 -10.6249 -10.6249 -10.4905 -10.4905 -10.4390 -10.4390 1.6675 1.6675 2.9541 2.9541 4.0066 4.0066 4.4079 4.4079 8.2901 8.2901 8.4007 8.4007 9.0732 9.0732 9.5934 9.5934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2707-0.3262 ( 3244 PWs) bands (ev): -28.8189 -28.8189 -28.8189 -28.8189 -11.7572 -11.7572 -11.7311 -11.7311 -10.7084 -10.7084 -10.6925 -10.6925 -10.4628 -10.4628 -10.4461 -10.4461 2.2289 2.2289 2.2492 2.2492 4.2452 4.2452 4.2615 4.2615 7.9865 7.9865 7.9994 7.9994 9.3324 9.3324 9.3540 9.3540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4438-0.0000 ( 3235 PWs) bands (ev): -28.8144 -28.8144 -28.7996 -28.7996 -11.8174 -11.8174 -11.7600 -11.7600 -10.8086 -10.8086 -10.7283 -10.7283 -10.5554 -10.5554 -10.5016 -10.5016 2.4329 2.4329 3.8042 3.8042 4.0278 4.0278 4.1215 4.1215 8.1422 8.1422 8.5227 8.5227 8.8303 8.8303 9.9796 9.9796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4438 0.1631 ( 3222 PWs) bands (ev): -28.8122 -28.8122 -28.8017 -28.8017 -11.8216 -11.8216 -11.7803 -11.7803 -10.8011 -10.8011 -10.7470 -10.7470 -10.5274 -10.5274 -10.4850 -10.4850 2.5844 2.5844 3.5237 3.5237 4.0661 4.0661 4.1554 4.1554 7.6434 7.6434 7.9797 7.9797 9.1817 9.1817 10.1727 10.1727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4438-0.3262 ( 3236 PWs) bands (ev): -28.8069 -28.8069 -28.8069 -28.8069 -11.8174 -11.8174 -11.8084 -11.8084 -10.7839 -10.7839 -10.7732 -10.7732 -10.4853 -10.4853 -10.4851 -10.4851 2.9881 2.9881 3.0150 3.0150 4.1181 4.1181 4.1597 4.1597 7.4309 7.4309 7.4486 7.4486 9.9309 9.9309 9.9374 9.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6168-0.0000 ( 3226 PWs) bands (ev): -28.8102 -28.8102 -28.7985 -28.7985 -11.8171 -11.8171 -11.7802 -11.7802 -10.8041 -10.8041 -10.7464 -10.7464 -10.5583 -10.5583 -10.5461 -10.5461 2.9749 2.9749 3.6712 3.6712 3.6918 3.6918 4.1396 4.1396 7.7786 7.7786 8.2336 8.2336 9.0037 9.0037 10.0289 10.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6168 0.1631 ( 3211 PWs) bands (ev): -28.8084 -28.8084 -28.8002 -28.8002 -11.8252 -11.8252 -11.7960 -11.7960 -10.8012 -10.8012 -10.7658 -10.7658 -10.5330 -10.5330 -10.5218 -10.5218 3.0425 3.0425 3.4729 3.4729 3.8390 3.8390 4.1381 4.1381 7.3598 7.3598 8.0030 8.0030 8.8572 8.8572 10.6002 10.6002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6168-0.3262 ( 3220 PWs) bands (ev): -28.8043 -28.8043 -28.8043 -28.8043 -11.8308 -11.8308 -11.8138 -11.8138 -10.7967 -10.7967 -10.7828 -10.7828 -10.5087 -10.5087 -10.5011 -10.5011 3.2232 3.2232 3.2298 3.2298 4.0128 4.0128 4.0433 4.0433 7.2881 7.2881 7.2991 7.2991 9.8175 9.8175 9.8313 9.8313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4215 0.0000 ( 3209 PWs) bands (ev): -28.8308 -28.8308 -28.7952 -28.7952 -11.8162 -11.8162 -11.6927 -11.6927 -10.7983 -10.7983 -10.6306 -10.6306 -10.5418 -10.5418 -10.5075 -10.5075 2.2351 2.2351 3.4283 3.4283 3.5529 3.5529 3.9133 3.9133 7.9201 7.9201 8.2459 8.2459 9.5439 9.5439 9.6226 9.6226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4215 0.1631 ( 3226 PWs) bands (ev): -28.8256 -28.8256 -28.8004 -28.8004 -11.8054 -11.8054 -11.7144 -11.7144 -10.7746 -10.7746 -10.6663 -10.6663 -10.5346 -10.5346 -10.4893 -10.4893 2.3740 2.3740 3.1821 3.1821 3.6421 3.6421 3.9460 3.9460 7.7681 7.7681 8.3834 8.3834 8.7597 8.7597 10.0564 10.0564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4215-0.3262 ( 3226 PWs) bands (ev): -28.8130 -28.8130 -28.8130 -28.8130 -11.7814 -11.7814 -11.7492 -11.7492 -10.7357 -10.7357 -10.7126 -10.7126 -10.5102 -10.5102 -10.4929 -10.4929 2.7274 2.7274 2.7502 2.7502 3.8417 3.8417 3.8426 3.8426 7.8037 7.8037 7.8080 7.8080 9.4798 9.4798 9.4975 9.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2484 0.0000 ( 3212 PWs) bands (ev): -28.8526 -28.8526 -28.8001 -28.8001 -11.8058 -11.8058 -11.6012 -11.6012 -10.7617 -10.7617 -10.5140 -10.5140 -10.4739 -10.4739 -10.3963 -10.3963 1.1912 1.1912 2.6240 2.6240 3.5201 3.5201 4.1247 4.1247 8.2078 8.2078 9.1710 9.1710 9.2551 9.2551 10.0917 10.0917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2484 0.1631 ( 3213 PWs) bands (ev): -28.8449 -28.8449 -28.8078 -28.8078 -11.7736 -11.7736 -11.6275 -11.6275 -10.7256 -10.7256 -10.5492 -10.5492 -10.4722 -10.4722 -10.4115 -10.4115 1.3895 1.3895 2.4077 2.4077 3.5957 3.5957 4.0641 4.0641 8.3816 8.3816 8.8240 8.8240 9.6368 9.6368 9.9367 9.9367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2484-0.3262 ( 3224 PWs) bands (ev): -28.8264 -28.8264 -28.8264 -28.8264 -11.7093 -11.7093 -11.6859 -11.6859 -10.6394 -10.6394 -10.6365 -10.6365 -10.4612 -10.4612 -10.4339 -10.4339 1.8768 1.8768 1.8924 1.8924 3.8422 3.8422 3.8435 3.8435 8.5829 8.5829 8.5861 8.5861 9.8484 9.8484 9.8742 9.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0754 0.0000 ( 3207 PWs) bands (ev): -28.8638 -28.8638 -28.8048 -28.8048 -11.8042 -11.8042 -11.5511 -11.5511 -10.7412 -10.7412 -10.4544 -10.4544 -10.4134 -10.4134 -10.3174 -10.3174 0.6017 0.6017 2.2133 2.2133 3.6275 3.6275 4.3585 4.3585 8.5641 8.5641 9.0352 9.0352 9.9825 9.9830 10.1912 10.1926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0754 0.1631 ( 3226 PWs) bands (ev): -28.8552 -28.8552 -28.8135 -28.8135 -11.7608 -11.7608 -11.5814 -11.5814 -10.7026 -10.7026 -10.4936 -10.4936 -10.4073 -10.4073 -10.3475 -10.3475 0.8278 0.8278 1.9729 1.9729 3.7107 3.7107 4.2646 4.2646 8.7010 8.7010 9.0695 9.0695 10.0950 10.0951 10.1660 10.1660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0754-0.3262 ( 3222 PWs) bands (ev): -28.8344 -28.8344 -28.8344 -28.8344 -11.6644 -11.6644 -11.6644 -11.6644 -10.6006 -10.6006 -10.6006 -10.6006 -10.3872 -10.3872 -10.3872 -10.3872 1.3887 1.3887 1.3887 1.3887 3.9872 3.9872 3.9872 3.9872 8.9329 8.9329 8.9329 8.9329 10.4453 10.4453 10.4453 10.