Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:23 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 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 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 89 73 19 9501 7041 973 Max 90 74 20 9510 7082 982 Sum 3233 2645 713 342211 254051 35211 bravais-lattice index = 14 lattice parameter (alat) = 10.6203 a.u. unit-cell volume = 5316.5630 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 10.620260 celldm(2)= 1.475089 celldm(3)= 3.008897 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 1.475089 0.000000 ) a(3) = ( 0.000000 0.000000 3.008897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.677925 -0.000000 ) b(3) = ( 0.000000 0.000000 0.332348 ) 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 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 Br 7.00 79.90400 Br( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7375445 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5044484 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7375445 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5044484 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7375445 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5044484 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7375445 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5044484 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1107826), wk = 0.0740741 k( 3) = ( 0.0000000 0.2259751 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2259751 0.1107826), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1107826), wk = 0.1481481 k( 7) = ( 0.3333333 0.2259751 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2259751 0.1107826), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 342211 G-vectors FFT dimensions: ( 54, 80, 160) Smooth grid: 254051 G-vectors FFT dimensions: ( 48, 72, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.36 Mb ( 1828, 192) NL pseudopotentials 5.80 Mb ( 914, 416) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9510) G-vector shells 0.04 Mb ( 4648) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.42 Mb ( 1828, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.44 Mb ( 416, 2, 192) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 159.99888, renormalised to 160.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.53E-04, avg # of iterations = 1.1 total cpu time spent up to now is 36.3 secs total energy = -652.81061421 Ry Harris-Foulkes estimate = -653.41518753 Ry estimated scf accuracy < 0.87453660 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.9 total cpu time spent up to now is 54.6 secs total energy = -652.55516825 Ry Harris-Foulkes estimate = -653.60960099 Ry estimated