Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:24:54 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 33 9 3057 2257 323 Max 42 34 10 3067 2282 330 Sum 2991 2439 667 220359 163427 23469 bravais-lattice index = 14 lattice parameter (alat) = 12.9165 a.u. unit-cell volume = 3422.5494 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.916466 celldm(2)= 0.920850 celldm(3)= 1.733698 celldm(4)= 0.101386 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 0.920850 0.000000 ) a(3) = ( 0.000000 0.175773 1.724765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.085954 -0.110671 ) b(3) = ( 0.000000 0.000000 0.579789 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ba 10.00 137.32700 Ba( 1.00) Br 7.00 79.90400 Br( 1.00) P 5.00 30.97380 P( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1932631), wk = 0.0555556 k( 3) = ( 0.0000000 0.2714884 -0.0276677), wk = 0.0555556 k( 4) = ( 0.0000000 0.2714884 0.1655953), wk = 0.0555556 k( 5) = ( 0.0000000 0.2714884 -0.2209308), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5429768 0.0553355), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5429768 0.2485986), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.1932631), wk = 0.1111111 k( 10) = ( 0.3333333 0.2714884 -0.0276677), wk = 0.1111111 k( 11) = ( 0.3333333 0.2714884 0.1655953), wk = 0.1111111 k( 12) = ( 0.3333333 0.2714884 -0.2209308), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5429768 0.0553355), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5429768 0.2485986), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 220359 G-vectors FFT dimensions: ( 72, 60, 120) Smooth grid: 163427 G-vectors FFT dimensions: ( 60, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 568, 148) NL pseudopotentials 2.79 Mb ( 284, 644) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3063) G-vector shells 0.02 Mb ( 3008) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.13 Mb ( 568, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.91 Mb ( 644, 2, 148) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 123.92957, renormalised to 124.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 80.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 4.9 total cpu time spent up to now is 45.6 secs total energy = -508.48406351 Ry Harris-Foulkes estimate = -508.71343526 Ry estimated scf accuracy < 0.47016486 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 5.8 total cpu time spent up to now is 67.7 secs total energy = -508.37514435 Ry Harris-Foulkes estimate = -508.77118969 Ry estimated scf accuracy < 0.89527551 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 6.1 total cpu time spent up to now is 91.6 secs total energy = -508.51910973 Ry Harris-Foulkes estimate = -508.71630450 Ry estimated scf accuracy < 0.71174796 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 4.6 total cpu time spent up to now is 