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1953-0.0000 ( 3231 PWs) bands (ev): -28.8357 -28.8357 -28.7983 -28.7983 -11.8123 -11.8123 -11.6664 -11.6664 -10.8012 -10.8012 -10.5976 -10.5976 -10.5124 -10.5124 -10.4689 -10.4689 1.6688 1.6688 3.4015 3.4015 3.7460 3.7460 4.2625 4.2625 8.1128 8.1128 8.5938 8.5938 9.5265 9.5265 9.9903 9.9906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1953 0.1631 ( 3233 PWs) bands (ev): -28.8303 -28.8303 -28.8038 -28.8038 -11.7980 -11.7980 -11.6924 -11.6924 -10.7723 -10.7723 -10.6381 -10.6381 -10.5022 -10.5022 -10.4536 -10.4536 1.8602 1.8602 3.0267 3.0267 3.8861 3.8861 4.2556 4.2556 8.1771 8.1771 8.2452 8.2452 9.1509 9.1509 9.9335 9.9336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1953-0.3262 ( 3218 PWs) bands (ev): -28.8171 -28.8171 -28.8171 -28.8171 -11.7650 -11.7650 -11.7371 -11.7371 -10.7174 -10.7174 -10.6997 -10.6997 -10.4763 -10.4763 -10.4590 -10.4590 2.3667 2.3667 2.3881 2.3881 4.1095 4.1095 4.1208 4.1208 8.0212 8.0212 8.0247 8.0247 9.4430 9.4430 9.4735 9.4735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3684-0.0000 ( 3235 PWs) bands (ev): -28.8144 -28.8144 -28.7996 -28.7996 -11.8174 -11.8174 -11.7600 -11.7600 -10.8086 -10.8086 -10.7283 -10.7283 -10.5554 -10.5554 -10.5016 -10.5016 2.4329 2.4329 3.8042 3.8042 4.0278 4.0278 4.1215 4.1215 8.1422 8.1422 8.5227 8.5227 8.8303 8.8303 9.9796 9.9797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3684 0.1631 ( 3222 PWs) bands (ev): -28.8122 -28.8122 -28.8017 -28.8017 -11.8216 -11.8216 -11.7803 -11.7803 -10.8011 -10.8011 -10.7470 -10.7470 -10.5274 -10.5274 -10.4850 -10.4850 2.5844 2.5844 3.5237 3.5237 4.0661 4.0661 4.1554 4.1554 7.6434 7.6434 7.9797 7.9797 9.1817 9.1817 10.1726 10.1727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3684-0.3262 ( 3236 PWs) bands (ev): -28.8069 -28.8069 -28.8069 -28.8069 -11.8174 -11.8174 -11.8084 -11.8084 -10.7839 -10.7839 -10.7732 -10.7732 -10.4853 -10.4853 -10.4851 -10.4851 2.9881 2.9881 3.0150 3.0150 4.1181 4.1181 4.1597 4.1597 7.4309 7.4309 7.4486 7.4486 9.9309 9.9309 9.9374 9.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5414-0.0000 ( 3212 PWs) bands (ev): -28.8091 -28.8091 -28.7983 -28.7983 -11.8158 -11.8158 -11.7829 -11.7829 -10.7979 -10.7979 -10.7448 -10.7448 -10.5803 -10.5803 -10.5527 -10.5527 3.0419 3.0419 3.6643 3.6643 3.7828 3.7828 4.1005 4.1005 7.8084 7.8084 8.5131 8.5131 8.6694 8.6694 10.0007 10.