scf accuracy < 2.64278792 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 71.1 secs total energy = -653.16000932 Ry Harris-Foulkes estimate = -653.20443778 Ry estimated scf accuracy < 0.12938364 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 85.4 secs total energy = -653.17246216 Ry Harris-Foulkes estimate = -653.17942697 Ry estimated scf accuracy < 0.01508373 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 100.6 secs total energy = -653.17534721 Ry Harris-Foulkes estimate = -653.17607793 Ry estimated scf accuracy < 0.00166875 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 115.2 secs total energy = -653.17571216 Ry Harris-Foulkes estimate = -653.17579350 Ry estimated scf accuracy < 0.00017350 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 130.7 secs total energy = -653.17574934 Ry Harris-Foulkes estimate = -653.17575856 Ry estimated scf accuracy < 0.00002854 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 143.6 secs total energy = -653.17575301 Ry Harris-Foulkes estimate = -653.17575355 Ry estimated scf accuracy < 0.00000176 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 158.8 secs total energy = -653.17575337 Ry Harris-Foulkes estimate = -653.17575340 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 173.9 secs total energy = -653.17575340 Ry Harris-Foulkes estimate = -653.17575340 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-12, avg # of iterations = 2.0 total cpu time spent up to now is 188.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31711 PWs) bands (ev): -15.2798 -15.2798 -15.2582 -15.2582 -15.2213 -15.2213 -15.2022 -15.2022 -13.5461 -13.5461 -13.5079 -13.5079 -13.4341 -13.4341 -13.3981 -13.3981 -13.1142 -13.1142 -13.1028 -13.1028 -13.0946 -13.0946 -13.0831 -13.0831 -12.9563 -12.9563 -12.9293 -12.9293 -12.9264 -12.9264 -12.9153 -12.9153 -10.5554 -10.5554 -10.4819 -10.4819 -10.4641 -10.4641 -10.4559 -10.4559 -7.9578 -7.9578 -7.8781 -7.8781 -7.8133 -7.8133 -7.7851 -7.7851 -4.2047 -4.2047 -4.1641 -4.1641 -3.8815 -3.8815 -3.8469 -3.8469 -3.7732 -3.7732 -3.7616 -3.7616 -3.7092 -3.7092 -3.7044 -3.7044 -3.6525 -3.6525 -3.6471 -3.6471 -3.6002 -3.6002 -3.5994 -3.5994 -1.6369 -1.6369 -1.5886 -1.5886 -1.5570 -1.5570 -1.4847 -1.4847 -1.3743 -1.3743 -1.1922 -1.1922 -1.1848 -1.1848 -1.1221 -1.1221 -0.9599 -0.9599 -0.8194 -0.8194 -0.7830 -0.7830 -0.5985 -0.5985 -0.5116 -0.5116 -0.4753 -0.4753 -0.2769 -0.2769 -0.2595 -0.2595 -0.2092 -0.2092 -0.1943 -0.1943 -0.0967 -0.0967 -0.0720 -0.0720 -0.0027 -0.0027 0.0808 0.0808 0.1145 0.1145 0.1359 0.1359 0.1657 0.1657 0.2263 0.2263 0.2970 0.2970 0.3590 0.3590 0.4310 0.4310 0.5389 0.5389 0.5857 0.5857 0.7639 0.7639 0.9967 0.9967 1.2108 1.2108 1.3125 1.3125 1.3567 1.3567 