109.9 secs total energy = -508.61613462 Ry Harris-Foulkes estimate = -508.62997271 Ry estimated scf accuracy < 0.03614032 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 4.3 total cpu time spent up to now is 129.0 secs total energy = -508.62363262 Ry Harris-Foulkes estimate = -508.62506991 Ry estimated scf accuracy < 0.00318140 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.57E-06, avg # of iterations = 7.0 total cpu time spent up to now is 151.8 secs total energy = -508.62436084 Ry Harris-Foulkes estimate = -508.62445486 Ry estimated scf accuracy < 0.00027299 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 2.9 total cpu time spent up to now is 168.1 secs total energy = -508.62442530 Ry Harris-Foulkes estimate = -508.62443350 Ry estimated scf accuracy < 0.00003174 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 185.1 secs total energy = -508.62443370 Ry Harris-Foulkes estimate = -508.62443560 Ry estimated scf accuracy < 0.00000517 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 201.8 secs total energy = -508.62443529 Ry Harris-Foulkes estimate = -508.62443550 Ry estimated scf accuracy < 0.00000088 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-10, avg # of iterations = 2.4 total cpu time spent up to now is 217.7 secs total energy = -508.62443551 Ry Harris-Foulkes estimate = -508.62443551 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 236.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20453 PWs) bands (ev): -20.7525 -20.7525 -20.7319 -20.7319 -20.5638 -20.5638 -20.5603 -20.5603 -8.1715 -8.1715 -8.1516 -8.1516 -7.7702 -7.7702 -7.7269 -7.7269 -7.4217 -7.4217 -7.3054 -7.3054 -7.2154 -7.2154 -7.1687 -7.1687 -5.6372 -5.6372 -5.5603 -5.5603 -5.5376 -5.5376 -5.4541 -5.4541 -5.3932 -5.3932 -5.3506 -5.3506 -5.2771 -5.2771 -5.2469 -5.2469 -5.0998 -5.0998 -4.9617 -4.9617 -4.3142 -4.3142 -4.2835 -4.2835 -4.2245 -4.2245 -4.1914 -4.1914 -1.0784 -1.0784 -1.0574 -1.0574 -0.9359 -0.9359 -0.9299 -0.9299 -0.9234 -0.9234 -0.8339 -0.8339 1.5612 1.5612 1.8697 1.8697 2.1388 2.1388 2.2374 2.2374 2.4534 2.4534 2.6308 2.6308 2.9387 2.9387 3.1314 3.1314 3.2760 3.2760 3.3117 3.3117 3.5022 3.5022 3.6590 3.6590 3.7875 3.7875 3.9315 3.9315 4.1036 4.1036 4.3109 4.3109 4.3552 4.3552 4.3930 4.3930 4.7077 4.7077 4.7722 4.7722 4.8238 4.8238 5.1150 5.1150 5.6014 5.6014 5.7475 5.7475 5.9034 5.9034 6.0266 6.0266 6.1565 6.1565 6.1760 6.1760 6.6118 6.6118 6.6803 6.6803 8.5061 8.5061 8.8903 8.8903 8.8940 8.8940 9.2348 9.2348 9.3653 9.3653 9.4450 9.4450 9.5766 9.5766 9.6464 9.6464 9.7083 9.7083 9.8883 9.8883 9.9202 9.9202 10.1068 10.1068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1933 ( 20453 PWs) bands (ev): -20.7525 -20.7525 -20.7319 -20.7319 -20.5638 -20.5638 -20.5603 -20.5603 -8.1764 -8.1764 -8.1449 -8.1449 -7.8014 -7.8014 -7.7041 -7.7041 -7.3933 -7.3933 -7.2973 -7.2973 -7.2272 -7.2272 -7.1858 -7.1858 -5.6593 -5.6593 -5.6177 -5.6177 -5.5053 -5.5053 -5.4331 -5.4331 -5.3730 -5.3730 -5.3402 -5.3402 -5.2833 -5.2833 -5.2427 -5.2427 -5.0800 -5.0800 -4.9808 -4.9808 -4.3334 -4.3334 -4.3027 -4.3027 -4.2250 -4.2250 -4.1506 -4.1506 -1.1430 -1.1430 -0.9970 -0.9970 -0.9474 -0.9474 -0.9313 -0.9313 -0.9150 -0.9150 -0.8322 -0.8322 1.5161 1.5161 1.8854 1.8854 2.1316 2.1316 2.2044 2.2044 2.5588 2.5588 2.6451 2.6451 2.7379 2.7379 3.2007 3.2007 3.3219 3.3219 3.4100 3.4100 3.5050 3.5050 3.7006 3.7006 3.7444 3.7444 3.9014 3.9014 4.2636 4.2636 4.3292 4.3292 4.3553 4.3553 4.5003 4.5003 4.5953 4.5953 4.7286 4.7286 4.7859 4.7859 4.9736 4.9736 5.6195 5.6195 5.7216 5.7216 5.9357 5.9357 5.9959 5.9959 6.0659 6.0659 6.1901 6.1901 6.5921 6.5921 6.6956 6.6956 8.6098 8.6098 8.8393 8.8393 8.9723 8.9723 9.0284 9.0284 9.1197 9.1197 9.4638 9.4638 9.5760 9.5760 9.6983 9.6983 9.8643 9.8643 10.0041 10.0041 10.1073 10.1074 10.1578 10.1578 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715-0.0277 ( 20446 PWs) bands (ev): -20.7510 -20.7510 -20.7331 -20.7331 -20.5637 -20.5637 -20.5602 -20.5602 -8.2100 -8.2100 -8.1536 -8.1536 -7.7689 -7.7689 -7.6886 -7.6886 -7.4206 -7.4206 -7.2742 -7.2742 -7.2054 -7.2054 -7.1549 -7.1549 -5.7068 -5.7068 -5.5794 -5.5794 -5.5425 -5.5425 -5.4648 -5.4648 -5.3634 -5.3634 -5.3222 -5.3222 -5.2711 -5.2711 -5.2520 -5.2520 -5.1001 -5.1001 -5.0032 -5.0032 -4.3773 -4.3773 -4.3613 -4.3613 -4.2765 -4.2765 -4.1893 -4.1893 -1.0314 -1.0314 -0.9895 -0.9895 -0.9382 -0.9382 -0.8371 -0.8371 -0.8187 -0.8187 -0.7434 -0.7434 1.7242 1.7242 1.9471 1.9471 2.1058 2.1058 2.3144 2.3144 2.4790 2.4790 2.5652 2.5652 2.8791 2.8791 3.0993 3.0993 3.3597 3.3597 3.5231 3.5231 3.5989 3.5989 3.7736 3.7736 3.8314 3.8314 3.9650 3.9650 4.2387 4.2387 4.3101 4.3101 4.4785 4.4785 4.5211 4.5211 4.6379 4.6379 4.6849 4.6849 4.7091 4.7091 5.0650 5.0650 5.2035 5.2035 5.2160 5.2160 5.8636 5.8636 5.9154 5.9154 6.1294 6.1294 6.1985 6.1985 6.5441 6.5441 6.6105 6.6105 8.6703 8.6703 8.7813 8.7813 8.8114 8.8114 9.0715 9.0715 9.3637 9.3637 9.3804 9.3804 9.4146 9.4146 9.5858 9.5858 9.6540 9.6540 9.7454 9.7454 9.8638 9.8638 10.0190 10.0191 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715 0.1656 ( 20432 PWs) bands (ev): -20.7510 -20.7510 -20.7331 -20.7331 -20.5637 -20.5637 -20.5602 -20.5602 -8.2100 -8.2100 -8.1486 -8.1486 -7.7900 -7.7900 -7.6852 -7.6852 -7.3944 -7.3944 -7.2725 -7.2725 -7.2126 -7.2126 -7.1630 -7.1630 -5.7053 -5.7053 -5.6055 -5.6055 -5.5252 -5.5252 -5.4408 -5.4408 -5.3391 -5.3391 -5.3280 -5.3280 -5.2928 -5.2928 -5.2602 -5.2602 -5.1070 -5.1070 -5.0095 -5.0095 -4.3912 -4.3912 -4.3530 -4.3530 -4.2648 -4.2648 -4.1854 -4.1854 -1.0690 -1.0690 -0.9452 -0.9452 -0.9360 -0.9360 -0.8754 -0.8754 -0.8384 -0.8384 -0.6916 -0.6916 1.7264 1.7264 1.9818 1.9818 2.0772 2.0772 2.2528 2.2528 2.4770 2.4770 2.6265 2.6265 2.8637 2.8637 3.1339 3.1339 3.3867 3.3867 3.4594 3.4594 3.6193 3.6193 3.7589 3.7589 