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5414 0.1631 ( 3223 PWs) bands (ev): -28.8075 -28.8075 -28.7999 -28.7999 -11.8247 -11.8247 -11.7973 -11.7973 -10.7976 -10.7976 -10.7667 -10.7667 -10.5472 -10.5472 -10.5318 -10.5318 3.1210 3.1210 3.5373 3.5373 3.8539 3.8539 4.1314 4.1314 7.1772 7.1772 7.8354 7.8354 9.2589 9.2589 10.1999 10.1999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5414-0.3262 ( 3226 PWs) bands (ev): -28.8037 -28.8037 -28.8037 -28.8037 -11.8320 -11.8320 -11.8128 -11.8128 -10.7976 -10.7976 -10.7824 -10.7824 -10.5203 -10.5203 -10.5112 -10.5112 3.3021 3.3021 3.3257 3.3257 4.0056 4.0056 4.0636 4.0636 7.0551 7.0551 7.0700 7.0700 10.2038 10.2038 10.2188 10.2188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7145-0.0000 ( 3185 PWs) bands (ev): -28.8269 -28.8269 -28.7926 -28.7926 -11.8190 -11.8190 -11.7126 -11.7126 -10.7881 -10.7881 -10.6573 -10.6573 -10.5733 -10.5733 -10.5399 -10.5399 2.9302 2.9302 3.3706 3.3706 3.4017 3.4017 3.5450 3.5450 8.0824 8.0824 8.2766 8.2766 9.1859 9.1859 9.7442 9.7442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7145 0.1631 ( 3206 PWs) bands (ev): -28.8219 -28.8219 -28.7977 -28.7977 -11.8107 -11.8107 -11.7304 -11.7304 -10.7711 -10.7711 -10.6882 -10.6882 -10.5675 -10.5675 -10.5197 -10.5197 2.9913 2.9913 3.2859 3.2859 3.4645 3.4645 3.6205 3.6205 7.4036 7.4036 8.1795 8.1795 9.0290 9.0290 10.5087 10.5087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7145-0.3262 ( 3230 PWs) bands (ev): -28.8098 -28.8098 -28.8098 -28.8098 -11.7933 -11.7933 -11.7574 -11.7574 -10.7497 -10.7497 -10.7201 -10.7201 -10.5400 -10.5400 -10.5248 -10.5248 3.1202 3.1202 3.1391 3.1391 3.6078 3.6078 3.6199 3.6199 7.3205 7.3205 7.3231 7.3231 10.0057 10.0057 10.0060 10.0060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3238 0.0000 ( 3210 PWs) bands (ev): -28.8459 -28.8459 -28.7952 -28.7952 -11.8102 -11.8102 -11.6444 -11.6444 -10.7664 -10.7664 -10.5831 -10.5831 -10.5251 -10.5251 -10.4096 -10.4096 1.9390 1.9390 2.6864 2.6864 3.2332 3.2332 3.5667 3.5667 8.3534 8.3534 8.9514 8.9514 9.3824 9.3824 9.9293 9.9293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3238 0.1631 ( 3212 PWs) bands (ev): -28.8385 -28.8385 -28.8026 -28.8026 -11.7833 -11.7833 -11.6639 -11.6639 -10.7355 -10.7355 -10.6067 -10.6067 -10.5202 -10.5202 -10.4350 -10.4350 2.0794 2.0794 2.6279 2.6279 3.2657 3.2657 3.5427 3.5427 8.1418 8.1418 9.0774 9.0774 9.1683 9.1683 10.0136 10.0136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3238-0.3262 ( 3214 PWs) bands (ev): -28.8206 -28.8206 -28.8206 -28.8206 -11.7331 -11.7331 -11.7068 -11.7068 -10.6724 -10.6724 -10.6619 -10.6619 -10.4997 -10.4997 -10.4768 -10.4768 2.3758 2.3758 2.3972 2.3972 3.4165 3.4165 3.4200 3.4200 8.2301 8.2301 8.2304 8.2304 9.9962 9.9962 10.0020 10.