1.6098 1.6098 1.6110 1.6110 1.7916 1.7916 1.8180 1.8180 1.8476 1.8476 1.8816 1.8816 1.8836 1.8836 2.0235 2.0235 4.3270 4.3270 4.4081 4.4081 4.7116 4.7116 4.8310 4.8310 5.5896 5.5896 5.6080 5.6080 5.6374 5.6374 5.8139 5.8139 5.8790 5.8790 5.9339 5.9339 5.9661 5.9661 6.0808 6.0808 6.2204 6.2204 6.2586 6.2586 6.6601 6.6601 6.6730 6.6730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1108 ( 31708 PWs) bands (ev): -15.2756 -15.2756 -15.2652 -15.2652 -15.2149 -15.2149 -15.2059 -15.2059 -13.5385 -13.5385 -13.5202 -13.5202 -13.4223 -13.4223 -13.4051 -13.4051 -13.1123 -13.1123 -13.1072 -13.1072 -13.0901 -13.0901 -13.0850 -13.0850 -12.9515 -12.9515 -12.9400 -12.9400 -12.9197 -12.9197 -12.9162 -12.9162 -10.5408 -10.5408 -10.5072 -10.5072 -10.4553 -10.4553 -10.4543 -10.4543 -7.9388 -7.9388 -7.8992 -7.8992 -7.8053 -7.8053 -7.7910 -7.7910 -4.1951 -4.1951 -4.1749 -4.1749 -3.8713 -3.8713 -3.8540 -3.8540 -3.7701 -3.7701 -3.7637 -3.7637 -3.7118 -3.7118 -3.7103 -3.7103 -3.6437 -3.6437 -3.6371 -3.6371 -3.6102 -3.6102 -3.6017 -3.6017 -1.6236 -1.6236 -1.5945 -1.5945 -1.5565 -1.5565 -1.5210 -1.5210 -1.3203 -1.3203 -1.2451 -1.2451 -1.1370 -1.1370 -1.1139 -1.1139 -0.9376 -0.9376 -0.8423 -0.8423 -0.7789 -0.7789 -0.7363 -0.7363 -0.4671 -0.4671 -0.4571 -0.4571 -0.2686 -0.2686 -0.2632 -0.2632 -0.1752 -0.1752 -0.1663 -0.1663 -0.1280 -0.1280 -0.0578 -0.0578 -0.0074 -0.0074 0.0552 0.0552 0.1354 0.1354 0.1579 0.1579 0.1644 0.1644 0.1930 0.1930 0.3332 0.3332 0.3578 0.3578 0.4355 0.4355 0.4701 0.4701 0.6680 0.6680 0.7394 0.7394 1.0463 1.0463 1.1742 1.1742 1.3253 1.3253 1.3688 1.3688 1.5911 1.5911 1.5979 1.5979 1.7771 1.7771 1.7963 1.7963 1.8365 1.8365 1.8574 1.8574 1.9381 1.9381 1.9956 1.9956 4.4355 4.4355 4.5000 4.5000 4.6277 4.6277 4.7079 4.7079 5.5915 5.5915 5.6395 5.6395 5.7371 5.7371 5.7991 5.7991 5.8840 5.8840 5.9064 5.9064 6.0059 6.0059 6.0574 6.0574 6.1707 6.1707 6.1980 6.1980 6.6646 6.6646 6.6719 6.6719 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2260-0.0000 ( 31687 PWs) bands (ev): -15.2597 -15.2597 -15.2475 -15.2475 -15.2290 -15.2290 -15.2208 -15.2208 -13.5142 -13.5142 -13.4852 -13.4852 -13.4470 -13.4470 -13.4391 -13.4391 -13.1240 -13.1240 -13.1196 -13.1196 -13.1097 -13.1097 -13.1089 -13.1089 -12.9311 -12.9311 -12.9236 -12.9236 -12.9232 -12.9232 -12.9153 -12.9153 -10.5068 -10.5068 -10.4575 -10.4575 -10.4552 -10.4552 -10.4460 -10.4460 -7.9502 -7.9502 -7.8827 -7.8827 -7.8784 -7.8784 -7.8369 -7.8369 -4.1542 -4.1542 -4.1170 -4.1170 -4.0170 -4.0170 -3.9858 -3.9858 -3.7198 -3.7198 -3.6968 -3.6968 -3.6880 -3.6880 -3.6823 -3.6823 -3.6287 -3.6287 -3.6127 -3.6127 -3.6032 -3.6032 -3.5972 -3.5972 -1.5525 -1.5525 -1.5087 -1.5087 -1.4906 -1.4906 -1.4627 -1.4627 -1.2823 -1.2823 -1.2608 -1.2608 -1.2344 -1.2344 -0.9901 -0.9901 -0.9363 -0.9363 -0.8251 -0.8251 -0.7101 -0.7101 -0.6775 -0.6775 -0.4451 -0.4451 -0.3963 -0.3963 -0.3318 -0.3318 -0.3049 -0.3049 -0.2137 -0.2137 -0.1943 -0.1943 -0.1359 -0.1359 -0.1332 -0.1332 -0.0955 -0.0955 -0.0525 -0.0525 0.0074 0.0074 0.0693 0.0693 0.1652 0.1652 0.2492 0.2492 0.3230 0.3230 0.3930 0.3930 0.4299 0.4299 0.5516 0.5516 0.5805 0.5805 0.6196 0.6196 1.0603 1.0603 1.1805 1.1805 1.2896 1.2896 1.4576 1.4576 1.5217 1.5217 1.6515 1.6515 1.7337 1.7337 1.7823 1.7823 1.8209 1.8209 1.8744 1.8744 1.9095 1.9095 1.9469 1.9469 4.3705 4.3705 4.4001 4.4001 4.7207 4.7207 4.8023 4.8023 5.5360 5.5360 5.5422 5.5422 5.7581 5.7581 5.8209 5.8209 5.8640 5.8640 5.8963 5.8963 5.9291 5.9291 5.9442 5.9442 6.2948 6.2948 6.3977 6.3977 6.5351 6.5351 6.6378 6.6378 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2260 0.1108 ( 31697 PWs) bands (ev): -15.2572 -15.2572 -15.2514 -15.2514 -15.2261 -15.2261 -15.2223 -15.2223 -13.5081 -13.5081 -13.4940 -13.4940 -13.4434 -13.4434 -13.4399 -13.4399 -13.1229 -13.1229 -13.1207 -13.1207 -13.1095 -13.1095 -13.1091 -13.1091 -12.9303 -12.9303 -12.9276 -12.9276 -12.9191 -12.9191 -12.9163 -12.9163 -10.4958 -10.4958 -10.4715 -10.4715 -10.4529 -10.4529 -10.4456 -10.4456 -7.9338 -7.9338 -7.9002 -7.9002 -7.8675 -7.8675 -7.8467 -7.8467 -4.1452 -4.1452 -4.1266 -4.1266 -4.0087 -4.0087 -3.9932 -3.9932 -3.7133 -3.7133 -3.6984 -3.6984 -3.6919 -3.6919 -3.6843 -3.6843 -3.6252 -3.6252 -3.6136 -3.6136 -3.6035 -3.6035 -3.5981 -3.5981 -1.5436 -1.5436 -1.5217 -1.5217 -1.4793 -1.4793 -1.4581 -1.4581 -1.2956 -1.2956 -1.2839 -1.2839 -1.1760 -1.1760 -1.0517 -1.0517 -0.9151 -0.9151 -0.8485 -0.8485 -0.7057 -0.7057 -0.6741 -0.6741 -0.4313 -0.4313 -0.4092 -0.4092 -0.3452 -0.3452 -0.2976 -0.2976 -0.1917 -0.1917 -0.1578 -0.1578 -0.1480 -0.1480 -0.1198 -0.1198 -0.0979 -0.0979 -0.0423 -0.0423 -0.0328 -0.0328 0.0268 0.0268 0.1880 0.1880 0.2907 0.2907 0.3117 0.3117 0.3906 0.3906 0.4292 0.4292 0.5460 0.5460 0.5804 0.5804 0.6262 0.6262 1.0988 1.0988 1.2024 1.2024 1.2698 1.2698 1.4325 1.4325 1.5341 1.5341 1.6282 1.6282 1.7019 1.7019 1.7730 1.7730 1.8403 1.8403 1.8887 1.8887 1.9025 1.9025 1.9283 1.9283 4.4609 4.4609 4.4926 4.4926 4.6345 4.6345 4.6917 4.6917 5.5802 5.5802 5.6590 5.6590 5.7017 5.7017 5.7993 5.7993 5.8540 5.8540 5.8880 5.8880 5.9224 5.9224 5.9476 5.9476 6.2949 6.2949 6.3481 6.3481 6.5557 6.5557 6.6077 6.6077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 31746 PWs) bands (ev): -15.2301 -15.2301 -15.2140 -15.2140 -15.1769 -15.1769 -15.1605 -15.1605 -13.6039 -13.6039 -13.5861 -13.5861 -13.4884 -13.4884 -13.4657 -13.4657 -13.1071 -13.1071 -13.1010 -13.1010 -13.0878 -13.0878 -13.0816 -13.0816 -12.9716 -12.9716 -12.9532 -12.9532 -12.9433 -12.9433 -12.9215 -12.9215 -10.5331 -10.5331 -10.4909 -10.4909 -10.4696 -10.4696 -10.4580 -10.4580 -7.9203 -7.9203 -7.8295 -7.8295 -7.7590 -7.7590 -7.7132 -7.7132 -4.2539 -4.2539 -4.2368 -4.2368 -3.9266 -3.9266 -3.9036 -3.9036 -3.8967 -3.8967 -3.8771 -3.8771 -3.8337 -3.8337 -3.7860 -3.7860 -3.7457 -3.7457 -3.7126 -3.7126 -3.6600 -3.6600 -3.6079 -3.6079 -1.4463 -1.4463 -1.4439 -1.4439 -1.3885 -1.3885 -1.3498 -1.3498 -1.1998 -1.1998 -1.1853 -1.1853 -1.0144 -1.0144 -0.9156 -0.9156 -0.8795 -0.8795 -0.8234 -0.8234 -0.7590 -0.7590 -0.6559 -0.6559 -0.5486 -0.5486 -0.5012 -0.5012 -0.3455 -0.3455 -0.2843 -0.2843 -0.2645 -0.2645 -0.2431 -0.2431 -0.2128 -0.2128 -0.1730 -0.1730 -0.1613 -0.1613 0.0896 0.0896 0.2077 0.2077 0.2358 0.2358 0.3194 0.3194 0.3497 0.3497 0.4443 0.4443 0.4824 0.4824 0.5008 0.5008 0.5477 0.5477 0.6630 0.6630 0.7319 0.7319 1.0512 1.0512 1.1690 1.1690 1.3037 1.3037 1.4000 1.4000 1.6034 1.6034 1.6396 1.6396 1.6642 1.6642 1.7770 1.7770 1.7928 1.7928 1.8328 1.8328 1.8505 1.8505 1.9205 1.9205 4.2352 4.2352 4.3134 4.3134 4.6770 4.6770 4.7469 4.7469 5.5257 5.5257 5.6330 5.6330 5.6518 5.6518 5.6842 5.6842 5.8897 5.8897 5.9091 5.9091 5.9474 5.9474 5.9572 5.9572 6.2324 6.2324 6.2647 6.2647 6.6056 6.6056 6.6627 6.6627 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1108 ( 31753 PWs) bands (ev): -15.2269 -15.2269 -15.2191 -15.2191 -15.1717 -15.1717 -15.1638 -15.1638 -13.6000 -13.6000 -13.5912 -13.5912 -13.4821 -13.4821 -13.4708 -13.4708 -13.1059 -13.1059 -13.1030 -13.1030 -13.0858 -13.0858 -13.0829 -13.0829 -12.9688 -12.9688 -12.9611 -12.9611 -12.9345 -12.9345 -12.9251 -12.9251 -10.5241 -10.5241 -10.5039 -10.5039 -10.4645 -10.4645 -10.4592 -10.4592 -7.9005 -7.9005 -7.8567 -7.8567 -7.7433 -7.7433 -7.7218 -7.7218 -4.2481 -4.2481 -4.2395 -4.2395 -3.9217 -3.9217 -3.9103 -3.9103 -3.8930 -3.8930 -3.8818 -3.8818 -3.8171 -3.8171 -3.7943 -3.7943 -3.7406 -3.7406 -3.7174 -3.7174 -3.6540 -3.6540 -3.6237 -3.6237 -1.4494 -1.4494 -1.4474 -1.4474 -1.3789 -1.3789 -1.3590 -1.3590 -1.1971 -1.1971 -1.1882 -1.1882 -0.9898 -0.9898 -0.9370 -0.9370 -0.8683 -0.8683 -0.8339 -0.8339 -0.7310 -0.7310 -0.6797 -0.6797 -0.5334 -0.5334 -0.5086 -0.5086 -0.3312 -0.3312 -0.2996 -0.2996 -0.2694 -0.2694 -0.2567 -0.2567 -0.2092 -0.2092 -0.1934 -0.1934 -0.0962 -0.0962 0.0101 0.0101 0.2419 0.2419 0.2729 0.2729 0.2882 0.2882 0.3302 0.3302 0.4232 0.4232 0.4612 0.4612 0.5609 0.5609 0.5804 0.5804 0.6521 0.6521 0.6952 0.6952 1.1218 1.1218 1.2108 1.2108 1.2825 1.2825 1.3564 1.3564 1.6059 1.6059 1.6359 1.6359 1.6717 1.6717 1.7381 1.7381 1.7892 1.7892 1.8102 1.8102 1.8739 1.8739 1.9066 1.9066 4.3459 4.3459 4.4090 4.4090 4.5769 4.5769 4.6339 4.6339 5.5455 5.5455 5.5963 5.5963 5.6834 5.6834 5.7024 5.7024 5.8973 