Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 31 8 3041 2011 286 Max 42 32 9 3053 2029 297 Sum 2953 2255 627 219515 145579 21037 bravais-lattice index = 14 lattice parameter (alat) = 8.1258 a.u. unit-cell volume = 3048.7295 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 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)= 8.125822 celldm(2)= 2.139535 celldm(3)= 2.655814 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.139535 0.000000 ) a(3) = ( 0.000000 0.000000 2.655814 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.467391 -0.000000 ) b(3) = ( 0.000000 0.000000 0.376532 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Br 7.00 79.90400 Br( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (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 - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0697674 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3279070 ) 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0697674 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3279070 ) 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1255108), wk = 0.0444444 k( 3) = ( 0.0000000 0.1557971 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1557971 0.1255108), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1255108), wk = 0.0444444 k( 7) = ( 0.2000000 0.1557971 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1557971 0.1255108), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1255108), wk = 0.0444444 k( 11) = ( 0.4000000 0.1557971 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1557971 0.1255108), wk = 0.0888889 k( 13) = ( -0.2000000 0.0000000 0.1255108), wk = 0.0444444 k( 14) = ( -0.2000000 -0.1557971 0.1255108), wk = 0.0888889 k( 15) = ( -0.4000000 0.0000000 0.1255108), wk = 0.0444444 k( 16) = ( -0.4000000 -0.1557971 0.1255108), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 -0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 16) = ( -0.4000000 -0.3333333 0.3333333), wk = 0.0888889 Dense grid: 219515 G-vectors FFT dimensions: ( 45, 90, 120) Smooth grid: 145579 G-vectors FFT dimensions: ( 40, 80, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 524, 116) NL pseudopotentials 0.99 Mb ( 262, 248) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3053) G-vector shells 0.01 Mb ( 1463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.71 Mb ( 524, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.96941, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 47.