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1508-0.0000 ( 3221 PWs) bands (ev): -28.8565 -28.8565 -28.7993 -28.7993 -11.8067 -11.8067 -11.6000 -11.6000 -10.7568 -10.7568 -10.5301 -10.5301 -10.4651 -10.4651 -10.3333 -10.3333 1.2518 1.2518 2.3245 2.3245 3.2914 3.2914 3.8029 3.8029 8.4798 8.4798 9.2480 9.2480 9.6846 9.6846 10.2359 10.2360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1508 0.1631 ( 3206 PWs) bands (ev): -28.8481 -28.8481 -28.8077 -28.8077 -11.7695 -11.7695 -11.6229 -11.6229 -10.7222 -10.7222 -10.5571 -10.5571 -10.4588 -10.4588 -10.3716 -10.3716 1.4301 1.4301 2.2048 2.2048 3.3451 3.3451 3.7439 3.7439 8.5778 8.5778 9.3049 9.3049 9.7763 9.7763 9.9885 9.9885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1508-0.3262 ( 3218 PWs) bands (ev): -28.8280 -28.8280 -28.8280 -28.8280 -11.6890 -11.6890 -11.6890 -11.6890 -10.6361 -10.6361 -10.6361 -10.6361 -10.4311 -10.4311 -10.4311 -10.4311 1.8406 1.8406 1.8406 1.8406 3.5480 3.5480 3.5480 3.5480 8.8476 8.8476 8.8476 8.8476 10.2983 10.2983 10.2983 10.2984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0223-0.0000 ( 3212 PWs) bands (ev): -28.8526 -28.8526 -28.8001 -28.8001 -11.8058 -11.8058 -11.6012 -11.6012 -10.7617 -10.7617 -10.5140 -10.5140 -10.4739 -10.4739 -10.3963 -10.3963 1.1912 1.1912 2.6240 2.6240 3.5201 3.5201 4.1247 4.1247 8.2078 8.2078 9.1710 9.1710 9.2551 9.2551 10.0917 10.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0223 0.1631 ( 3213 PWs) bands (ev): -28.8449 -28.8449 -28.8078 -28.8078 -11.7736 -11.7736 -11.6275 -11.6275 -10.7256 -10.7256 -10.5492 -10.5492 -10.4722 -10.4722 -10.4115 -10.4115 1.3895 1.3895 2.4077 2.4077 3.5957 3.5957 4.0641 4.0641 8.3816 8.3816 8.8240 8.8240 9.6368 9.6368 9.9367 9.9367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0223-0.3262 ( 3224 PWs) bands (ev): -28.8264 -28.8264 -28.8264 -28.8264 -11.7093 -11.7093 -11.6859 -11.6859 -10.6394 -10.6394 -10.6365 -10.6365 -10.4612 -10.4612 -10.4339 -10.4339 1.8768 1.8768 1.8924 1.8924 3.8422 3.8422 3.8435 3.8435 8.5829 8.5829 8.5861 8.5861 9.8484 9.8484 9.8742 9.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2930-0.0000 ( 3223 PWs) bands (ev): -28.8125 -28.8125 -28.7991 -28.7991 -11.8184 -11.8184 -11.7707 -11.7707 -10.8109 -10.8109 -10.7403 -10.7403 -10.5457 -10.5457 -10.5196 -10.5196 2.6795 2.6795 3.7465 3.7465 3.7916 3.7916 4.1401 4.1401 7.8535 7.8535 8.1217 8.1217 9.6084 9.6084 9.9488 9.9488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2930 0.1631 ( 3230 PWs) bands (ev): -28.8105 -28.8105 -28.8011 -28.8011 -11.8244 -11.8244 -11.7892 -11.7892 -10.8042 -10.8042 -10.7581 -10.7581 -10.5226 -10.5226 -10.4979 -10.4979 2.7837 2.7837 3.4671 3.4671 3.9245 3.9245 4.1442 4.1442 7.6182 7.6182 7.9955 7.9955 9.1241 9.1241 9.9417 9.9417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2930-0.3262 ( 3224 PWs) bands (ev): -28.8058 -28.8058 -28.8058 -28.8058 -11.8251 -11.8251 -11.8125 -11.8125 -10.7914 -10.7914 -10.7797 -10.7797 -10.4911 -10.4911 -10.4872 -10.4872 