Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:30 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 75 46 12 5379 2594 362 Max 77 47 13 5382 2622 371 Sum 5409 3341 891 387295 187853 26225 bravais-lattice index = 14 lattice parameter (alat) = 11.7012 a.u. unit-cell volume = 3931.3239 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.701183 celldm(2)= 1.528908 celldm(3)= 1.604974 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 1.528908 0.000000 ) a(3) = ( 0.000000 0.000000 1.604974 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.654061 -0.000000 ) b(3) = ( 0.000000 0.000000 0.623063 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 O 6.00 15.99940 O( 1.00) 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8024871 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7644541 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8024871 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7644541 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8024871 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7644541 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8024871 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7644541 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 12 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 0.2076877), wk = 0.0444444 k( 3) = ( 0.0000000 0.2180205 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2180205 0.2076877), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2076877), wk = 0.0888889 k( 7) = ( 0.2000000 0.2180205 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2180205 0.2076877), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2076877), wk = 0.0888889 k( 11) = ( 0.4000000 0.2180205 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2180205 0.2076877), wk = 0.1777778 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 = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 387295 G-vectors FFT dimensions: ( 72, 108, 108) Smooth grid: 187853 G-vectors FFT dimensions: ( 54, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 672, 154) NL pseudopotentials 1.85 Mb ( 336, 360) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5379) G-vector shells 0.02 Mb ( 2661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.32 Mb ( 672, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 127.99907, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 30.0 secs total energy = -543.00601761 Ry Harris-Foulkes estimate = -544.96043543 Ry estimated scf accuracy < 2.55377616 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 4.0 total cpu time spent up to now is 50.6 secs total energy = -542.43709489 Ry Harris-Foulkes estimate = -545.79843864 Ry estimated scf accuracy < 8.74375945 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 3.7 total