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 5.4 total cpu time spent up to now is 28.4 secs total energy = -521.16406071 Ry Harris-Foulkes estimate = -521.31580463 Ry estimated scf accuracy < 0.29753519 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 4.9 total cpu time spent up to now is 40.5 secs total energy = -521.23054754 Ry Harris-Foulkes estimate = -521.26739331 Ry estimated scf accuracy < 0.06953796 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-05, avg # of iterations = 3.5 total cpu time spent up to now is 50.8 secs total energy = -521.24897472 Ry Harris-Foulkes estimate = -521.24869405 Ry estimated scf accuracy < 0.00353236 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.68E-06, avg # of iterations = 11.4 total cpu time spent up to now is 67.1 secs total energy = -521.24985876 Ry Harris-Foulkes estimate = -521.25009664 Ry estimated scf accuracy < 0.00078198 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-07, avg # of iterations = 2.8 total cpu time spent up to now is 76.6 secs total energy = -521.25002918 Ry Harris-Foulkes estimate = -521.25002866 Ry estimated scf accuracy < 0.00002171 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.1 total cpu time spent up to now is 86.4 secs total energy = -521.25003708 Ry Harris-Foulkes estimate = -521.25003615 Ry estimated scf accuracy < 0.00000259 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.2 secs total energy = -521.25003800 Ry Harris-Foulkes estimate = -521.25003829 Ry estimated scf accuracy < 0.00000059 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 106.5 secs total energy = -521.25003808 Ry Harris-Foulkes estimate = -521.25003809 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 117.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18197 PWs) bands (ev): -31.7303 -31.7303 -31.7300 -31.7300 -31.7297 -31.7297 -31.7293 -31.7293 -14.5130 -14.5130 -14.5076 -14.5076 -14.5022 -14.5022 -14.4897 -14.4897 -13.4126 -13.4126 -13.3961 -13.3961 -13.3908 -13.3908 -13.3604 -13.3604 -13.3601 -13.3601 -13.3525 -13.3525 -13.3245 -13.3245 -13.3226 -13.3226 -10.8783 -10.8783 -10.6903 -10.6903 -10.6435 -10.6435 -10.5823 -10.5823 -10.3939 -10.3939 -10.3456 -10.3456 -10.3281 -10.3281 -10.2893 -10.2893 -0.1040 -0.1040 -0.0921 -0.0921 0.1103 0.1103 0.3934 0.3934 0.4568 0.4568 0.7582 0.7582 0.7702 0.7702 0.9419 0.9419 0.9915 0.9915 1.1233 1.1233 1.2710 1.2710 1.2835 1.2835 1.3040 1.3040 1.4570 1.4570 1.5654 1.5654 1.5934 1.5934 1.6636 1.6636 1.7458 1.7458 1.8053 1.8053 1.9155 1.9155 1.9776 1.9776 2.1372 2.1372 2.1539 2.1539 2.3561 2.3561 5.8257 5.8257 6.4425 6.4425 6.7505 6.7505 7.0201 7.0201 7.3635 7.3635 7.6990 7.6990 7.8689 7.8690 7.9173 7.9173 8.0493 8.0493 8.1181 8.