3.0687 3.0687 3.0847 3.0847 4.0604 4.0604 4.0737 4.0737 7.5278 7.5278 7.5306 7.5306 9.8374 9.8374 9.8560 9.8560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4660-0.0000 ( 3226 PWs) bands (ev): -28.8102 -28.8102 -28.7985 -28.7985 -11.8171 -11.8171 -11.7802 -11.7802 -10.8041 -10.8041 -10.7464 -10.7464 -10.5583 -10.5583 -10.5461 -10.5461 2.9749 2.9749 3.6712 3.6712 3.6918 3.6918 4.1396 4.1396 7.7786 7.7786 8.2336 8.2336 9.0037 9.0037 10.0289 10.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4660 0.1631 ( 3211 PWs) bands (ev): -28.8084 -28.8084 -28.8002 -28.8002 -11.8252 -11.8252 -11.7960 -11.7960 -10.8012 -10.8012 -10.7658 -10.7658 -10.5330 -10.5330 -10.5218 -10.5218 3.0425 3.0425 3.4729 3.4729 3.8390 3.8390 4.1381 4.1381 7.3598 7.3598 8.0030 8.0030 8.8572 8.8572 10.6002 10.6002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4660-0.3262 ( 3220 PWs) bands (ev): -28.8043 -28.8043 -28.8043 -28.8043 -11.8308 -11.8308 -11.8138 -11.8138 -10.7967 -10.7967 -10.7828 -10.7828 -10.5087 -10.5087 -10.5011 -10.5011 3.2232 3.2232 3.2298 3.2298 4.0128 4.0128 4.0433 4.0433 7.2881 7.2881 7.2991 7.2991 9.8175 9.8175 9.8313 9.8313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6391-0.0000 ( 3185 PWs) bands (ev): -28.8269 -28.8269 -28.7926 -28.7926 -11.8190 -11.8190 -11.7126 -11.7126 -10.7881 -10.7881 -10.6573 -10.6573 -10.5733 -10.5733 -10.5399 -10.5399 2.9302 2.9302 3.3706 3.3706 3.4017 3.4017 3.5450 3.5450 8.0824 8.0824 8.2766 8.2766 9.1859 9.1859 9.7442 9.7443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6391 0.1631 ( 3206 PWs) bands (ev): -28.8219 -28.8219 -28.7977 -28.7977 -11.8107 -11.8107 -11.7304 -11.7304 -10.7711 -10.7711 -10.6882 -10.6882 -10.5675 -10.5675 -10.5197 -10.5197 2.9913 2.9913 3.2859 3.2859 3.4645 3.4645 3.6205 3.6205 7.4036 7.4036 8.1795 8.1795 9.0290 9.0290 10.5087 10.5087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6391-0.3262 ( 3230 PWs) bands (ev): -28.8098 -28.8098 -28.8098 -28.8098 -11.7933 -11.7933 -11.7574 -11.7574 -10.7497 -10.7497 -10.7201 -10.7201 -10.5400 -10.5400 -10.5248 -10.5248 3.1202 3.1202 3.1391 3.1391 3.6078 3.6078 3.6199 3.6199 7.3205 7.3205 7.3231 7.3231 10.0057 10.0057 10.0060 10.0060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8121-0.0000 ( 3192 PWs) bands (ev): -28.8429 -28.8429 -28.7930 -28.7930 -11.8128 -11.8128 -11.6643 -11.6643 -10.7671 -10.7671 -10.6122 -10.6122 -10.5479 -10.5479 -10.4152 -10.4152 2.5002 2.5002 2.6909 2.6909 3.1104 3.1104 3.1353 3.1353 8.4745 8.4745 8.8493 8.8493 9.8060 9.8060 9.9005 9.9005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8121 0.1631 ( 3196 PWs) bands (ev): -28.8356 -28.8356 -28.8003 -28.8003 -11.7882 -11.7882 -11.6808 -11.6808 -10.7394 -10.7394 -10.6324 -10.6324 -10.5415 -10.5415 -10.4433 -10.4433 2.5983 