cpu time spent up to now is 71.1 secs total energy = -544.24889934 Ry Harris-Foulkes estimate = -544.31435931 Ry estimated scf accuracy < 0.18656308 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.1 total cpu time spent up to now is 84.4 secs total energy = -544.25512590 Ry Harris-Foulkes estimate = -544.26731168 Ry estimated scf accuracy < 0.03088695 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 4.9 total cpu time spent up to now is 106.2 secs total energy = -544.26764630 Ry Harris-Foulkes estimate = -544.26852838 Ry estimated scf accuracy < 0.00345965 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 5.2 total cpu time spent up to now is 125.0 secs total energy = -544.26752853 Ry Harris-Foulkes estimate = -544.26827133 Ry estimated scf accuracy < 0.00211112 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.2 total cpu time spent up to now is 138.2 secs total energy = -544.26762313 Ry Harris-Foulkes estimate = -544.26772311 Ry estimated scf accuracy < 0.00023895 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.8 total cpu time spent up to now is 159.0 secs total energy = -544.26776567 Ry Harris-Foulkes estimate = -544.26778607 Ry estimated scf accuracy < 0.00007713 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 171.7 secs total energy = -544.26776287 Ry Harris-Foulkes estimate = -544.26776933 Ry estimated scf accuracy < 0.00002315 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 189.0 secs total energy = -544.26776928 Ry Harris-Foulkes estimate = -544.26776940 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 209.0 secs total energy = -544.26776937 Ry Harris-Foulkes estimate = -544.26776941 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 3.3 total cpu time spent up to now is 227.6 secs total energy = -544.26776939 Ry Harris-Foulkes estimate = -544.26776940 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 240.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23445 PWs) bands (ev): -17.9503 -17.9503 -17.9361 -17.9361 -17.9264 -17.9264 -17.9151 -17.9151 -14.2598 -14.2598 -14.2479 -14.2479 -14.2306 -14.2306 -14.1672 -14.1672 -13.3234 -13.3234 -13.2647 -13.2647 -13.1885 -13.1885 -13.1599 -13.1599 -13.0993 -13.0993 -13.0582 -13.0582 -13.0425 -13.0425 -13.0229 -13.0229 -7.4994 -7.4994 -7.2198 -7.2198 -7.1603 -7.1603 -7.1015 -7.1015 -4.2492 -4.2492 -4.1339 -4.1339 -4.0467 -4.0467 -3.9493 -3.9493 -3.8599 -3.8599 -3.8378 -3.8378 -3.7157 -3.7157 -3.6487 -3.6487 -3.1074 -3.1074 -3.0116 -3.0116 -2.8931 -2.8931 -2.8610 -2.8610 -1.5243 -1.5243 -1.4787 -1.4787 -1.4302 -1.4302 -1.2717 -1.2717 -1.2439 -1.2439 -1.2222 -1.2222 -1.1230 -1.1230 -1.0992 -1.0992 -0.9785 -0.9785 -0.9229 -0.9229 -0.7093 -0.7093 -0.7068 -0.7068 -0.5562 -0.5562 -0.4454 -0.4454 -0.3985 -0.3985 -0.3222 -0.3222 -0.2888 -0.2888 -0.2629 -0.2629 -0.1758 -0.1758 -0.0127 -0.0127 0.0233 0.0233 0.0394 0.0394 0.1011 0.1011 0.1651 0.1651 0.2559 0.2559 0.2564 0.2564 0.4325 0.4325 0.4901 0.4901 0.5772 0.5772 0.5988 0.5988 0.6532 0.6532 0.7064 0.7064 4.1945 4.1945 4.5882 4.5882 4.6965 4.6965 5.0904 5.0904 6.1856 6.1856 6.4302 6.4302 6.4375 6.4375 6.5649 6.5649 6.7059 6.7059 6.7304 6.7304 6.8357 6.8357 7.0156 7.0156 7.1146 7.