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1255 ( 18224 PWs) bands (ev): -31.7303 -31.7303 -31.7301 -31.7301 -31.7295 -31.7295 -31.7294 -31.7294 -14.5123 -14.5123 -14.5101 -14.5101 -14.4979 -14.4979 -14.4921 -14.4921 -13.4095 -13.4095 -13.4022 -13.4022 -13.3836 -13.3836 -13.3716 -13.3716 -13.3534 -13.3534 -13.3518 -13.3518 -13.3244 -13.3244 -13.3234 -13.3234 -10.8456 -10.8456 -10.7638 -10.7638 -10.6033 -10.6033 -10.5849 -10.5849 -10.3783 -10.3783 -10.3540 -10.3540 -10.3205 -10.3205 -10.3007 -10.3007 -0.0338 -0.0338 -0.0185 -0.0185 0.1390 0.1390 0.2497 0.2497 0.3664 0.3664 0.4833 0.4833 0.9687 0.9687 1.0249 1.0249 1.0714 1.0714 1.1238 1.1238 1.2842 1.2842 1.3119 1.3119 1.3833 1.3833 1.4457 1.4457 1.4956 1.4956 1.5480 1.5480 1.7173 1.7173 1.7511 1.7511 1.7869 1.7869 1.9342 1.9342 2.0308 2.0308 2.0821 2.0821 2.1413 2.1413 2.2522 2.2522 6.0643 6.0643 6.3742 6.3742 6.8076 6.8076 6.9364 6.9364 7.4299 7.4299 7.6895 7.6895 7.8145 7.8145 7.9155 7.9155 8.0626 8.0627 8.1526 8.1527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558-0.0000 ( 18167 PWs) bands (ev): -31.7302 -31.7302 -31.7298 -31.7298 -31.7298 -31.7298 -31.7295 -31.7295 -14.5104 -14.5104 -14.5052 -14.5052 -14.5024 -14.5024 -14.4939 -14.4939 -13.4061 -13.4061 -13.3944 -13.3944 -13.3811 -13.3811 -13.3642 -13.3642 -13.3531 -13.3531 -13.3511 -13.3511 -13.3394 -13.3394 -13.3335 -13.3335 -10.8318 -10.8318 -10.7387 -10.7387 -10.6222 -10.6222 -10.5905 -10.5905 -10.3951 -10.3951 -10.3656 -10.3656 -10.3178 -10.3178 -10.2882 -10.2882 -0.0201 -0.0201 0.0460 0.0460 0.1243 0.1243 0.2780 0.2780 0.4992 0.4992 0.6757 0.6757 0.7961 0.7961 0.9430 0.9430 1.0758 1.0758 1.1437 1.1437 1.2068 1.2068 1.2543 1.2543 1.2954 1.2954 1.3601 1.3601 1.4349 1.4349 1.5467 1.5467 1.6327 1.6327 1.7262 1.7262 1.8409 1.8409 1.8683 1.8683 1.9868 1.9868 2.0725 2.0725 2.2732 2.2732 2.3479 2.3479 6.3512 6.3512 6.6503 6.6503 6.7853 6.7853 7.0240 7.0240 7.3573 7.3573 7.6412 7.6412 7.7767 7.7767 7.8506 7.8506 7.9156 7.9156 8.1597 8.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558 0.1255 ( 18193 PWs) bands (ev): -31.7301 -31.7301 -31.7300 -31.7300 -31.7296 -31.7296 -31.7295 -31.7295 -14.5096 -14.5096 -14.5074 -14.5074 -14.4995 -14.4995 -14.4956 -14.4956 -13.4030 -13.4030 -13.3969 -13.3969 -13.3785 -13.3785 -13.3703 -13.3703 -13.3513 -13.3513 -13.3507 -13.3507 -13.3375 -13.3375 -13.3346 -13.3346 -10.8104 -10.8104 -10.7640 -10.7640 -10.6157 -10.6157 -10.5991 -10.5991 -10.3829 -10.3829 -10.3676 -10.3676 -10.3130 -10.3130 -10.2971 -10.2971 0.0467 0.0467 0.0835 0.0835 0.1408 0.1408 0.2302 0.2302 0.4347 0.4347 0.5870 0.5870 0.8255 0.8255 0.9472 0.9472 1.0354 1.0354 1.1112 1.1112 1.2296 1.2296 1.2808 1.2808 1.3354 1.3354 1.3439 1.3439 1.4357 1.4357 1.4951 1.4951 1.7205 1.7205 1.7433 1.7433 1.8655 1.8655 1.9616 1.9616 2.0074 2.0074 2.0399 2.0399 2.2179 2.2179 2.2703 2.2703 6.4899 6.4899 6.6293 6.6293 6.8369 6.8369 6.9507 6.9507 7.4638 7.4638 7.7334 7.7334 7.8668 7.8668 7.8836 7.8836 8.0191 8.0191 8.0625 8.