3.8257 3.8257 3.9055 3.9055 4.2823 4.2823 4.3456 4.3456 4.4518 4.4518 4.4989 4.4989 4.6331 4.6331 4.6768 4.6768 4.8118 4.8118 5.0351 5.0351 5.1317 5.1317 5.1923 5.1923 5.7950 5.7950 5.9571 5.9571 6.2268 6.2268 6.2700 6.2700 6.5209 6.5209 6.6216 6.6216 8.5537 8.5537 8.8292 8.8292 8.8439 8.8439 9.1145 9.1145 9.2204 9.2204 9.2302 9.2302 9.3675 9.3675 9.5764 9.5764 9.7893 9.7893 9.8358 9.8358 9.8570 9.8570 10.0031 10.0031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715-0.2209 ( 20423 PWs) bands (ev): -20.7510 -20.7510 -20.7331 -20.7331 -20.5637 -20.5637 -20.5602 -20.5602 -8.2122 -8.2122 -8.1483 -8.1483 -7.8173 -7.8173 -7.6375 -7.6375 -7.3980 -7.3980 -7.2830 -7.2830 -7.2045 -7.2045 -7.1747 -7.1747 -5.7388 -5.7388 -5.5850 -5.5850 -5.5265 -5.5265 -5.4480 -5.4480 -5.3611 -5.3611 -5.3141 -5.3141 -5.2774 -5.2774 -5.2513 -5.2513 -5.1066 -5.1066 -5.0087 -5.0087 -4.3799 -4.3799 -4.3095 -4.3095 -4.2566 -4.2566 -4.2409 -4.2409 -1.0781 -1.0781 -0.9525 -0.9525 -0.9424 -0.9424 -0.8731 -0.8731 -0.8320 -0.8320 -0.6901 -0.6901 1.7653 1.7653 1.9069 1.9069 2.0927 2.0927 2.2200 2.2200 2.5295 2.5295 2.5949 2.5949 2.8098 2.8098 3.2342 3.2342 3.3757 3.3757 3.5520 3.5520 3.6088 3.6088 3.7131 3.7131 3.8810 3.8810 3.9562 3.9562 4.3078 4.3078 4.3624 4.3624 4.4590 4.4590 4.5086 4.5086 4.6258 4.6258 4.6512 4.6512 4.7287 4.7287 5.0107 5.0107 5.0743 5.0743 5.1805 5.1805 5.8462 5.8462 5.9913 5.9913 6.1414 6.1414 6.1806 6.1806 6.5450 6.5450 6.6047 6.6047 8.5712 8.5712 8.8171 8.8171 8.8489 8.8489 9.0100 9.0100 9.1984 9.1984 9.2301 9.2301 9.4792 9.4792 9.6484 9.6484 9.7175 9.7175 9.8385 9.8385 9.8820 9.8820 10.0102 10.0102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5430 0.0553 ( 20448 PWs) bands (ev): -20.7493 -20.7493 -20.7345 -20.7345 -20.5636 -20.5636 -20.5602 -20.5602 -8.2401 -8.2401 -8.1703 -8.1703 -7.7210 -7.7210 -7.6795 -7.6795 -7.4214 -7.4214 -7.2597 -7.2597 -7.1880 -7.1880 -7.1369 -7.1369 -5.8072 -5.8072 -5.5931 -5.5931 -5.5226 -5.5226 -5.4832 -5.4832 -5.3291 -5.3291 -5.3011 -5.3011 -5.2549 -5.2549 -5.1938 -5.1938 -5.1932 -5.1932 -5.0156 -5.0156 -4.4647 -4.4647 -4.4152 -4.4152 -4.3270 -4.3270 -4.1699 -4.1699 -1.0490 -1.0490 -1.0445 -1.0445 -0.9487 -0.9487 -0.8347 -0.8347 -0.6295 -0.6295 -0.4566 -0.4566 1.9224 1.9224 2.0785 2.0785 2.2433 2.2433 2.3653 2.3653 2.4881 2.4881 2.5255 2.5255 2.7980 2.7980 3.1107 3.1107 3.4292 3.4292 3.5470 3.5470 3.6722 3.6722 3.8732 3.8732 3.9315 3.9315 4.0382 4.0382 4.0592 4.0592 4.1184 4.1184 4.2664 4.2664 4.4774 4.4774 4.4844 4.4844 4.7221 4.7221 4.8951 4.8951 5.0442 5.0442 5.0826 5.0826 5.3091 5.3091 5.6417 5.6417 5.8582 5.8582 6.0124 6.0124 6.4219 6.4219 6.4709 6.4709 6.5258 6.5258 8.3052 8.3052 8.4222 8.4222 8.6510 8.6510 8.9129 8.9129 9.0891 9.0891 9.3049 9.3049 9.3107 9.3107 9.4940 9.4940 9.5918 9.5918 9.7170 9.7171 9.8105 9.8105 10.0384 10.0384 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5430 