Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 41 12 1385 1314 200 Max 44 42 13 1391 1328 204 Sum 1555 1507 433 49987 47597 7261 bravais-lattice index = 14 lattice parameter (alat) = 11.1380 a.u. unit-cell volume = 1206.7747 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 182.0000 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)= 11.138045 celldm(2)= 1.000000 celldm(3)= 1.008483 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.008483 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.991588 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 - cryst. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 - cryst. axis [1,1,0] -C2 -2 180 deg rotation - cryst. axis [1,1,0] E Cartesian axes number of k points= 33 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 0.2478970), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4957941), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 0.2478970), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 -0.4957941), wk = 0.0400000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4618802 0.2478970), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.4957941), wk = 0.0400000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.3464102 0.2478970), wk = 0.0400000 k( 12) = ( 0.2000000 0.3464102 -0.4957941), wk = 0.0200000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.5773503 0.2478970), wk = 0.0400000 k( 15) = ( 0.2000000 0.5773503 -0.4957941), wk = 0.0400000 k( 16) = ( -0.2000000 0.1154701 -0.0000000), wk = 0.0200000 k( 17) = ( 0.0000000 0.2309401 -0.2478970), wk = 0.0400000 k( 18) = ( -0.2000000 0.1154701 0.2478970), wk = 0.0200000 k( 19) = ( 0.2000000 -0.1154701 0.2478970), wk = 0.0200000 k( 20) = ( -0.2000000 0.1154701 -0.4957941), wk = 0.0200000 k( 21) = ( -0.4000000 0.2309401 -0.0000000), wk = 0.0200000 k( 22) = ( 0.0000000 0.4618802 -0.2478970), wk = 0.0400000 k( 23) = ( -0.4000000 0.2309401 0.2478970), wk = 0.0200000 k( 24) = ( 0.4000000 -0.2309401 0.2478970), wk = 0.0200000 k( 25) = ( -0.4000000 0.2309401 -0.4957941), wk = 0.0200000 k( 26) = ( -0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 27) = ( -0.2000000 0.3464102 -0.2478970), wk = 0.0400000 k( 28) = ( 0.2000000 -0.3464102 -0.2478970), wk = 0.0400000 k( 29) = ( -0.2000000 0.3464102 0.4957941), wk = 0.0400000 k( 30) = ( -0.4000000 0.4618802 -0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.5773503 -0.2478970), wk = 0.0400000 k( 32) = ( -0.4000000 0.4618802 0.2478970), wk = 0.0400000 k( 33) = ( -0.4000000 0.4618802 -0.4957941), 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 = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 16) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0400000 k( 18) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 20) = ( -0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0400000 k( 23) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 24) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 25) = ( -0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 26) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 