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 18196 PWs) bands (ev): -31.7286 -31.7286 -31.7283 -31.7283 -31.7281 -31.7281 -31.7278 -31.7278 -14.5208 -14.5208 -14.5196 -14.5196 -14.5065 -14.5065 -14.4993 -14.4993 -13.4264 -13.4264 -13.4079 -13.4079 -13.3887 -13.3887 -13.3788 -13.3788 -13.3720 -13.3720 -13.3682 -13.3682 -13.3296 -13.3296 -13.3249 -13.3249 -10.8014 -10.8014 -10.6611 -10.6611 -10.6178 -10.6178 -10.5876 -10.5876 -10.3793 -10.3793 -10.3537 -10.3537 -10.3270 -10.3270 -10.2802 -10.2802 0.0286 0.0286 0.0665 0.0665 0.2065 0.2065 0.3192 0.3192 0.3734 0.3734 0.5172 0.5172 0.6641 0.6641 0.8726 0.8726 0.9283 0.9283 0.9956 0.9956 1.0890 1.0890 1.1768 1.1768 1.2366 1.2366 1.3672 1.3672 1.4159 1.4159 1.4404 1.4404 1.6199 1.6199 1.6811 1.6811 1.7517 1.7517 1.8713 1.8713 1.9507 1.9507 1.9983 1.9983 2.0438 2.0438 2.1370 2.1370 6.4379 6.4379 6.8601 6.8601 6.9118 6.9118 7.1070 7.1070 7.4746 7.4746 7.6708 7.6708 7.7323 7.7323 7.9758 7.9758 8.2257 8.2257 8.3138 8.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1255 ( 18205 PWs) bands (ev): -31.7286 -31.7286 -31.7284 -31.7284 -31.7280 -31.7280 -31.7279 -31.7279 -14.5210 -14.5210 -14.5195 -14.5195 -14.5046 -14.5046 -14.5010 -14.5010 -13.4231 -13.4231 -13.4113 -13.4113 -13.3896 -13.3896 -13.3810 -13.3810 -13.3693 -13.3693 -13.3667 -13.3667 -13.3288 -13.3288 -13.3264 -13.3264 -10.7749 -10.7749 -10.7110 -10.7110 -10.5994 -10.5994 -10.5868 -10.5868 -10.3714 -10.3714 -10.3579 -10.3579 -10.3170 -10.3170 -10.2896 -10.2896 0.0395 0.0395 0.0649 0.0649 0.2222 0.2222 0.2992 0.2992 0.3657 0.3657 0.4798 0.4798 0.7534 0.7534 0.8839 0.8839 0.9617 0.9617 0.9930 0.9930 1.1241 1.1241 1.1553 1.1553 1.2239 1.2239 1.2828 1.2828 1.3787 1.3787 1.4987 1.4987 1.5729 1.5729 1.6614 1.6614 1.7108 1.7108 1.7273 1.7273 1.9849 1.9849 2.0168 2.0168 2.1551 2.1551 2.1972 2.1972 6.5487 6.5487 6.7671 6.7671 6.9763 6.9763 7.0635 7.0635 7.5508 7.5508 7.6604 7.6604 7.8536 7.8536 8.0677 8.0677 8.1632 8.1632 8.1755 8.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1558-0.0000 ( 18182 PWs) bands (ev): -31.7285 -31.7285 -31.7282 -31.7282 -31.7282 -31.7282 -31.7279 -31.7279 -14.5202 -14.5202 -14.5178 -14.5178 -14.5063 -14.5063 -14.5018 -14.5018 -13.4209 -13.4209 -13.4106 -13.4106 -13.3916 -13.3916 -13.3801 -13.3801 -13.3609 -13.3609 -13.3580 -13.3580 -13.3392 -13.3392 -13.3364 -13.3364 -10.7676 -10.7676 -10.6984 -10.6984 -10.6072 -10.6072 -10.5906 -10.5906 -10.3751 -10.3751 -10.3471 -10.3471 -10.3285 -10.3285 -10.2930 -10.2930 0.1089 0.1089 0.1549 0.1549 0.2213 0.2213 0.3023 0.3023 0.4336 0.4336 0.6014 0.6014 0.6280 0.6280 0.7871 0.7871 0.9018 0.9018 0.9594 0.9594 1.0138 1.0138 1.1054 1.1054 1.1863 1.1863 1.2378 1.2378 1.3841 1.3841 1.4405 1.4405 1.6885 1.6885 1.7176 1.7176 1.7556 1.7556 1.8437 1.8437 1.9690 1.9690 1.9908 1.9908 2.0800 2.0800 2.1314 2.1314 6.6982 6.6982 6.9151 6.9151 7.0216 7.0216 7.1228 7.1228 7.6849 7.6849 7.7469 7.7469 7.8787 7.8787 8.0284 8.0284 8.1811 8.1815 8.2328 8.