0.2486 ( 20438 PWs) bands (ev): -20.7493 -20.7493 -20.7345 -20.7345 -20.5636 -20.5636 -20.5602 -20.5602 -8.2390 -8.2390 -8.1640 -8.1640 -7.7893 -7.7893 -7.6234 -7.6234 -7.3949 -7.3949 -7.2682 -7.2682 -7.1919 -7.1919 -7.1459 -7.1459 -5.7687 -5.7687 -5.6308 -5.6308 -5.5107 -5.5107 -5.4894 -5.4894 -5.3439 -5.3439 -5.3091 -5.3091 -5.2733 -5.2733 -5.2125 -5.2125 -5.1661 -5.1661 -5.0154 -5.0154 -4.4259 -4.4259 -4.3835 -4.3835 -4.3171 -4.3171 -4.2213 -4.2213 -1.1364 -1.1364 -0.9604 -0.9604 -0.9446 -0.9446 -0.8413 -0.8413 -0.6494 -0.6494 -0.4317 -0.4317 1.9929 1.9929 2.0512 2.0512 2.1651 2.1651 2.3634 2.3634 2.4170 2.4170 2.5827 2.5827 2.9493 2.9493 3.1139 3.1139 3.3838 3.3838 3.5548 3.5548 3.6667 3.6667 3.8030 3.8030 3.8832 3.8832 4.0024 4.0024 4.0704 4.0704 4.1014 4.1014 4.2172 4.2172 4.4872 4.4872 4.6248 4.6248 4.6956 4.6956 4.8783 4.8783 5.0382 5.0382 5.0796 5.0796 5.2354 5.2354 5.6987 5.6987 5.9955 5.9955 6.0242 6.0242 6.3660 6.3660 6.4694 6.4694 6.5181 6.5181 8.3717 8.3717 8.4089 8.4089 8.7988 8.7988 8.8953 8.8953 8.9655 8.9655 9.2473 9.2473 9.3012 9.3012 9.5316 9.5316 9.5389 9.5389 9.8138 9.8138 9.8403 9.8403 9.9569 9.9570 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 20441 PWs) bands (ev): -20.7473 -20.7473 -20.7370 -20.7370 -20.5628 -20.5628 -20.5611 -20.5611 -8.2048 -8.2048 -8.1890 -8.1890 -7.8063 -7.8063 -7.7744 -7.7744 -7.3597 -7.3597 -7.3056 -7.3056 -7.1730 -7.1730 -7.1375 -7.1375 -5.5756 -5.5756 -5.5374 -5.5374 -5.5080 -5.5080 -5.4610 -5.4610 -5.3639 -5.3639 -5.3399 -5.3399 -5.3051 -5.3051 -5.2244 -5.2244 -5.0548 -5.0548 -4.9744 -4.9744 -4.4618 -4.4618 -4.4137 -4.4137 -4.1918 -4.1918 -4.1731 -4.1731 -1.1377 -1.1377 -1.0993 -1.0993 -0.8289 -0.8289 -0.8176 -0.8176 -0.8061 -0.8061 -0.7835 -0.7835 1.7218 1.7218 1.8466 1.8466 2.2149 2.2149 2.2488 2.2488 2.5362 2.5362 2.6177 2.6177 3.0806 3.0806 3.1550 3.1550 3.2784 3.2784 3.4205 3.4205 3.4899 3.4899 3.6534 3.6534 3.7923 3.7923 3.8432 3.8432 4.1078 4.1078 4.3080 4.3080 4.4214 4.4214 4.4427 4.4427 4.6375 4.6375 4.6943 4.6943 4.8137 4.8137 4.9187 4.9187 5.5333 5.5333 5.6046 5.6046 5.7130 5.7130 5.7296 5.7296 5.7929 5.7929 5.8310 5.8310 6.1846 6.1846 6.1943 6.1943 8.3378 8.3378 8.6904 8.6904 8.7739 8.7739 9.1367 9.1367 9.4070 9.4070 9.6030 9.6030 9.6694 9.6694 9.7755 9.7755 9.9393 9.9393 9.9966 9.9966 10.1907 10.1907 10.2098 10.2098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1933 ( 20442 PWs) bands (ev): -20.7473 -20.7473 -20.7370 -20.7370 -20.5628 -20.5628 -20.5611 -20.5611 -8.2067 -8.2067 -8.1867 -8.1867 -7.8219 -7.8219 -7.7609 -7.7609 -7.3487 -7.3487 -7.2975 -7.2975 -7.1800 -7.1800 -7.1477 -7.1477 -5.6053 -5.6053 -5.5335 -5.5335 -5.4985 -5.4985 -5.4645 -5.4645 -5.3653 -5.3653 -5.3314 -5.3314 -5.2821 -5.2821 -5.2284 -5.2284 -5.0520 -5.0520 -4.9711 -4.9711 -4.4856 -4.4856 -4.4361 -4.4361 -4.1936 -4.1936 -4.1347 -4.1347 -1.1095 -1.1095 -1.0780 -1.0780 -0.8659 -0.8659 -0.8378 -0.8378 -0.8011 -0.8011 -0.7895 -0.7895 1.7133 1.7133 1.8503 1.8503 2.1278 2.1278 2.2427 2.2427 2.5601 2.5601 2.6720 2.6720 2.9908 2.9908 3.2507 3.2507 3.3138 3.3138 3.4482 3.4482 3.5542 3.5542 3.6913 3.6913 3.7634 3.7634 3.8390 3.8390 4.0998 4.0998 4.3335 4.3335 4.4106 4.4106 4.4672 4.4672 4.5791 4.5791 4.6136 4.6136 4.8119 4.8119 4.9235 4.9235 5.5073 5.5073 5.5308 5.5308 5.6430 5.6430 5.7573 5.7573 5.8393 5.8393 5.9368 5.9368 6.1289 6.1289 6.1865 6.1865 8.5356 8.5356 8.6686 8.6686 8.8692 8.8692 9.0478 9.0478 9.3894 9.3894 9.5064 9.5064 9.7563 9.7563 9.8655 9.8655 9.9435 9.9435 9.9910 9.9910 10.0670 10.0671 10.1181 10.1181 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2715-0.0277 ( 20441 PWs) bands (ev): -20.7465 -20.7465 -20.7375 -20.7375 -20.5627 -20.5627 -20.5610 -20.5610 -8.2411 -8.2411 -8.2050 -8.2050 -7.7607 -7.7607 -7.7034 -7.7034 -7.3698 -7.3698 -7.2933 -7.2933 -7.1905 -7.1905 -7.1310 -7.1310 -5.6961 -5.6961 -5.6294 -5.6294 -5.5481 -5.5481 -5.4785 -5.4785 -5.3876 -5.3876 -5.3264 -5.3264 -5.2831 -5.2831 -5.2167 -5.2167 -5.0228 -5.0228 -4.9527 -4.9527 -4.4190 -4.4190 -4.3635 -4.3635 -4.2651 -4.2651 -4.1877 -4.1877 -1.0634 -1.0634 -0.9922 -0.9922 -0.9039 -0.9039 -0.8705 -0.8705 -0.7114 -0.7114 -0.6432 -0.6432 1.8679 1.8679 1.9231 1.9231 2.2622 2.2622 2.3225 2.3225 2.4910 2.4910 2.6048 2.6048 3.0895 3.0895 3.2490 3.2490 3.3034 3.3034 3.4350 3.4350 3.5612 3.5612 3.6381 3.6381 3.8019 3.8019 3.8633 3.8633 4.1606 4.1606 4.2589 4.2589 4.4369 4.4369 4.5179 4.5179 4.6004 4.6004 4.6872 4.6872 4.7835 4.7835 4.9319 4.9319 5.1499 5.1499 5.2003 5.2003 5.6794 5.6794 5.6983 5.6983 5.8603 5.8603 5.9362 5.9362 6.1227 6.1227 6.2498 6.2498 8.4197 8.4197 8.5630 8.5630 8.8713 8.8713 9.0105 9.0105 9.1890 9.1890 9.4233 9.4233 9.5076 9.5076 9.7142 9.7142 9.7442 9.7442 9.8672 9.8672 9.9552 9.9552 10.0718 10.0718 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2715 0.1656 ( 20440 PWs) bands (ev): -20.7465 -20.7465 -20.7375 -20.7375 -20.5627 -20.5627 -20.5610 -20.5610 -8.2399 -8.2399 -8.2017 -8.2017 -7.7744 -7.7744 -7.7055 -7.7055 -7.3534 -7.3534 -7.2836 -7.2836 -7.1981 -7.1981 -7.1393 -7.1393 -5.6863 -5.6863 -5.6209 -5.6209 -5.5408 -5.5408 -5.4694 -5.4694 -5.3997 -5.3997 -5.3386 -5.3386 -5.2892 -5.2892 -5.2298 -5.2298 -5.0133 -5.0133 -4.9494 -4.9494 -4.4408 -4.4408 -4.3835 -4.3835 -4.2535 -4.2535 -4.1611 -4.1611 -1.0872 -1.0872 -0.9805 -0.9805 -0.9037 -0.9037 -0.8676 -0.8676 -0.7108 -0.7108 -0.6218 -0.6218 1.9429 1.9429 1.9610 1.9610 2.1598 2.1598 2.2608 2.2608 2.4969 2.4969 2.5926 2.5926 3.0266 3.0266 3.2709 3.2709 3.3593 3.3593 3.4227 3.4227 3.5683 3.5683 3.6103 3.6103 3.7500 3.7500 3.8790 3.8790 4.1979 4.1979 4.3051 4.3051 4.4248 4.4248 4.5129 4.5129 4.6400 4.6400 4.7056 4.7056 4.7746 4.7746 4.9863 4.9863 5.1249 5.1249 5.1639 5.1639 5.6235 5.6235 5.7097 5.7097 5.9077 5.9077 5.9801 5.9801 6.0411 6.0411 6.3059 6.3059 8.5509 8.5509 