2.5983 2.7336 2.7336 3.1151 3.1151 3.1341 3.1341 7.9693 7.9693 8.8841 8.8841 9.5708 9.5708 10.1520 10.1520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8121-0.3262 ( 3192 PWs) bands (ev): -28.8180 -28.8180 -28.8180 -28.8180 -11.7442 -11.7442 -11.7166 -11.7166 -10.6890 -10.6890 -10.6742 -10.6742 -10.5139 -10.5139 -10.4937 -10.4937 2.7190 2.7190 2.7575 2.7575 3.1194 3.1194 3.1385 3.1385 7.9672 7.9672 7.9684 7.9684 10.4771 10.4771 10.4785 10.4785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2262 0.0000 ( 3193 PWs) bands (ev): -28.8506 -28.8506 -28.7948 -28.7948 -11.8109 -11.8109 -11.6424 -11.6424 -10.7697 -10.7697 -10.5870 -10.5870 -10.5021 -10.5021 -10.3427 -10.3427 1.9790 1.9790 2.3645 2.3645 3.0421 3.0421 3.2461 3.2461 8.5010 8.5010 9.4765 9.4765 9.8165 9.8165 10.2837 10.2837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2262 0.1631 ( 3212 PWs) bands (ev): -28.8425 -28.8425 -28.8030 -28.8030 -11.7787 -11.7787 -11.6592 -11.6592 -10.7395 -10.7395 -10.6085 -10.6085 -10.4944 -10.4944 -10.3846 -10.3846 2.0989 2.0989 2.3769 2.3769 3.0651 3.0651 3.2235 3.2235 8.4060 8.4060 9.4646 9.4646 9.7954 9.7954 9.9176 9.9176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2262-0.3262 ( 3200 PWs) bands (ev): -28.8228 -28.8228 -28.8228 -28.8228 -11.7111 -11.7111 -11.7111 -11.7111 -10.6688 -10.6688 -10.6688 -10.6688 -10.4575 -10.4575 -10.4575 -10.4575 2.3046 2.3046 2.3046 2.3046 3.1469 3.1469 3.1469 3.1469 8.5569 8.5569 8.5569 8.5569 10.5802 10.5802 10.5802 10.5802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0531-0.0000 ( 3210 PWs) bands (ev): -28.8459 -28.8459 -28.7952 -28.7952 -11.8102 -11.8102 -11.6444 -11.6444 -10.7664 -10.7664 -10.5831 -10.5831 -10.5251 -10.5251 -10.4096 -10.4096 1.9390 1.9390 2.6864 2.6864 3.2332 3.2332 3.5667 3.5667 8.3534 8.3534 8.9514 8.9514 9.3824 9.3824 9.9293 9.9293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0531 0.1631 ( 3212 PWs) bands (ev): -28.8385 -28.8385 -28.8026 -28.8026 -11.7833 -11.7833 -11.6639 -11.6639 -10.7355 -10.7355 -10.6067 -10.6067 -10.5202 -10.5202 -10.4350 -10.4350 2.0794 2.0794 2.6279 2.6279 3.2657 3.2657 3.5427 3.5427 8.1418 8.1418 9.0774 9.0774 9.1683 9.1683 10.0136 10.0136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0531-0.3262 ( 3214 PWs) bands (ev): -28.8206 -28.8206 -28.8206 -28.8206 -11.7331 -11.7331 -11.7068 -11.7068 -10.6724 -10.6724 -10.6619 -10.6619 -10.4997 -10.4997 -10.4768 -10.4768 2.3758 2.3758 2.3972 2.3972 3.4165 3.4165 3.4200 3.4200 8.2301 8.2301 8.2304 8.2304 9.9962 9.9962 10.0020 10.