27) = ( -0.2000000 0.4000000 -0.2500000), wk = 0.0400000 k( 28) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0400000 k( 29) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0400000 k( 30) = ( -0.4000000 0.6000000 -0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.6000000 -0.2500000), wk = 0.0400000 k( 32) = ( -0.4000000 0.6000000 0.2500000), wk = 0.0400000 k( 33) = ( -0.4000000 0.6000000 -0.5000000), wk = 0.0200000 Dense grid: 49987 G-vectors FFT dimensions: ( 48, 48, 50) Smooth grid: 47597 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 350, 58) NL pseudopotentials 0.82 Mb ( 175, 306) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1387) G-vector shells 0.01 Mb ( 705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 350, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.54 Mb ( 306, 2, 58) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 47.99815, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 1.8 total cpu time spent up to now is 21.1 secs total energy = -159.95728900 Ry Harris-Foulkes estimate = -160.10777045 Ry estimated scf accuracy < 0.30781949 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.1 secs total energy = -160.00978697 Ry Harris-Foulkes estimate = -160.05171164 Ry estimated scf accuracy < 0.07538627 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.0 total cpu time spent up to now is 37.5 secs total energy = -160.02860634 Ry Harris-Foulkes estimate = -160.03040469 Ry estimated scf accuracy < 0.00504849 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 6.2 total cpu time spent up to now is 49.0 secs total energy = -160.02957896 Ry Harris-Foulkes estimate = -160.02963805 Ry estimated scf accuracy < 0.00020320 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 2.4 total cpu time spent up to now is 57.4 secs total energy = -160.02962355 Ry Harris-Foulkes estimate = -160.02962746 Ry estimated scf accuracy < 0.00001038 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 2.9 total cpu time spent up to now is 65.7 secs total energy = -160.02962703 Ry Harris-Foulkes estimate = -160.02962693 Ry estimated scf accuracy < 0.00000060 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.8 total cpu time spent up to now is 74.0 secs total energy = -160.02962724 Ry Harris-Foulkes estimate = -160.02962722 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.8 total cpu time spent up to now is 82.1 secs total energy = -160.02962725 Ry Harris-Foulkes estimate = -160.02962726 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 90.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5993 PWs) bands (ev): -9.8019 -9.8019 -7.6714 -7.6714 -7.6693 -7.6693 -7.3171 -7.3171 -7.3163 -7.3163 -6.4113 -6.4113 -2.9716 -2.9716 -2.9676 -2.9676 -0.6526 -0.6526 -0.4217 -0.4217 -0.2003 -0.2003 -0.1961 -0.1961 0.9485 0.9485 1.5975 1.5975 1.6083 1.6083 2.5319 2.5319 2.9528 2.9528 3.1745 3.1745 3.1798 3.1798 4.4160 4.4160 4.4558 4.4558 5.8020 5.8020 5.8053 5.8053 6.0743 6.0743 8.4798 8.4798 8.4845 8.4845 8.5279 8.5279 10.0704 10.0706 10.0722 10.0724 