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2077 ( 23454 PWs) bands (ev): -17.9468 -17.9468 -17.9397 -17.9397 -17.9236 -17.9236 -17.9179 -17.9179 -14.2526 -14.2526 -14.2380 -14.2380 -14.2302 -14.2302 -14.1901 -14.1901 -13.2799 -13.2799 -13.2516 -13.2516 -13.2165 -13.2165 -13.1985 -13.1985 -13.0758 -13.0758 -13.0504 -13.0504 -13.0496 -13.0496 -13.0319 -13.0319 -7.4326 -7.4326 -7.2929 -7.2929 -7.1486 -7.1486 -7.1194 -7.1194 -4.1266 -4.1266 -4.0654 -4.0654 -3.9927 -3.9927 -3.9649 -3.9649 -3.9239 -3.9239 -3.8493 -3.8493 -3.8113 -3.8113 -3.7872 -3.7872 -3.0643 -3.0643 -3.0227 -3.0227 -2.8768 -2.8768 -2.8623 -2.8623 -1.4768 -1.4768 -1.4545 -1.4545 -1.3844 -1.3844 -1.3037 -1.3037 -1.2269 -1.2269 -1.1439 -1.1439 -1.1159 -1.1159 -1.0625 -1.0625 -0.9825 -0.9825 -0.8593 -0.8593 -0.7571 -0.7571 -0.6936 -0.6936 -0.6313 -0.6313 -0.4758 -0.4758 -0.4187 -0.4187 -0.3303 -0.3303 -0.2725 -0.2725 -0.2290 -0.2290 -0.1541 -0.1541 -0.1004 -0.1004 -0.0333 -0.0333 0.0792 0.0792 0.1412 0.1412 0.1695 0.1695 0.2944 0.2944 0.3228 0.3228 0.3974 0.3974 0.4590 0.4590 0.5031 0.5031 0.5291 0.5291 0.6165 0.6165 0.6642 0.6642 4.4114 4.4114 4.6569 4.6569 4.7170 4.7170 4.9694 4.9694 6.2971 6.2971 6.4270 6.4270 6.4559 6.4559 6.4885 6.4885 6.7494 6.7494 6.8226 6.8226 6.8756 6.8756 6.9044 6.9044 7.0742 7.0742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180-0.0000 ( 23450 PWs) bands (ev): -17.9444 -17.9444 -17.9325 -17.9325 -17.9309 -17.9309 -17.9204 -17.9204 -14.2593 -14.2593 -14.2525 -14.2525 -14.2121 -14.2121 -14.1813 -14.1813 -13.3113 -13.3113 -13.2830 -13.2830 -13.1777 -13.1777 -13.1645 -13.1645 -13.0895 -13.0895 -13.0690 -13.0690 -13.0375 -13.0375 -13.0277 -13.0277 -7.4311 -7.4311 -7.2733 -7.2733 -7.1771 -7.1771 -7.1064 -7.1064 -4.2216 -4.2216 -4.1625 -4.1625 -4.0233 -4.0233 -3.9756 -3.9756 -3.8222 -3.8222 -3.8106 -3.8106 -3.6933 -3.6933 -3.6610 -3.6610 -3.0980 -3.0980 -3.0246 -3.0246 -2.9905 -2.9905 -2.9491 -2.9491 -1.4634 -1.4634 -1.4423 -1.4423 -1.3460 -1.3460 -1.2997 -1.2997 -1.2441 -1.2441 -1.0748 -1.0748 -1.0667 -1.0667 -1.0585 -1.0585 -1.0067 -1.0067 -0.9190 -0.9190 -0.7504 -0.7504 -0.6868 -0.6868 -0.5154 -0.5154 -0.4561 -0.4561 -0.4014 -0.4014 -0.3810 -0.3810 -0.3414 -0.3414 -0.2759 -0.2759 -0.1880 -0.1880 -0.1204 -0.1204 -0.0888 -0.0888 0.0066 0.0066 0.1832 0.1832 0.2193 0.2193 0.2636 0.2636 0.3742 0.3742 0.4154 0.4154 0.4582 0.4582 0.4836 0.4836 