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1558 0.1255 ( 18188 PWs) bands (ev): -31.7284 -31.7284 -31.7283 -31.7283 -31.7281 -31.7281 -31.7280 -31.7280 -14.5196 -14.5196 -14.5182 -14.5182 -14.5052 -14.5052 -14.5029 -14.5029 -13.4188 -13.4188 -13.4123 -13.4123 -13.3899 -13.3899 -13.3835 -13.3835 -13.3604 -13.3604 -13.3571 -13.3571 -13.3389 -13.3389 -13.3372 -13.3372 -10.7503 -10.7503 -10.7151 -10.7151 -10.6067 -10.6067 -10.5959 -10.5959 -10.3668 -10.3668 -10.3527 -10.3527 -10.3196 -10.3196 -10.3002 -10.3002 0.1229 0.1229 0.1552 0.1552 0.2381 0.2381 0.2946 0.2946 0.4288 0.4288 0.5541 0.5541 0.6607 0.6607 0.7658 0.7658 0.9135 0.9135 0.9838 0.9838 1.0467 1.0467 1.0982 1.0982 1.2204 1.2204 1.2961 1.2961 1.3453 1.3453 1.4481 1.4481 1.5690 1.5690 1.6023 1.6023 1.7392 1.7392 1.7546 1.7546 2.0308 2.0308 2.0672 2.0672 2.1361 2.1361 2.1710 2.1710 6.8013 6.8013 6.9634 6.9634 6.9923 6.9923 7.0850 7.0850 7.7560 7.7560 7.8514 7.8514 7.9291 7.9291 8.0706 8.0706 8.1275 8.1275 8.2080 8.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 18224 PWs) bands (ev): -31.7258 -31.7258 -31.7256 -31.7256 -31.7255 -31.7255 -31.7255 -31.7255 -14.5334 -14.5334 -14.5314 -14.5314 -14.5250 -14.5250 -14.5216 -14.5216 -13.4594 -13.4594 -13.4510 -13.4510 -13.4399 -13.4399 -13.4349 -13.4349 -13.3377 -13.3377 -13.3343 -13.3343 -13.3211 -13.3211 -13.3149 -13.3149 -10.6704 -10.6704 -10.6231 -10.6231 -10.6086 -10.6086 -10.6016 -10.6016 -10.3452 -10.3452 -10.3319 -10.3319 -10.3161 -10.3161 -10.2929 -10.2929 -0.1007 -0.1007 -0.0468 -0.0468 0.2686 0.2686 0.2924 0.2924 0.3874 0.3874 0.4305 0.4305 0.5345 0.5345 0.7512 0.7512 0.7928 0.7928 0.8353 0.8353 0.9297 0.9297 1.1165 1.1165 1.1762 1.1762 1.2407 1.2407 1.3195 1.3195 1.3462 1.3462 1.4214 1.4214 1.5486 1.5486 1.6192 1.6192 1.7159 1.7159 1.7474 1.7474 1.7748 1.7748 2.0909 2.0909 2.1271 2.1271 6.8142 6.8142 6.9355 6.9355 7.2763 7.2763 7.3919 7.3919 7.7015 7.7015 7.9715 7.9715 7.9849 7.9849 8.3212 8.3212 8.4009 8.4010 8.4072 8.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1255 ( 18200 PWs) bands (ev): -31.7257 -31.7257 -31.7257 -31.7257 -31.7255 -31.7255 -31.7255 -31.7255 -14.5331 -14.5331 -14.5314 -14.5314 -14.5243 -14.5243 -14.5224 -14.5224 -13.4574 -13.4574 -13.4529 -13.4529 -13.4387 -13.4387 -13.4362 -13.4362 -13.3375 -13.3375 -13.3338 -13.3338 -13.3202 -13.3202 -13.3165 -13.3165 -10.6590 -10.6590 -10.6348 -10.6348 -10.6098 -10.6098 -10.6003 -10.6003 -10.3437 -10.3437 -10.3378 -10.3378 -10.3102 -10.3102 -10.2942 -10.2942 -0.0506 -0.0506 0.0491 0.0491 0.1141 0.1141 0.2534 0.2534 0.3666 0.3666 0.4624 0.4624 0.5413 0.5413 0.5700 0.5700 0.8647 0.8647 0.8911 0.8911 1.0294 1.0294 1.0903 1.0903 1.1755 1.1755 1.2421 1.2421 1.3217 1.3217 1.3669 1.3669 1.4793 1.4793 1.5624 1.5624 1.6063 1.6063 1.6937 1.6937 1.7428 1.7428 1.9090 1.9090 1.9191 1.9191 2.1104 2.1104 6.8759 6.8759 6.9398 6.9398 7.3369 7.3369 7.3944 7.3944 7.6786 7.6786 7.7913 7.7913 7.9895 7.9895 8.1203 8.1203 8.4772 8.4774 8.5114 8.