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 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 0.2479 ( 5934 PWs) bands (ev): -9.6128 -9.6126 -8.2372 -8.2365 -7.5593 -7.5577 -7.5209 -7.5186 -6.7262 -6.7261 -6.6454 -6.6439 -3.7105 -3.7073 -1.8640 -1.8582 -0.8687 -0.8645 -0.3981 -0.3898 0.0738 0.0750 0.2191 0.2261 0.8875 0.8882 0.9013 0.9123 2.4308 2.4384 2.5400 2.5489 3.0379 3.0504 3.1144 3.1234 3.4004 3.4258 4.1281 4.1814 4.6891 4.7031 4.8140 4.8413 4.9748 4.9767 5.5038 5.5164 7.9337 7.9439 8.7794 8.7888 9.1201 9.1221 9.3694 9.3704 9.8763 9.8805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4958 ( 5952 PWs) bands (ev): -9.0658 -9.0658 -9.0654 -9.0654 -7.4093 -7.4093 -7.1246 -7.1246 -7.1224 -7.1224 -6.6655 -6.6655 -3.8525 -3.8525 -0.9910 -0.9910 -0.9877 -0.9877 -0.4398 -0.4398 -0.1645 -0.1645 -0.1483 -0.1483 1.9135 1.9135 1.9216 1.9216 2.0915 2.0915 2.1030 2.1030 3.0198 3.0198 3.0716 3.0716 3.7508 3.7508 4.0258 4.0258 4.0543 4.0543 4.3337 4.3337 4.3343 4.3343 4.9945 4.9945 8.5410 8.5410 8.5412 8.5412 9.0721 9.0721 9.3945 9.3945 9.4066 9.4066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5954 PWs) bands (ev): -9.6674 -9.6673 -8.0015 -8.0007 -7.8324 -7.8313 -7.1780 -7.1767 -7.1314 -7.1304 -6.4759 -6.4747 -3.0295 -3.0287 -2.8223 -2.8215 -1.0767 -1.0755 -0.2463 -0.2431 -0.0894 -0.0849 0.0396 0.0520 0.9498 0.9659 1.5784 1.5901 1.9287 1.9341 2.5564 2.5751 2.7973 2.8155 3.2965 3.3094 3.4025 3.4155 4.0935 4.1002 4.3873 4.3997 5.7468 5.7547 5.8267 5.8393 6.0315 6.0442 8.1181 8.1238 8.4017 8.4060 8.7379 8.7463 9.4034 9.4172 9.7134 9.7216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2479 ( 5941 PWs) bands (ev): -9.4810 -9.4808 -8.2554 -8.2548 -7.7089 -7.7077 -7.5627 -7.5625 -6.8202 -6.8187 -6.6650 -6.6646 -3.4975 -3.4940 -1.8609 -1.8568 -0.9926 -0.9886 -0.2591 -0.2472 0.0451 0.0478 0.1509 0.1551 0.9304 0.9404 1.3842 1.3919 2.2059 2.2151 2.5466 2.5640 3.0933 3.0964 3.2130 3.2198 3.6248 3.6337 3.7238 3.7578 4.6132 4.6314 4.7349 4.7387 5.1592 5.1641 5.4894 5.5055 8.1044 8.1151 8.4292 8.4387 8.6556 8.6647 9.1661 9.1781 9.6643 9.6832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4958 ( 5938 PWs) bands (ev): -8.9703 -8.9700 -8.9391 -8.9389 -7.5357 -7.5343 -7.4255 -7.4247 -7.1278 -7.1260 -6.7190 -6.7184 -3.5426 -3.5407 -1.2848 -1.2825 -0.9503 -0.9466 -0.3646 -0.3597 0.1116 0.1220 0.3024 0.3104 1.4810 1.4914 1.6757 1.6815 2.1313 2.1408 2.3749 2.3823 2.7771 2.7901 3.0788 3.0816 3.6800 3.7042 3.9408 3.9578 4.0348 4.0454 4.5172 4.5304 4.5812 4.5883 4.8727 4.8806 8.3260 8.3292 8.5781 8.5810 8.8242 8.8289 9.3509 9.3607 9.5072 9.5148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5954 PWs) bands (ev): -9.3082 -9.3081 -8.5786 -8.5783 -7.9840 -7.9836 -7.0020 -7.0009 -6.9287 -6.9284 -6.6178 -6.6167 -3.1186 -3.1181 -2.5948 -2.5943 -1.5937 -1.5932 -0.0881 -0.0857 0.1409 0.1442 0.7362 0.7457 1.0046 1.0116 1.6426 1.6547 1.9734 1.9846 2.2837 2.3024 2.9420 2.9513 3.0897 3.0952 3.6755 3.6796 4.0887 4.0990 4.1855 4.1960 5.6298 5.6338 5.9738 5.9775 6.1138 6.1190 7.7354 7.7385 7.9544 7.9618 8.8770 8.8794 9.2404 9.2441 9.4455 