0.5861 0.5861 0.6481 0.6481 0.6867 0.6867 4.3040 4.3040 4.4926 4.4926 4.7851 4.7851 4.9809 4.9809 6.1748 6.1748 6.2792 6.2792 6.5284 6.5284 6.6019 6.6019 6.6769 6.6769 6.7114 6.7114 6.9011 6.9011 6.9934 6.9934 7.1950 7.1951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180 0.2077 ( 23475 PWs) bands (ev): -17.9410 -17.9410 -17.9343 -17.9343 -17.9294 -17.9294 -17.9234 -17.9234 -14.2482 -14.2482 -14.2365 -14.2365 -14.2246 -14.2246 -14.2011 -14.2011 -13.2739 -13.2739 -13.2603 -13.2603 -13.2100 -13.2100 -13.2015 -13.2015 -13.0698 -13.0698 -13.0567 -13.0567 -13.0461 -13.0461 -13.0368 -13.0368 -7.3709 -7.3709 -7.2441 -7.2441 -7.2348 -7.2348 -7.1516 -7.1516 -4.1089 -4.1089 -4.0757 -4.0757 -3.9908 -3.9908 -3.9638 -3.9638 -3.8834 -3.8834 -3.8392 -3.8392 -3.8070 -3.8070 -3.7823 -3.7823 -3.0627 -3.0627 -3.0310 -3.0310 -2.9693 -2.9693 -2.9510 -2.9510 -1.4306 -1.4306 -1.3521 -1.3521 -1.3186 -1.3186 -1.2253 -1.2253 -1.1727 -1.1727 -1.1308 -1.1308 -1.0789 -1.0789 -1.0287 -1.0287 -0.9746 -0.9746 -0.9426 -0.9426 -0.8175 -0.8175 -0.7057 -0.7057 -0.5879 -0.5879 -0.5098 -0.5098 -0.4403 -0.4403 -0.3814 -0.3814 -0.2587 -0.2587 -0.2323 -0.2323 -0.2191 -0.2191 -0.1184 -0.1184 -0.0748 -0.0748 0.0559 0.0559 0.1565 0.1565 0.2065 0.2065 0.3083 0.3083 0.3807 0.3807 0.4166 0.4166 0.4566 0.4566 0.4793 0.4793 0.5201 0.5201 0.5671 0.5671 0.6041 0.6041 4.4811 4.4811 4.6304 4.6304 4.7234 4.7234 4.8777 4.8777 6.3278 6.3278 6.4083 6.4083 6.5092 6.5092 6.5395 6.5395 6.7080 6.7080 6.7513 6.7513 6.8612 6.8612 6.8873 6.8873 7.2321 7.2321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23428 PWs) bands (ev): -17.9465 -17.9465 -17.9349 -17.9349 -17.9270 -17.9270 -17.9179 -17.9179 -14.2479 -14.2479 -14.2464 -14.2464 -14.2120 -14.2120 -14.1722 -14.1722 -13.3095 -13.3095 -13.2553 -13.2553 -13.1994 -13.1994 -13.1714 -13.1714 -13.1126 -13.1126 -13.0841 -13.0841 -13.0453 -13.0453 -13.0346 -13.0346 -7.4385 -7.4385 -7.2657 -7.2657 -7.1169 -7.1169 -7.1004 -7.1004 -4.2468 -4.2468 -4.0973 -4.0973 -4.0566 -4.0566 -3.9978 -3.9978 -3.8480 -3.8480 -3.8089 -3.8089 -3.7997 -3.7997 -3.6983 -3.6983 -3.1645 -3.1645 -3.0940 -3.0940 -2.8402 -2.8402 -2.8191 -2.8191 -1.4898 -1.4898 -1.4554 -1.4554 -1.3682 -1.3682 -1.2817 -1.2817 -1.2030 -1.2030 -1.1606 -1.1606 -1.1156 -1.1156 -1.0338 -1.0338 -0.9394 -0.9394 -0.8993 -0.8993 -0.6821 -0.6821 -0.6580 -0.6580 -0.5812 -0.5812 -0.4678 -0.4678 -0.4102 -0.4102 -0.3920 -0.3920 -0.3057 -0.3057 -0.2703 -0.2703 -0.2264 -0.2264 -0.0735 -0.0735 -0.0579 -0.0579 -0.0325 -0.0325 0.1390 0.1390 0.2323 0.2323 0.3020 0.3020 0.3191 0.3191 0.4291 0.4291 0.4721 0.4721 0.5300 0.5300 0.5981 0.5981 0.6582 0.6582 0.7726 0.7726 4.3654 4.3654 4.4360 4.4360 4.7351 4.7351 4.9696 4.9696 6.1250 6.1250 6.3691 6.3691 6.5479 6.5479 6.6264 6.6264 6.7244 6.7244 6.8006 6.8006 