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1558-0.0000 ( 18219 PWs) bands (ev): -31.7257 -31.7257 -31.7256 -31.7256 -31.7256 -31.7256 -31.7255 -31.7255 -14.5332 -14.5332 -14.5310 -14.5310 -14.5249 -14.5249 -14.5222 -14.5222 -13.4576 -13.4576 -13.4522 -13.4522 -13.4412 -13.4412 -13.4363 -13.4363 -13.3340 -13.3340 -13.3282 -13.3282 -13.3247 -13.3247 -13.3184 -13.3184 -10.6625 -10.6625 -10.6402 -10.6402 -10.6057 -10.6057 -10.5997 -10.5997 -10.3329 -10.3329 -10.3269 -10.3269 -10.3184 -10.3184 -10.3041 -10.3041 -0.0089 -0.0089 0.0357 0.0357 0.1904 0.1904 0.2691 0.2691 0.3634 0.3634 0.4316 0.4316 0.5963 0.5963 0.6939 0.6939 0.8051 0.8051 0.8145 0.8145 0.9499 0.9499 1.0380 1.0380 1.1839 1.1839 1.2291 1.2291 1.2689 1.2689 1.2904 1.2904 1.4482 1.4482 1.5087 1.5087 1.6946 1.6946 1.7070 1.7070 1.7548 1.7548 1.8494 1.8494 2.0379 2.0379 2.0841 2.0841 6.8713 6.8713 7.1200 7.1200 7.2412 7.2412 7.4826 7.4826 7.8846 7.8846 8.0118 8.0118 8.1015 8.1015 8.1972 8.1972 8.3620 8.3622 8.4736 8.4739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1558 0.1255 ( 18206 PWs) bands (ev): -31.7257 -31.7257 -31.7256 -31.7256 -31.7255 -31.7255 -31.7255 -31.7255 -14.5327 -14.5327 -14.5313 -14.5313 -14.5244 -14.5244 -14.5230 -14.5230 -13.4563 -13.4563 -13.4534 -13.4534 -13.4400 -13.4400 -13.4376 -13.4376 -13.3327 -13.3327 -13.3293 -13.3293 -13.3233 -13.3233 -13.3201 -13.3201 -10.6538 -10.6538 -10.6411 -10.6411 -10.6098 -10.6098 -10.6038 -10.6038 -10.3325 -10.3325 -10.3295 -10.3295 -10.3152 -10.3152 -10.3046 -10.3046 0.0271 0.0271 0.1057 0.1057 0.1589 0.1589 0.2046 0.2046 0.3645 0.3645 0.4324 0.4324 0.5285 0.5285 0.5701 0.5701 0.8386 0.8386 0.9083 0.9083 1.0167 1.0167 1.0607 1.0607 1.1542 1.1542 1.2209 1.2209 1.2725 1.2725 1.3155 1.3155 1.4672 1.4672 1.5121 1.5121 1.6679 1.6679 1.7245 1.7245 1.7878 1.7878 1.8776 1.8776 1.9570 1.9570 2.0550 2.0550 6.9822 6.9822 7.1666 7.1666 7.2394 7.2394 7.4202 7.4202 7.8783 7.8783 7.9505 7.9505 8.0383 8.0383 8.1346 8.1346 8.3926 8.3927 8.4198 8.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0000 0.1255 ( 18205 PWs) bands (ev): -31.7286 -31.7286 -31.7284 -31.7284 -31.7280 -31.7280 -31.7279 -31.7279 -14.5210 -14.5210 -14.5195 -14.5195 -14.5046 -14.5046 -14.5010 -14.5010 -13.4231 -13.4231 -13.4113 -13.4113 -13.3896 -13.3896 -13.3810 -13.3810 -13.3693 -13.3693 -13.3667 -13.3667 -13.3288 -13.3288 -13.3264 -13.3264 -10.7749 -10.7749 -10.7110 -10.7110 -10.5994 -10.5994 -10.5868 -10.5868 -10.3714 -10.3714 -10.3579 -10.3579 -10.3170 -10.3170 -10.2896 -10.2896 0.0395 0.0395 0.0649 0.0649 0.2222 0.2222 0.2992 0.2992 0.3657 0.3657 0.4798 0.4798 0.7534 0.7534 0.8839 0.8839 0.9617 0.9617 0.9930 0.9930 1.1241 1.1241 1.1553 1.1553 1.2239 1.2239 1.2828 1.2828 1.3787 1.3787 1.4987 1.4987 1.5729 1.5729 1.6614 1.6614 1.7108 1.7108 1.7273 1.7273 1.9849 1.9849 2.0168 2.0168 2.1551 2.1551 2.1972 2.1972 6.5487 6.5487 6.7671 6.7671 6.9763 6.9763 7.0635 7.0635 7.5508 7.5508 7.6604 7.6604 7.8536 7.8536 8.0677 8.0677 8.1632 8.1632 8.1755 8.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1558 0.1255 ( 18188 PWs) bands (ev): -31.7284 -31.7284 -31.7283 -31.7283 -31.7281 -31.7281 -31.7280 -31.7280 -14.5196 -14.5196 -14.5182 -14.5182 -14.5052 -14.5052 -14.5029 -14.5029 -13.4188 -13.4188 -13.4123 -13.4123 -13.3899 -13.3899 -13.3835 -13.3835 -13.3604 -13.3604 -13.3571 -13.3571 -13.3389 -13.3389 -13.3372 -13.3372 -10.7503 -10.7503 -10.7151 -10.7151 -10.6067 -10.6067 -10.5959 -10.5959 -10.3668 -10.3668 -10.3527 -10.3527 -10.3196 -10.3196 -10.3002 -10.3002 0.1229 0.1229 0.1552 0.1552 0.2381 0.2381 0.2946 0.2946 0.4288 0.4288 0.5541 0.5541 0.6607 0.6607 0.7658 0.7658 0.9135 0.9135 0.9838 0.9838 1.0467 1.0467 1.0982 1.0982 1.2204 1.2204 1.2961 1.2961 1.3453 1.3453 1.4481 1.4481 1.5690 1.5690 1.6023 1.6023 1.7392 1.7392 1.7546 1.7546 2.0308 2.0308 2.0672 2.0672 2.1361 2.1361 2.1710 2.1710 6.8013 6.8013 6.9634 6.9634 6.9923 6.9923 7.0850 7.0850 7.7560 7.7560 7.8513 7.8514 7.9291 7.9291 8.0706 8.0706 8.1275 8.1275 8.2080 8.2081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0000 0.1255 ( 18200 PWs) bands (ev): -31.7257 -31.7257 -31.7257 -31.7257 -31.7255 -31.7255 -31.7255 -31.7255 -14.5331 -14.5331 -14.5314 -14.5314 -14.5243 -14.5243 -14.5224 -14.5224 -13.4574 -13.4574 -13.4529 -13.4529 -13.4387 -13.4387 -13.4362 -13.4362 -13.3375 -13.3375 -13.3338 -13.3338 -13.3202 -13.3202 -13.3165 -13.3165 -10.6590 -10.6590 -10.6348 -10.6348 -10.6098 -10.6098 -10.6003 -10.6003 -10.3437 -10.3437 -10.3378 -10.3378 -10.3102 -10.3102 -10.2942 -10.2942 -0.0506 -0.0506 0.0491 0.0491 0.1141 0.1141 0.2534 0.2534 0.3666 0.3666 0.4624 0.4624 0.5413 0.5413 0.5700 0.5700 0.8647 0.8647 0.8911 0.8911 1.0294 1.0294 1.0903 1.0903 1.1755 1.1755 1.2421 1.2421 1.3217 1.3217 1.3669 1.3669 1.4793 1.4793 1.5624 1.5624 1.6063 1.6063 1.6937 1.6937 1.7428 1.7428 1.9090 1.9090 1.9191 1.9191 2.1104 2.1104 6.8759 6.8759 6.9398 6.9398 7.3369 7.3369 7.3944 7.3944 7.6786 7.6786 7.7913 7.7913 7.9895 7.9895 8.1203 8.1203 8.4771 8.4778 8.5108 8.