9.4515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2479 ( 5937 PWs) bands (ev): -9.1265 -9.1264 -8.5336 -8.5335 -7.8889 -7.8879 -7.5446 -7.5441 -7.0042 -7.0022 -6.6785 -6.6768 -3.1171 -3.1134 -1.9508 -1.9487 -1.2601 -1.2594 -0.1603 -0.1444 0.2229 0.2283 0.4459 0.4529 1.1595 1.1723 1.7348 1.7431 2.1045 2.1074 2.2617 2.2726 2.9543 2.9638 3.1293 3.1494 3.3550 3.3629 4.2678 4.2712 4.4479 4.4627 4.8047 4.8119 5.1791 5.1935 5.4331 5.4453 7.7980 7.8039 7.9860 7.9980 8.5917 8.6065 9.0951 9.0956 9.9012 9.9058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4958 ( 5954 PWs) bands (ev): -8.7652 -8.7650 -8.5868 -8.5864 -7.9936 -7.9929 -7.7779 -7.7771 -7.1654 -7.1644 -6.8132 -6.8127 -2.9682 -2.9665 -1.6162 -1.6155 -0.8063 -0.8043 -0.2387 -0.2360 0.4465 0.4523 0.7157 0.7214 1.1380 1.1410 1.5293 1.5318 1.8094 1.8121 2.7072 2.7141 2.8944 2.9111 3.0586 3.0646 3.3371 3.3620 3.9446 3.9505 4.1680 4.1697 4.3925 4.3979 4.6634 4.6739 4.9862 4.9901 7.8840 7.8899 8.5615 8.5702 8.7353 8.7448 9.0895 9.0967 9.4620 9.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5920 PWs) bands (ev): -9.4138 -9.4137 -8.3612 -8.3611 -8.0647 -8.0643 -7.0035 -7.0025 -6.9673 -6.9664 -6.5812 -6.5798 -3.1163 -3.1155 -2.6115 -2.6106 -1.5657 -1.5652 -0.0410 -0.0336 0.2104 0.2287 0.4180 0.4196 0.9801 0.9976 1.6037 1.6200 2.0033 2.0095 2.5930 2.6037 2.6592 2.6695 3.1548 3.1563 3.6316 3.6382 4.0713 4.0748 4.2370 4.2559 5.8009 5.8034 5.8093 5.8157 6.0812 6.0948 7.8242 7.8247 8.1557 8.1664 8.8955 8.8996 9.1480 9.1511 9.4195 9.4240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2479 ( 5946 PWs) bands (ev): -9.2382 -9.2380 -8.3137 -8.3133 -8.0371 -8.0364 -7.5397 -7.5386 -6.8874 -6.8869 -6.7019 -6.7009 -3.1776 -3.1746 -2.0316 -2.0306 -1.1857 -1.1843 -0.0989 -0.0919 0.2647 0.2751 0.4743 0.4795 1.0385 1.0474 1.5715 1.5846 1.9718 1.9789 2.3528 2.3618 2.9041 2.9121 3.1845 3.2050 3.6137 3.6327 3.9883 3.9985 4.5445 4.5564 4.7558 4.7640 5.2169 5.2250 5.4834 5.4959 8.0654 8.0686 8.1658 8.1755 8.4801 8.4899 9.1282 9.1349 9.5430 9.5475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4958 ( 5956 PWs) bands (ev): -8.7887 -8.7882 -8.7216 -8.7215 -7.8407 -7.8400 -7.7136 -7.7124 -7.1314 -7.1295 -6.8478 -6.8468 -3.0438 -3.0415 -1.5150 -1.5147 -0.9688 -0.9682 -0.2431 -0.2381 0.4096 0.4136 0.6894 0.6906 1.1329 1.1382 1.4561 1.4578 2.1157 2.1268 2.6237 2.6267 2.6772 2.6917 3.0287 3.0347 3.6918 3.7028 3.8461 3.8590 4.2076 4.2165 4.3805 4.3967 4.6779 4.6840 4.8743 4.8746 8.1628 8.1679 8.3179 8.3209 8.8234 8.8310 8.9018 8.9058 9.5034 9.5112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5948 PWs) bands (ev): -9.0728 -9.0727 -8.7646 -8.7645 -8.1836 -8.1836 -6.8710 -6.8709 -6.8620 -6.8615 -6.6903 -6.6899 -3.1730 -3.1726 -2.4086 -2.4080 -1.9264 -1.9263 0.1182 0.1209 0.3989 0.4061 0.9228 0.9289 0.9659 0.9708 1.6400 1.6508 1.7702 1.7846 2.3370 2.3398 2.7561 2.7575 2.9912 2.9958 3.9270 3.9335 3.9636 3.9684 4.1700 4.1702 5.7992 5.8092 6.0130 6.0162 6.1198 6.1289 7.7861 7.7862 7.8070 7.8115 8.8703 8.8758 9.1556 9.1605 9.1734 9.1751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2479 ( 5964 PWs) bands (ev): -8.9125 -8.9122 -8.6242 -8.6240 -8.1529 -8.1525 -7.4463 -7.4453 -6.9828 -6.9818 -6.7411 -6.7396 -2.8655 -2.8630 -2.1798 -2.1767 -1.4019 -1.4008 0.0180 0.0284 0.5411 0.5465 0.6572 0.6694 1.1770 1.1862 1.3137 1.3225 1.9886 1.9931 2.3333 2.3446 2.7816 2.8045 3.0218 3.0366 3.7303 3.7432 4.2190 4.2341 4.4539 4.4645 4.9007 4.9079 5.1895 5.1997 5.3559 5.3672 7.7381 7.7428 7.9412 7.9488 8.5685 8.5764 9.2270 9.2329 9.7892 9.7913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4958 ( 5980 PWs) bands (ev): -8.6104 -8.6102 -8.3987 -8.3983 -8.2800 -8.2795 -7.8621 -7.8618 -7.1369 -7.1360 -6.9507 -6.9501 -2.5458 -2.5449 -1.8135 -1.8128 -0.9274 -0.9259 -0.0844 -0.0790 0.2698 0.2748 0.5188 0.5232 1.3014 1.3030 1.7757 1.7822 1.9043 1.9065 2.6277 2.6348 2.7712 2.7768 3.1009 3.1058 3.6069 3.6109 3.9400 3.9425 4.0112 4.0126 4.2811 4.2837 4.8243 4.8262 4.9134 4.9142 7.8571 7.8608 8.2730 8.2733 8.2930 8.2979 9.2762 9.2864 9.5142 9.5204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155-0.0000 ( 5954 PWs) bands (ev): -9.6674 -9.6673 -8.0015 -8.0007 -7.8325 -7.8314 -7.1779 -7.1766 -7.1314 -7.1305 -6.4759 -6.4746 -3.0294 -3.0286 -2.8224 -2.8216 -1.0767 -1.0755 -0.2463 -0.2431 -0.0894 -0.0849 0.0396 0.0520 0.9497 0.9659 1.5784 1.5902 1.9287 1.9341 2.5564 2.5750 2.7973 2.8156 3.2965 3.3094 3.4025 3.4155 4.0935 4.1002 4.3873 4.3997 5.7469 5.7547 5.8267 5.8393 6.0315 6.0442 8.1181 8.1238 8.4017 8.4060 8.7379 8.7463 9.4033 9.4172 9.7134 9.7216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2479 ( 5941 PWs) bands (ev): -9.4842 -9.4840 -8.1930 -8.1920 -7.7910 -7.7899 -7.5916 -7.5898 -6.7947 -6.7933 -6.6246 -6.6225 -3.5136 -3.5102 -1.9900 -1.9866 -0.8639 -0.8632 -0.2924 -0.2879 0.1602 0.1719 0.3181 0.3213 0.8776 0.8809 1.1996 1.2107 2.2299 2.2440 2.4567 2.4735 2.9084 2.9210 3.4417 3.4525 3.4902 3.4959 3.7664 3.8081 4.5943 4.6148 4.7478 4.7532 5.1797 5.1898 5.5872 5.6026 8.1190 8.1306 8.5148 8.5171 9.0609 9.0634 9.2245 9.2316 9.2521 9.2636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155 0.2479 ( 5941 PWs) bands (ev): -9.4842 -9.4840 -8.1930 -8.1920 -7.7910 -7.7899 -7.5916 -7.5898 -6.7947 -6.7933 -6.6246 -6.6225 -3.5136 -3.5102 -1.9900 -1.9865 -0.8640 -0.8633 -0.2923 -0.2879 0.1603 0.1719 0.3180 0.3212 0.8777 0.8810 1.1996 1.2106 2.2299 2.2440 2.4567 2.4735 2.9083 2.9209 3.4417 3.4525 3.4902 3.4959 3.7664 3.8081 4.5943 4.6148 4.7477 4.7532 5.1797 5.1898 5.5872 5.6026 8.1190 8.1306 8.5147 8.5170 9.0609 9.0634 9.2245 9.2316 9.2521 9.2636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1155 0.2479 ( 5941 PWs) bands (ev): -9.4810 -9.4808 -8.2554 -8.2548 -7.7088 -7.7076 -7.5628 -7.5626 -6.8202 -6.8187 -6.6650 -6.6646 -3.4975 -3.4939 -1.8609 -1.8569 -0.9926 -0.9885 -0.2591 -0.2472 0.0451 0.0478 0.1508 0.1551 0.9303 0.9404 1.3842 1.3919 2.2059 2.2151 2.5466 2.5640 3.0933 3.0964 3.2131 3.2199 3.6248 3.6337 3.7238 3.7577 4.6133 4.6314 4.7349 4.7387 5.1592 5.1642 5.4894 5.5055 8.1044 8.1151 8.4292 8.4387 8.6556 8.6647 9.1661 9.1781 9.6643 9.6832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155-0.4958 ( 5938 PWs) bands (ev): -8.9702 -8.9699 -8.9392 -8.9390 -7.5356 -7.5343 -7.4255 -7.4248 -7.1278 -7.1259 -6.7190 -6.7184 -3.5426 -3.5407 -1.2848 -1.2825 -0.9503 -0.9467 -0.3646 -0.3596 0.1116 0.1221 0.3024 0.3103 1.4810 1.4914 1.6757 1.6815 2.1313 2.1408 2.3749 2.3823 2.7771 2.7901 3.0788 3.0816 3.6800 3.7042 3.9408 3.9578 4.0349 4.0454 4.5172 4.5304 4.5812 4.5883 4.8727 4.8806 8.3260 8.3292 8.5780 8.5810 8.8242 8.8289 9.3509 9.3608 9.5072 9.5149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309-0.0000 ( 5954 PWs) bands (ev): -9.3082 -9.3081 -8.5786 -8.5783 -7.9841 -7.9837 -7.0020 -7.0009 -6.9287 -6.9284 -6.6177 -6.6167 -3.1186 -3.1180 -2.5949 -2.5943 -1.5937 -1.5932 -0.0881 -0.0857 0.1410 0.1443 0.7362 0.7456 1.0046 1.0115 1.6427 1.6547 1.9734 1.9846 2.2837 2.3023 2.9420 2.9513 3.0897 3.0953 3.6755 3.6796 4.0887 4.0990 4.1855 4.1960 5.6298 5.6338 5.9738 5.9775 6.1138 6.1189 7.7354 7.7384 7.9544 7.9617 8.8769 8.8793 9.2404 9.2441 9.4456 9.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2479 ( 5937 PWs) bands (ev): -9.1487 -9.1484 -8.4091 -8.4088 -8.0340 -8.0329 -7.5824 -7.5805 -6.9338 -6.9326 -6.6491 -6.6469 -3.1119 -3.1090 -2.2004 -2.1984 -1.0517 -1.0504 -0.1909 -0.1806 0.4112 0.4160 0.8118 0.8228 1.0880 1.0995 1.4849 1.4859 1.6314 1.6459 2.4676 2.4739 2.7221 2.7269 3.1580 3.1853 3.6116 3.6216 4.0898 4.1077 4.5201 4.5336 4.7281 4.7393 5.2675 5.2791 5.5631 5.5797 7.8420 7.8490 8.2370 8.2493 8.7927 8.8089 9.1375 9.1455 9.5075 9.5162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309 0.2479 ( 5937 PWs) bands (ev): -9.1487 -9.1484 -8.4091 -8.4088 -8.0341 -8.0330 -7.5824 -7.5805 -6.9337 -6.9326 -6.6490 -6.6468 -3.1119 -3.1090 -2.2004 -2.1984 -1.0517 -1.0505 -0.1908 -0.1805 0.4112 0.4160 0.8118 0.8227 1.0880 1.0994 1.4849 1.4859 1.6314 1.6459 2.4676 2.4739 2.7220 2.7269 3.1580 3.1854 3.6116 3.6216 4.0899 4.1077 4.5200 4.5336 4.7281 4.7393 5.2675 5.2791 5.5631 5.5797 7.8419 7.8490 8.2370 8.2493 8.7927 8.8089 9.1375 9.1455 9.5076 9.5162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309 0.2479 ( 5937 PWs) bands (ev): -9.1265 -9.1263 -8.5336 -8.5335 -7.8889 -7.8879 -7.5446 -7.5442 -7.0042 -7.0021 -6.6785 -6.6768 -3.1170 -3.1133 -1.9508 -1.9488 -1.2601 -1.2594 -0.1602 -0.1444 0.2229 0.2283 0.4459 0.4529 1.1595 1.1723 1.7349 1.7432 2.1045 2.1073 2.2617 2.2726 2.9543 2.9638 3.1293 3.1494 3.3550 3.3630 4.2678 4.2712 4.4479 4.4627 4.8047 4.8119 5.1791 5.1935 5.4331 5.4453 7.7979 7.8038 7.9860 7.9980 8.5917 8.6065 9.0951 9.0956 9.9012 9.9058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309-0.4958 ( 5954 PWs) bands (ev): -8.7652 -8.7649 -8.5868 -8.5864 -7.9937 -7.9930 -7.7779 -7.7771 -7.1654 -7.1644 -6.8131 -6.8127 -2.9681 -2.9665 -1.6162 -1.6155 -0.8064 -0.8044 -0.2387 -0.2359 0.4465 0.4523 0.7157 0.7214 1.1380 1.1410 1.5293 1.5318 1.8094 1.8121 2.7072 2.7140 2.8944 2.9111 3.0587 3.0646 3.3371 3.3621 3.9446 3.9505 4.1679 4.1697 4.3925 4.3979 4.6633 4.6739 4.9863 4.9902 7.8840 7.8899 8.5616 8.5702 8.7353 8.7448 9.0894 9.0967 9.4621 9.4738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3464-0.0000 ( 5920 PWs) bands (ev): -9.4138 -9.4137 -8.3612 -8.3611 -8.0647 -8.0643 -7.0035 -7.0025 -6.9673 -6.9663 -6.5811 -6.5798 -3.1163 -3.1155 -2.6115 -2.6107 -1.5657 -1.5652 -0.0410 -0.0336 0.2105 0.2287 0.4180 0.4196 0.9800 0.9976 1.6037 1.6200 2.0033 2.0094 2.5929 2.6037 2.6591 2.6695 3.1548 3.1563 3.6317 3.6383 4.0713 4.0748 4.2369 4.2559 5.8010 5.8034 5.8093 5.8157 6.0812 6.0948 7.8242 7.8247 8.1557 8.1664 8.8955 8.8996 9.1480 9.1511 9.4195 9.4240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3464-0.2479 ( 5946 PWs) bands (ev): -9.2382 -9.2380 -8.3137 -8.3133 -8.0371 -8.0364 -7.5398 -7.5387 -6.8873 -6.8868 -6.7019 -6.7009 -3.1776 -3.1745 -2.0316 -2.0306 -1.1857 -1.1843 -0.0989 -0.0919 0.2647 0.2751 0.4743 0.4796 1.0385 1.0473 1.5715 1.5846 1.9718 1.9788 2.3528 2.3618 2.9041 2.9121 3.1846 3.2051 3.6137 3.6327 3.9882 3.9984 4.5445 4.5564 4.7559 4.7640 5.2169 5.2250 5.4834 5.4959 8.0654 8.0686 8.1658 8.1755 8.4801 8.4899 9.1282 9.1349 9.5431 9.5475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.2479 ( 5946 PWs) bands (ev): -9.2382 -9.2380 -8.3138 -8.3133 -8.0371 -8.0364 -7.5397 -7.5386 -6.8874 -6.8868 -6.7019 -6.7009 -3.1776 -3.1745 -2.0315 -2.0306 -1.1857 -1.1843 -0.0989 -0.0919 0.2647 0.2751 0.4742 0.4795 1.0385 1.0474 1.5715 1.5846 1.9718 1.9789 2.3528 2.3618 2.9041 2.9121 3.1846 3.2051 3.6137 3.6327 3.9883 3.9985 4.5445 4.5564 4.7559 4.7640 5.2169 5.2250 5.4834 5.4959 8.0654 8.0686 8.1658 8.1755 8.4801 8.4899 9.1282 9.1349 9.5431 9.5475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3464 0.4958 ( 5956 PWs) bands (ev): -8.7886 -8.7881 -8.7216 -8.7215 -7.8408 -7.8400 -7.7135 -7.7124 -7.1314 -7.1294 -6.8478 -6.8468 -3.0438 -3.0415 -1.5150 -1.5147 -0.9688 -0.9682 -0.2431 -0.2381 0.4096 0.4135 0.6893 0.6906 1.1329 1.1382 1.4561 1.4578 2.1157 2.1268 2.6237 2.6267 2.6772 2.6917 3.0287 3.0347 3.6918 3.7028 3.8461 3.8590 4.2075 4.2165 4.3805 4.3967 4.6779 4.6840 4.8743 4.8746 8.1628 8.1679 8.3179 8.3209 8.8234 8.8310 8.9018 8.9058 9.5034 9.5112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619-0.0000 ( 5948 PWs) bands (ev): -9.0728 -9.0727 -8.7646 -8.7645 -8.1836 -8.1836 -6.8709 -6.8709 -6.8620 -6.8615 -6.6902 -6.6899 -3.1730 -3.1725 -2.4086 -2.4080 -1.9264 -1.9263 0.1182 0.1209 0.3989 0.4061 0.9227 0.9288 0.9659 0.9708 1.6400 1.6508 1.7702 1.7846 2.3370 2.3397 2.7561 2.7575 2.9913 2.9958 3.9270 3.9336 3.9636 3.9684 4.1700 4.1702 5.7992 5.8092 6.0130 6.0163 6.1198 6.1289 7.7861 7.7862 7.8070 7.8115 8.8703 8.8757 9.1556 9.1606 9.1735 9.1751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.2479 ( 5964 PWs) bands (ev): -8.9125 -8.9122 -8.6242 -8.6240 -8.1530 -8.1525 -7.4463 -7.4453 -6.9828 -6.9818 -6.7411 -6.7396 -2.8655 -2.8630 -2.1798 -2.1767 -1.4019 -1.4008 0.0180 0.0284 0.5410 0.5464 0.6572 0.6694 1.1770 1.1862 1.3137 1.3225 1.9886 1.9932 2.3333 2.3446 2.7816 2.8046 3.0217 3.0366 3.7303 3.7432 4.2190 4.2341 4.4539 4.4645 4.9007 4.9079 5.1895 5.1997 5.3559 5.3672 7.7380 7.7428 7.9413 7.9488 8.5685 8.5764 9.2269 9.2329 9.7892 9.7913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619 