5.8973 5.9087 5.9087 5.9447 5.9447 5.9515 5.9515 6.2389 6.2389 6.2549 6.2549 6.6178 6.6178 6.6463 6.6463 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2260-0.0000 ( 31757 PWs) bands (ev): -15.2122 -15.2122 -15.2036 -15.2036 -15.1850 -15.1850 -15.1773 -15.1773 -13.5705 -13.5705 -13.5586 -13.5586 -13.5085 -13.5085 -13.5000 -13.5000 -13.1138 -13.1138 -13.1125 -13.1125 -13.1052 -13.1052 -13.1007 -13.1007 -12.9551 -12.9551 -12.9453 -12.9453 -12.9385 -12.9385 -12.9308 -12.9308 -10.4980 -10.4980 -10.4716 -10.4716 -10.4565 -10.4565 -10.4551 -10.4551 -7.8953 -7.8953 -7.8413 -7.8413 -7.7951 -7.7951 -7.7802 -7.7802 -4.1907 -4.1907 -4.1746 -4.1746 -4.0462 -4.0462 -4.0270 -4.0270 -3.7996 -3.7996 -3.7809 -3.7809 -3.7697 -3.7697 -3.7535 -3.7535 -3.7171 -3.7171 -3.6955 -3.6955 -3.6473 -3.6473 -3.6360 -3.6360 -1.4604 -1.4604 -1.4449 -1.4449 -1.3845 -1.3845 -1.3582 -1.3582 -1.2204 -1.2204 -1.1931 -1.1931 -1.0867 -1.0867 -1.0145 -1.0145 -0.9250 -0.9250 -0.8529 -0.8529 -0.8027 -0.8027 -0.7300 -0.7300 -0.4847 -0.4847 -0.4526 -0.4526 -0.3872 -0.3872 -0.3284 -0.3284 -0.2911 -0.2911 -0.2490 -0.2490 -0.2312 -0.2312 -0.1700 -0.1700 -0.0816 -0.0816 0.0073 0.0073 0.0475 0.0475 0.1631 0.1631 0.3000 0.3000 0.3178 0.3178 0.3820 0.3820 0.5138 0.5138 0.5353 0.5353 0.6282 0.6282 0.7105 0.7105 0.7318 0.7318 1.0492 1.0492 1.1391 1.1391 1.3915 1.3915 1.4643 1.4643 1.5625 1.5625 1.6495 1.6495 1.7689 1.7689 1.8117 1.8117 1.8481 1.8481 1.8918 1.8918 1.9540 1.9540 1.9872 1.9872 4.3650 4.3650 4.4033 4.4033 4.7734 4.7734 4.8116 4.8116 5.5255 5.5255 5.5634 5.5634 5.6690 5.6690 5.6820 5.6820 5.7374 5.7374 5.7494 5.7494 5.8253 5.8253 5.8532 5.8532 6.3448 6.3448 6.3736 6.3736 6.5260 6.5260 6.5671 6.5671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2260 0.1108 ( 31752 PWs) bands (ev): -15.2104 -15.2104 -15.2063 -15.2063 -15.1825 -15.1825 -15.1788 -15.1788 -13.5678 -13.5678 -13.5619 -13.5619 -13.5060 -13.5060 -13.5018 -13.5018 -13.1136 -13.1136 -13.1130 -13.1130 -13.1039 -13.1039 -13.1017 -13.1017 -12.9534 -12.9534 -12.9490 -12.9490 -12.9354 -12.9354 -12.9320 -12.9320 -10.4908 -10.4908 -10.4764 -10.4764 -10.4591 -10.4591 -10.4550 -10.4550 -7.8800 -7.8800 -7.8512 -7.8512 -7.7956 -7.7956 -7.7853 -7.7853 -4.1844 -4.1844 -4.1759 -4.1759 -4.0421 -4.0421 -4.0324 -4.0324 -3.7965 -3.7965 -3.7864 -3.7864 -3.7606 -3.7606 -3.7535 -3.7535 -3.7093 -3.7093 -3.6963 -3.6963 -3.6556 -3.6556 -3.6462 -3.6462 -1.4614 -1.4614 -1.4527 -1.4527 -1.3779 -1.3779 -1.3628 -1.3628 -1.2159 -1.2159 -1.1923 -1.1923 -1.0730 -1.0730 -1.0284 -1.0284 -0.9036 -0.9036 -0.8606 -0.8606 -0.7945 -0.7945 -0.7488 -0.7488 -0.4787 -0.4787 -0.4602 -0.4602 -0.3701 -0.3701 -0.3389 -0.3389 -0.2864 -0.2864 -0.2596 -0.2596 -0.2295 -0.2295 -0.1902 -0.1902 -0.0489 -0.0489 -0.0088 -0.0088 0.0694 0.0694 0.1233 0.1233 0.2801 0.2801 0.3361 0.3361 0.4019 0.4019 0.4741 0.4741 0.5779 0.5779 0.6656 0.6656 0.6839 0.6839 0.7209 0.7209 1.0994 1.0994 1.1719 1.1719 1.3380 1.3380 1.4010 1.4010 1.5976 1.5976 1.6382 1.6382 1.7697 1.7697 1.8151 1.8151 1.8732 1.8732 1.8971 1.8971 1.9358 1.9358 1.9640 1.9640 4.4650 4.4650 4.4985 4.4985 4.6719 4.6719 4.7058 4.7058 5.5517 5.5517 5.5876 5.5876 5.6343 5.6343 5.6616 5.6616 5.7700 5.7700 5.7771 5.7771 5.8173 5.8173 5.8382 5.8382 6.3483 6.3483 6.3644 6.3644 6.5330 6.5330 6.5548 6.5548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.5738 ev ! total energy = -653.17575340 Ry Harris-Foulkes estimate = -653.17575340 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.66832455 Ry hartree contribution = 119.43515319 Ry xc contribution = -191.42701315 Ry ewald contribution = -458.51556890 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PBr5.save init_run : 8.77s CPU 5.71s WALL ( 1 calls) electrons : 252.04s CPU 181.42s WALL ( 1 calls) Called by init_run: wfcinit : 6.96s CPU 4.50s WALL ( 1 calls) potinit : 0.26s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 194.20s CPU 150.11s WALL ( 12 calls) sum_band : 50.80s CPU 26.97s WALL ( 12 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.36s CPU 0.19s WALL ( 12 calls) newd : 6.38s CPU 4.01s WALL ( 12 calls) mix_rho : 0.41s CPU 0.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.62s CPU 0.85s WALL ( 200 calls) cegterg : 180.24s CPU 142.76s WALL ( 96 calls) Called by sum_band: sum_band:bec : 2.71s CPU 1.35s WALL ( 96 calls) addusdens : 4.98s CPU 3.37s WALL ( 12 calls) Called by *egterg: h_psi : 119.03s CPU 82.59s WALL ( 304 calls) s_psi : 12.33s CPU 12.28s WALL ( 304 calls) g_psi : 0.50s CPU 0.51s WALL ( 200 calls) cdiaghg : 14.86s CPU 15.15s WALL ( 288 calls) cegterg:over : 11.64s CPU 11.65s WALL ( 200 calls) cegterg:upda : 10.36s CPU 10.37s WALL ( 200 calls) cegterg:last : 4.38s CPU 4.40s WALL ( 96 calls) cdiaghg:chol : 0.97s CPU 0.99s WALL ( 288 calls) cdiaghg:inve : 0.71s CPU 0.72s WALL ( 288 calls) cdiaghg:para : 1.31s CPU 1.38s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 93.96s CPU 58.05s WALL ( 304 calls) h_psi:vnl : 23.71s CPU 23.45s WALL ( 304 calls) add_vuspsi : 11.71s CPU 11.78s WALL ( 304 calls) General routines calbec : 25.78s CPU 18.68s WALL ( 400 calls) fft : 1.31s CPU 0.69s WALL ( 366 calls) ffts : 0.18s CPU 0.10s WALL ( 96 calls) fftw : 110.32s CPU 64.92s WALL ( 225736 calls) interpolate : 0.44s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 39.84s CPU 27.44s WALL ( 226198 calls) PWSCF : 4m28.83s CPU 3m20.16s WALL This run was terminated on: 0:28:43 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=