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1558 0.1255 ( 18206 PWs) bands (ev): -31.7257 -31.7257 -31.7256 -31.7256 -31.7255 -31.7255 -31.7255 -31.7255 -14.5327 -14.5327 -14.5313 -14.5313 -14.5244 -14.5244 -14.5230 -14.5230 -13.4563 -13.4563 -13.4534 -13.4534 -13.4400 -13.4400 -13.4376 -13.4376 -13.3327 -13.3327 -13.3293 -13.3293 -13.3233 -13.3233 -13.3201 -13.3201 -10.6538 -10.6538 -10.6411 -10.6411 -10.6098 -10.6098 -10.6038 -10.6038 -10.3325 -10.3325 -10.3295 -10.3295 -10.3152 -10.3152 -10.3046 -10.3046 0.0271 0.0271 0.1057 0.1057 0.1589 0.1589 0.2046 0.2046 0.3645 0.3645 0.4324 0.4324 0.5285 0.5285 0.5701 0.5701 0.8386 0.8386 0.9083 0.9083 1.0167 1.0167 1.0607 1.0607 1.1542 1.1542 1.2209 1.2209 1.2725 1.2725 1.3155 1.3155 1.4672 1.4672 1.5121 1.5121 1.6679 1.6679 1.7245 1.7245 1.7878 1.7878 1.8776 1.8776 1.9570 1.9570 2.0550 2.0550 6.9822 6.9822 7.1666 7.1666 7.2394 7.2394 7.4202 7.4202 7.8783 7.8783 7.9505 7.9505 8.0383 8.0383 8.1346 8.1346 8.3926 8.3926 8.4197 8.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5028 ev ! total energy = -521.25003809 Ry Harris-Foulkes estimate = -521.25003809 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.92071808 Ry hartree contribution = 99.78625959 Ry xc contribution = -143.22903250 Ry ewald contribution = -334.88654710 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrBr2.save init_run : 3.08s CPU 3.26s WALL ( 1 calls) electrons : 110.44s CPU 112.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.85s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 97.34s CPU 98.23s WALL ( 10 calls) sum_band : 12.20s CPU 12.35s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 0.78s CPU 0.81s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 336 calls) cegterg : 94.95s CPU 95.68s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.99s CPU 0.98s WALL ( 160 calls) addusdens : 0.50s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 57.93s CPU 58.80s WALL ( 880 calls) s_psi : 3.83s CPU 3.79s WALL ( 880 calls) g_psi : 0.12s CPU 0.11s WALL ( 704 calls) cdiaghg : 22.48s CPU 22.52s WALL ( 848 calls) cegterg:over : 4.86s CPU 4.84s WALL ( 704 calls) cegterg:upda : 3.92s CPU 3.90s WALL ( 704 calls) cegterg:last : 1.30s CPU 1.30s WALL ( 160 calls) cdiaghg:chol : 0.98s CPU 1.04s WALL ( 848 calls) cdiaghg:inve : 0.79s CPU 0.77s WALL ( 848 calls) cdiaghg:para : 1.60s CPU 1.56s WALL ( 1696 calls) Called by h_psi: h_psi:vloc : 50.37s CPU 51.05s WALL ( 880 calls) h_psi:vnl : 7.42s CPU 7.60s WALL ( 880 calls) add_vuspsi : 3.62s CPU 3.71s WALL ( 880 calls) General routines calbec : 5.10s CPU 5.21s WALL ( 1040 calls) fft : 0.20s CPU 0.20s WALL ( 304 calls) ffts : 0.05s CPU 0.04s WALL ( 80 calls) fftw : 56.62s CPU 57.43s WALL ( 249660 calls) interpolate : 0.10s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 32.88s CPU 33.43s WALL ( 250044 calls) PWSCF : 2m 0.51s CPU 2m 4.79s WALL This run was terminated on: 4:17: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=