0.2479 ( 5964 PWs) bands (ev): -8.9124 -8.9122 -8.6242 -8.6241 -8.1530 -8.1525 -7.4463 -7.4453 -6.9828 -6.9818 -6.7411 -6.7396 -2.8655 -2.8629 -2.1799 -2.1767 -1.4019 -1.4008 0.0181 0.0284 0.5411 0.5465 0.6572 0.6693 1.1770 1.1862 1.3137 1.3225 1.9886 1.9931 2.3333 2.3446 2.7816 2.8045 3.0218 3.0366 3.7303 3.7432 4.2190 4.2341 4.4538 4.4645 4.9007 4.9079 5.1895 5.1997 5.3559 5.3672 7.7380 7.7427 7.9412 7.9488 8.5685 8.5764 9.2269 9.2330 9.7892 9.7913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619-0.4958 ( 5980 PWs) bands (ev): -8.6103 -8.6101 -8.3987 -8.3983 -8.2802 -8.2796 -7.8621 -7.8618 -7.1369 -7.1361 -6.9507 -6.9500 -2.5457 -2.5448 -1.8135 -1.8129 -0.9274 -0.9259 -0.0844 -0.0790 0.2698 0.2748 0.5188 0.5232 1.3014 1.3030 1.7757 1.7822 1.9043 1.9065 2.6277 2.6348 2.7712 2.7768 3.1009 3.1059 3.6070 3.6110 3.9400 3.9425 4.0112 4.0125 4.2811 4.2837 4.8242 4.8262 4.9134 4.9142 7.8571 7.8608 8.2730 8.2734 8.2931 8.2979 9.2762 9.2864 9.5142 9.5204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9858 ev ! total energy = -160.02962726 Ry Harris-Foulkes estimate = -160.02962726 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.28774845 Ry hartree contribution = 22.27512375 Ry xc contribution = -49.54157394 Ry ewald contribution = -133.05092552 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiS2.save init_run : 6.14s CPU 3.21s WALL ( 1 calls) electrons : 161.51s CPU 87.58s WALL ( 1 calls) Called by init_run: wfcinit : 5.15s CPU 2.67s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 133.05s CPU 69.95s WALL ( 10 calls) sum_band : 24.08s CPU 12.64s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.08s CPU 0.04s WALL ( 10 calls) newd : 4.53s CPU 2.33s WALL ( 10 calls) mix_rho : 0.08s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.37s WALL ( 693 calls) cegterg : 122.83s CPU 64.78s WALL ( 330 calls) Called by sum_band: sum_band:bec : 10.66s CPU 5.39s WALL ( 330 calls) addusdens : 0.79s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 76.22s CPU 40.43s WALL ( 1379 calls) s_psi : 11.68s CPU 5.89s WALL ( 1379 calls) g_psi : 0.16s CPU 0.07s WALL ( 1016 calls) cdiaghg : 26.81s CPU 14.10s WALL ( 1313 calls) cegterg:over : 5.01s CPU 2.57s WALL ( 1016 calls) cegterg:upda : 3.22s CPU 1.75s WALL ( 1016 calls) cegterg:last : 1.06s CPU 0.58s WALL ( 330 calls) cdiaghg:chol : 1.48s CPU 0.80s WALL ( 1313 calls) cdiaghg:inve : 0.87s CPU 0.48s WALL ( 1313 calls) cdiaghg:para : 1.60s CPU 0.82s WALL ( 2626 calls) Called by h_psi: h_psi:vloc : 52.64s CPU 28.31s WALL ( 1379 calls) h_psi:vnl : 23.38s CPU 12.03s WALL ( 1379 calls) add_vuspsi : 14.50s CPU 7.45s WALL ( 1379 calls) General routines calbec : 11.94s CPU 6.14s WALL ( 1709 calls) fft : 0.28s CPU 0.13s WALL ( 304 calls) ffts : 0.04s CPU 0.02s WALL ( 80 calls) fftw : 56.78s CPU 30.63s WALL ( 258276 calls) interpolate : 0.10s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 28.72s CPU 15.34s WALL ( 258660 calls) PWSCF : 2m51.51s CPU 1m37.39s WALL This run was terminated on: 4:40:30 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=