8.6454 8.6454 8.8900 8.8900 8.9820 8.9820 9.2665 9.2665 9.3284 9.3284 9.4381 9.4381 9.6920 9.6920 9.7239 9.7239 9.7571 9.7571 9.9604 9.9604 9.9757 9.9757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2715-0.2209 ( 20421 PWs) bands (ev): -20.7464 -20.7464 -20.7375 -20.7375 -20.5627 -20.5627 -20.5610 -20.5610 -8.2422 -8.2422 -8.2040 -8.2040 -7.7813 -7.7813 -7.6824 -7.6824 -7.3543 -7.3543 -7.2935 -7.2935 -7.1917 -7.1917 -7.1458 -7.1458 -5.7080 -5.7080 -5.6279 -5.6279 -5.5289 -5.5289 -5.4763 -5.4763 -5.3798 -5.3798 -5.3382 -5.3382 -5.2870 -5.2870 -5.2368 -5.2368 -5.0173 -5.0173 -4.9439 -4.9439 -4.4191 -4.4191 -4.3877 -4.3877 -4.2263 -4.2263 -4.1946 -4.1946 -1.0873 -1.0873 -0.9833 -0.9833 -0.8862 -0.8862 -0.8557 -0.8557 -0.7474 -0.7474 -0.6304 -0.6304 1.8784 1.8784 1.9418 1.9418 2.1517 2.1517 2.3316 2.3316 2.4687 2.4687 2.6531 2.6531 3.0923 3.0923 3.2158 3.2158 3.3706 3.3706 3.4335 3.4335 3.5761 3.5761 3.7019 3.7019 3.7982 3.7982 3.8779 3.8779 4.1581 4.1581 4.2683 4.2683 4.4286 4.4286 4.5128 4.5128 4.6198 4.6198 4.6713 4.6713 4.7515 4.7515 4.9500 4.9500 5.1149 5.1149 5.1545 5.1545 5.6460 5.6460 5.7430 5.7430 5.8722 5.8722 5.9074 5.9074 6.1019 6.1019 6.2836 6.2836 8.5127 8.5127 8.7278 8.7278 8.8521 8.8521 8.9158 8.9158 9.0436 9.0436 9.3797 9.3797 9.5505 9.5505 9.6695 9.6695 9.7190 9.7190 9.8111 9.8111 9.9209 9.9209 10.0051 10.0051 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5430 0.0553 ( 20412 PWs) bands (ev): -20.7455 -20.7455 -20.7381 -20.7381 -20.5626 -20.5626 -20.5609 -20.5609 -8.2679 -8.2679 -8.2318 -8.2318 -7.6764 -7.6764 -7.6346 -7.6346 -7.3872 -7.3872 -7.3241 -7.3241 -7.1805 -7.1805 -7.1320 -7.1320 -5.8244 -5.8244 -5.7448 -5.7448 -5.5547 -5.5547 -5.4940 -5.4940 -5.3742 -5.3742 -5.3096 -5.3096 -5.2810 -5.2810 -5.2294 -5.2294 -4.9968 -4.9968 -4.9200 -4.9200 -4.4029 -4.4029 -4.3454 -4.3454 -4.2899 -4.2899 -4.1853 -4.1853 -1.0992 -1.0992 -1.0180 -1.0180 -0.9537 -0.9537 -0.9315 -0.9315 -0.4940 -0.4940 -0.3871 -0.3871 1.9224 1.9224 2.2167 2.2167 2.3129 2.3129 2.3901 2.3901 2.5164 2.5164 2.7346 2.7346 3.0930 3.0930 3.1350 3.1350 3.1998 3.1998 3.4239 3.4239 3.5820 3.5820 3.7467 3.7467 3.8791 3.8791 3.9676 3.9676 4.0496 4.0496 4.1012 4.1012 4.2284 4.2284 4.2466 4.2466 4.5625 4.5625 4.6084 4.6084 4.6810 4.6810 4.9374 4.9374 5.0689 5.0689 5.2148 5.2148 5.7223 5.7223 5.7606 5.7606 5.9974 5.9974 6.0596 6.0596 6.2402 6.2402 6.2638 6.2638 8.2989 8.2989 8.3639 8.3639 8.5745 8.5745 8.6263 8.6263 8.9615 8.9615 9.0507 9.0507 9.4794 9.4794 9.6706 9.6706 9.7044 9.7044 9.8005 9.8005 10.1662 10.1662 10.2250 10.2252 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5430 0.2486 ( 20415 PWs) bands (ev): -20.7455 -20.7455 -20.7381 -20.7381 -20.5627 -20.5627 -20.5609 -20.5609 -8.2665 -8.2665 -8.2284 -8.2284 -7.7157 -7.7157 -7.6187 -7.6187 -7.3618 -7.3618 -7.3064 -7.3064 -7.1956 -7.1956 -7.1425 -7.1425 -5.7956 -5.7956 -5.7404 -5.7404 -5.5437 -5.5437 -5.4819 -5.4819 -5.4198 -5.4198 -5.3377 -5.3377 -5.2873 -5.2873 -5.2443 -5.2443 -4.9795 -4.9795 -4.9113 -4.9113 -4.3865 -4.3865 -4.3379 -4.3379 -4.2782 -4.2782 -4.2050 -4.2050 -1.1708 -1.1708 -1.0217 -1.0217 -0.9177 -0.9177 -0.8975 -0.8975 -0.4842 -0.4842 -0.3740 -0.3740 1.9479 1.9479 2.1864 2.1864 2.3308 2.3308 2.3714 2.3714 2.4954 2.4954 2.6769 2.6769 3.0699 3.0699 3.1363 3.1363 3.2767 3.2767 3.3969 3.3969 3.5785 3.5785 3.7406 3.7406 3.8503 3.8503 3.8920 3.8920 4.0584 4.0584 4.1123 4.1123 4.2159 4.2159 4.3611 4.3611 4.5444 4.5444 4.6575 4.6575 4.7405 4.7405 4.8939 4.8939 5.0657 5.0657 5.2385 5.2385 5.7233 5.7233 5.7492 5.7492 5.9176 5.9176 6.0831 6.0831 6.2285 6.2285 6.3046 6.3046 8.3234 8.3234 8.4908 8.4908 8.6235 8.6235 8.7475 8.7475 9.0472 9.0472 9.1596 9.1596 9.2967 9.2967 9.5682 9.5682 9.6452 9.6452 9.7365 9.7365 9.9336 9.9336 10.0574 10.0574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3432 ev ! total energy = -508.62443553 Ry Harris-Foulkes estimate = -508.62443553 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.92494623 Ry hartree contribution = 56.58578400 Ry xc contribution = -160.15046258 Ry ewald contribution = -400.13481072 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2P7Br.save init_run : 6.30s CPU 6.42s WALL ( 1 calls) electrons : 224.97s CPU 226.55s WALL ( 1 calls) Called by init_run: wfcinit : 5.04s CPU 5.08s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 195.99s CPU 197.33s WALL ( 12 calls) sum_band : 25.69s CPU 25.90s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 3.22s CPU 3.28s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.54s WALL ( 350 calls) cegterg : 187.08s CPU 188.27s WALL ( 168 calls) Called by sum_band: sum_band:bec : 3.81s CPU 3.80s WALL ( 168 calls) addusdens : 1.41s CPU 1.42s WALL ( 12 calls) Called by *egterg: h_psi : 113.30s CPU 114.39s WALL ( 901 calls) s_psi : 16.12s CPU 16.13s WALL ( 901 calls) g_psi : 0.12s CPU 0.16s WALL ( 719 calls) cdiaghg : 41.06s CPU 41.13s WALL ( 873 calls) cegterg:over : 8.30s CPU 8.27s WALL ( 719 calls) cegterg:upda : 6.20s CPU 6.21s WALL ( 719 calls) cegterg:last : 2.14s CPU 2.13s WALL ( 168 calls) cdiaghg:chol : 1.79s CPU 1.75s WALL ( 873 calls) cdiaghg:inve : 1.39s CPU 1.44s WALL ( 873 calls) cdiaghg:para : 3.11s CPU 3.09s WALL ( 1746 calls) Called by h_psi: h_psi:vloc : 85.02s CPU 86.11s WALL ( 901 calls) h_psi:vnl : 27.92s CPU 27.96s WALL ( 901 calls) add_vuspsi : 14.47s CPU 14.40s WALL ( 901 calls) General routines calbec : 18.10s CPU 18.24s WALL ( 1069 calls) fft : 0.30s CPU 0.28s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 96.47s CPU 97.65s WALL ( 332288 calls) interpolate : 0.14s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 59.07s CPU 60.10s WALL ( 332750 calls) PWSCF : 4m 1.25s CPU 4m 7.46s WALL This run was terminated on: 21:29: 2 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=