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1199-0.0000 ( 3209 PWs) bands (ev): -28.8308 -28.8308 -28.7952 -28.7952 -11.8162 -11.8162 -11.6927 -11.6927 -10.7983 -10.7983 -10.6306 -10.6306 -10.5418 -10.5418 -10.5075 -10.5075 2.2351 2.2351 3.4283 3.4283 3.5529 3.5529 3.9133 3.9133 7.9201 7.9201 8.2459 8.2459 9.5439 9.5439 9.6226 9.6226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1199 0.1631 ( 3226 PWs) bands (ev): -28.8256 -28.8256 -28.8004 -28.8004 -11.8054 -11.8054 -11.7144 -11.7144 -10.7746 -10.7746 -10.6663 -10.6663 -10.5346 -10.5346 -10.4893 -10.4893 2.3740 2.3740 3.1821 3.1821 3.6421 3.6421 3.9460 3.9460 7.7681 7.7681 8.3834 8.3834 8.7597 8.7597 10.0564 10.0564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1199-0.3262 ( 3226 PWs) bands (ev): -28.8130 -28.8130 -28.8130 -28.8130 -11.7814 -11.7814 -11.7492 -11.7492 -10.7357 -10.7357 -10.7126 -10.7126 -10.5102 -10.5102 -10.4929 -10.4929 2.7274 2.7274 2.7502 2.7502 3.8417 3.8417 3.8426 3.8426 7.8037 7.8037 7.8080 7.8080 9.4798 9.4798 9.4975 9.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6872 ev ! total energy = -145.17258463 Ry Harris-Foulkes estimate = -145.17258463 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -36.04818948 Ry hartree contribution = 24.09327906 Ry xc contribution = -39.75806793 Ry ewald contribution = -93.45960627 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SrH2.save init_run : 1.36s CPU 1.44s WALL ( 1 calls) electrons : 29.79s CPU 30.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.21s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.62s CPU 26.26s WALL ( 7 calls) sum_band : 3.88s CPU 3.96s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.26s CPU 0.27s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1125 calls) cegterg : 24.63s CPU 25.08s WALL ( 525 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.06s WALL ( 525 calls) addusdens : 0.11s CPU 0.12s WALL ( 7 calls) Called by *egterg: h_psi : 15.10s CPU 15.30s WALL ( 2690 calls) s_psi : 0.57s CPU 0.54s WALL ( 2690 calls) g_psi : 0.05s CPU 0.04s WALL ( 2090 calls) cdiaghg : 8.26s CPU 8.51s WALL ( 2615 calls) cegterg:over : 0.51s CPU 0.59s WALL ( 2090 calls) cegterg:upda : 0.56s CPU 0.49s WALL ( 2090 calls) cegterg:last : 0.19s CPU 0.19s WALL ( 528 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 2615 calls) cdiaghg:inve : 0.17s CPU 0.18s WALL ( 2615 calls) cdiaghg:para : 0.42s CPU 0.52s WALL ( 5230 calls) Called by h_psi: h_psi:vloc : 13.66s CPU 13.90s WALL ( 2690 calls) h_psi:vnl : 1.41s CPU 1.38s WALL ( 2690 calls) add_vuspsi : 0.69s CPU 0.71s WALL ( 2690 calls) General routines calbec : 0.88s CPU 0.87s WALL ( 3215 calls) fft : 0.04s CPU 0.05s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 15.18s CPU 15.32s WALL ( 228840 calls) interpolate : 0.02s CPU 0.02s WALL ( 60 calls) Parallel routines fft_scatter : 6.07s CPU 5.99s WALL ( 229132 calls) PWSCF : 34.02s CPU 36.49s WALL This run was terminated on: 19:10:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=