6.8336 6.8336 6.8609 6.8609 7.0566 7.0566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2077 ( 23481 PWs) bands (ev): -17.9436 -17.9436 -17.9378 -17.9378 -17.9247 -17.9247 -17.9202 -17.9202 -14.2415 -14.2415 -14.2395 -14.2395 -14.2118 -14.2118 -14.1893 -14.1893 -13.2783 -13.2783 -13.2441 -13.2441 -13.2188 -13.2188 -13.2121 -13.2121 -13.0848 -13.0848 -13.0747 -13.0747 -13.0509 -13.0509 -13.0445 -13.0445 -7.3894 -7.3894 -7.2986 -7.2986 -7.1251 -7.1251 -7.1213 -7.1213 -4.1851 -4.1851 -4.0671 -4.0671 -4.0372 -4.0372 -3.9763 -3.9763 -3.9116 -3.9116 -3.8451 -3.8451 -3.7978 -3.7978 -3.7447 -3.7447 -3.1501 -3.1501 -3.1098 -3.1098 -2.8349 -2.8349 -2.8211 -2.8211 -1.4363 -1.4363 -1.4021 -1.4021 -1.3624 -1.3624 -1.2681 -1.2681 -1.2190 -1.2190 -1.1385 -1.1385 -1.1025 -1.1025 -1.0161 -1.0161 -0.9479 -0.9479 -0.8598 -0.8598 -0.7444 -0.7444 -0.6811 -0.6811 -0.6296 -0.6296 -0.5504 -0.5504 -0.4434 -0.4434 -0.3983 -0.3983 -0.2916 -0.2916 -0.2459 -0.2459 -0.1589 -0.1589 -0.0840 -0.0840 -0.0262 -0.0262 0.0288 0.0288 0.1629 0.1629 0.2492 0.2492 0.2896 0.2896 0.3395 0.3395 0.3862 0.3862 0.4235 0.4235 0.5205 0.5205 0.5780 0.5780 0.6351 0.6351 0.6861 0.6861 4.4743 4.4743 4.5202 4.5202 4.7736 4.7736 4.9141 4.9141 6.2255 6.2255 6.4181 6.4181 6.4547 6.4547 6.4951 6.4951 6.6550 6.6550 6.6740 6.6740 6.9368 6.9368 7.0066 7.0066 7.1299 7.1303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180-0.0000 ( 23489 PWs) bands (ev): -17.9416 -17.9416 -17.9319 -17.9319 -17.9306 -17.9306 -17.9222 -17.9222 -14.2478 -14.2478 -14.2432 -14.2432 -14.2045 -14.2045 -14.1834 -14.1834 -13.2986 -13.2986 -13.2728 -13.2728 -13.1886 -13.1886 -13.1758 -13.1758 -13.1038 -13.1038 -13.0888 -13.0888 -13.0448 -13.0448 -13.0387 -13.0387 -7.3824 -7.3824 -7.2753 -7.2753 -7.1604 -7.1604 -7.1129 -7.1129 -4.2128 -4.2128 -4.1343 -4.1343 -4.0495 -4.0495 -4.0126 -4.0126 -3.8236 -3.8236 -3.8009 -3.8009 -3.7651 -3.7651 -3.7179 -3.7179 -3.1064 -3.1064 -3.0687 -3.0687 -2.9318 -2.9318 -2.9070 -2.9070 -1.4411 -1.4411 -1.4025 -1.4025 -1.3328 -1.3328 -1.2345 -1.2345 -1.2090 -1.2090 -1.1187 -1.1187 -1.0577 -1.0577 -1.0306 -1.0306 -1.0060 -1.0060 -0.8761 -0.8761 -0.7623 -0.7623 -0.7063 -0.7063 -0.5451 -0.5451 -0.5175 -0.5175 -0.4455 -0.4455 -0.3620 -0.3620 -0.3340 -0.3340 -0.2216 -0.2216 -0.1996 -0.1996 -0.1599 -0.1599 -0.0822 -0.0822 -0.0174 -0.0174 0.1343 0.1343 0.2173 0.2173 0.3346 0.3346 0.3843 0.3843 0.4262 0.4262 0.4566 0.4566 0.5114 0.5114 0.5563 0.5563 0.6858 0.6858 0.7447 0.7447 4.3843 4.3843 4.4376 4.4376 4.7614 4.7614 4.8852 4.8852 6.1961 6.1961 6.3413 6.3413 6.5846 6.5846 6.6076 6.6076 6.6726 6.6726 6.7460 6.7460 6.8754 6.8754 6.8786 6.8786 7.0968 7.0976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180 0.2077 ( 23481 PWs) bands (ev): -17.9389 -17.9389 -17.9334 -17.9334 -17.9294 -17.9294 -17.9246 -17.9246 -14.2380 -14.2380 -14.2320 -14.2320 -14.2136 -14.2136 -14.1991 -14.1991 -13.2709 -13.2709 -13.2544 -13.2544 -13.2147 -13.2147 -13.2117 -13.2117 -13.0804 -13.0804 -13.0744 -13.0744 -13.0527 -13.0527 -13.0485 -13.0485 -7.3357 -7.3357 -7.2630 -7.2630 -7.1940 -7.1940 -7.1520 -7.1520 -4.1463 -4.1463 -4.0723 -4.0723 -4.0373 -4.0373 -4.0121 -4.0121 -3.8691 -3.8691 -3.8307 -3.8307 -3.8029 -3.8029 -3.7648 -3.7648 -3.0929 -3.0929 -3.0703 -3.0703 -2.9260 -2.9260 -2.9130 -2.9130 -1.3885 -1.3885 -1.3540 -1.3540 -1.3041 -1.3041 -1.2202 -1.2202 -1.1828 -1.1828 -1.1302 -1.1302 -1.0709 -1.0709 -1.0183 -1.0183 -0.9643 -0.9643 -0.9114 -0.9114 -0.8183 -0.8183 -0.7519 -0.7519 -0.6010 -0.6010 -0.5307 -0.5307 -0.4469 -0.4469 -0.4156 -0.4156 -0.2748 -0.2748 -0.2435 -0.2435 -0.2098 -0.2098 -0.0991 -0.0991 -0.0105 -0.0105 0.0421 0.0421 0.1726 0.1726 0.2302 0.2302 0.3114 0.3114 0.3504 0.3504 0.4109 0.4109 0.4358 0.4358 0.5151 0.5151 0.5710 0.5710 0.5881 0.5881 0.6479 0.6479 4.5145 4.5145 4.5631 4.5631 4.7353 4.7353 4.8241 4.8241 6.2839 6.2839 6.3907 6.3907 6.4456 6.4456 6.4729 6.4729 6.7428 6.7428 6.7940 6.7940 6.8724 6.8724 6.9439 6.9439 7.1444 7.1446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23468 PWs) bands (ev): -17.9370 -17.9370 -17.9320 -17.9320 -17.9286 -17.9286 -17.9257 -17.9257 -14.2324 -14.2324 -14.2243 -14.2243 -14.1921 -14.1921 -14.1848 -14.1848 -13.2736 -13.2736 -13.2309 -13.2309 -13.2306 -13.2306 -13.1992 -13.1992 -13.1302 -13.1302 -13.1196 -13.1196 -13.0590 -13.0590 -13.0555 -13.0555 -7.3190 -7.3190 -7.2817 -7.2817 -7.1342 -7.1342 -7.0925 -7.0925 -4.1887 -4.1887 -4.0981 -4.0981 -4.0799 -4.0799 -4.0059 -4.0059 -3.9707 -3.9707 -3.8414 -3.8414 -3.7652 -3.7652 -3.7443 -3.7443 -3.2399 -3.2399 -3.2200 -3.2200 -2.7864 -2.7864 -2.7813 -2.7813 -1.4411 -1.4411 -1.3736 -1.3736 -1.3085 -1.3085 -1.2200 -1.2200 -1.1717 -1.1717 -1.0340 -1.0340 -0.9479 -0.9479 -0.9120 -0.9120 -0.8468 -0.8468 -0.8162 -0.8162 -0.7602 -0.7602 -0.7046 -0.7046 -0.6699 -0.6699 -0.5914 -0.5914 -0.5474 -0.5474 -0.4555 -0.4555 -0.4023 -0.4023 -0.3254 -0.3254 -0.2819 -0.2819 -0.1612 -0.1612 -0.0489 -0.0489 0.0168 0.0168 0.2142 0.2142 0.3006 0.3006 0.3334 0.3334 0.3608 0.3608 0.4269 0.4269 0.4697 0.4697 0.5313 0.5313 0.5506 0.5506 0.7465 0.7465 0.8034 0.8034 4.3124 4.3124 4.4373 4.4373 4.8156 4.8156 4.8533 4.8533 6.1108 6.1108 6.2646 6.2646 6.5068 6.5068 6.6046 6.6046 6.7900 6.7900 6.7947 6.7947 6.8322 6.8322 6.8880 6.8880 7.0730 7.0730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2077 ( 23488 PWs) bands (ev): -17.9358 -17.9358 -17.9333 -17.9333 -17.9279 -17.9279 -17.9264 -17.9264 -14.2274 -14.2274 -14.2233 -14.2233 -14.1936 -14.1936 -14.1901 -14.1901 -13.2669 -13.2669 -13.2418 -13.2418 -13.2316 -13.2316 -13.2237 -13.2237 -13.1005 -13.1005 -13.0997 -13.0997 -13.0668 -13.0668 -13.0655 -13.0655 -7.3063 -7.3063 -7.2872 -7.2872 -7.1342 -7.1342 -7.1138 -7.1138 -4.2041 -4.2041 -4.1640 -4.1640 -4.0162 -4.0162 -3.9532 -3.9532 -3.9245 -3.9245 -3.8310 -3.8310 -3.8027 -3.8027 -3.7516 -3.7516 -3.2367 -3.2367 -3.2268 -3.2268 -2.7914 -2.7914 -2.7871 -2.7871 -1.4121 -1.4121 -1.3782 -1.3782 -1.2782 -1.2782 -1.2377 -1.2377 -1.1583 -1.1583 -1.0698 -1.0698 -0.9841 -0.9841 -0.9292 -0.9292 -0.8876 -0.8876 -0.8301 -0.8301 -0.8073 -0.8073 -0.7230 -0.7230 -0.6608 -0.6608 -0.6008 -0.6008 -0.5223 -0.5223 -0.4800 -0.4800 -0.3402 -0.3402 -0.3122 -0.3122 -0.2310 -0.2310 -0.1632 -0.1632 0.0375 0.0375 0.1202 0.1202 0.2087 0.2087 0.2589 0.2589 0.3340 0.3340 0.3635 0.3635 0.4250 0.4250 0.4633 0.4633 0.5080 0.5080 0.5774 0.5774 0.6603 0.6603 0.7019 0.7019 4.4170 4.4170 4.4778 4.4778 4.8341 4.8341 4.8645 4.8645 6.0427 6.0427 6.1305 6.1305 6.4960 6.4960 6.5491 6.5491 6.6769 6.6769 6.7016 6.7016 6.9912 6.9912 7.0247 7.0247 7.1673 7.1673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180-0.0000 ( 23472 PWs) bands (ev): -17.9349 -17.9349 -17.9307 -17.9307 -17.9304 -17.9304 -17.9273 -17.9273 -14.2267 -14.2267 -14.2216 -14.2216 -14.1959 -14.1959 -14.1912 -14.1912 -13.2666 -13.2666 -13.2496 -13.2496 -13.2148 -13.2148 -13.2034 -13.2034 -13.1250 -13.1250 -13.1195 -13.1195 -13.0596 -13.0596 -13.0576 -13.0576 -7.2851 -7.2851 -7.2549 -7.2549 -7.1663 -7.1663 -7.1340 -7.1340 -4.1616 -4.1616 -4.1088 -4.1088 -4.0732 -4.0732 -4.0463 -4.0463 -3.9210 -3.9210 -3.8666 -3.8666 -3.7830 -3.7830 -3.7703 -3.7703 -3.1166 -3.1166 -3.1091 -3.1091 -2.8670 -2.8670 -2.8545 -2.8545 -1.4378 -1.4378 -1.3976 -1.3976 -1.2998 -1.2998 -1.2287 -1.2287 -1.1238 -1.1238 -1.0802 -1.0802 -0.9864 -0.9864 -0.9321 -0.9321 -0.8845 -0.8845 -0.8477 -0.8477 -0.7867 -0.7867 -0.7497 -0.7497 -0.6656 -0.6656 -0.6095 -0.6095 -0.4786 -0.4786 -0.4390 -0.4390 -0.3775 -0.3775 -0.3531 -0.3531 -0.2113 -0.2113 -0.1332 -0.1332 -0.0084 -0.0084 0.0312 0.0312 0.2192 0.2192 0.2879 0.2879 0.3488 0.3488 0.3767 0.3767 0.4325 0.4325 0.4572 0.4572 0.4962 0.4962 0.5235 0.5235 0.7595 0.7595 0.7879 0.7879 4.4050 4.4050 4.4691 4.4691 4.7463 4.7463 4.7648 4.7648 6.1998 6.1998 6.2960 6.2960 6.5409 6.5409 6.6049 6.6049 6.7508 6.7509 6.7874 6.7874 6.8198 6.8198 6.8404 6.8404 7.0227 7.0232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180 0.2077 ( 23497 PWs) bands (ev): -17.9338 -17.9338 -17.9316 -17.9316 -17.9299 -17.9299 -17.9281 -17.9281 -14.2208 -14.2208 -14.2176 -14.2176 -14.2004 -14.2004 -14.1974 -14.1974 -13.2596 -13.2596 -13.2450 -13.2450 -13.2328 -13.2328 -13.2259 -13.2259 -13.0980 -13.0980 -13.0974 -13.0974 -13.0679 -13.0679 -13.0672 -13.0672 -7.2694 -7.2694 -7.2512 -7.2512 -7.1763 -7.1763 -7.1574 -7.1574 -4.1609 -4.1609 -4.1286 -4.1286 -4.0543 -4.0543 -4.0358 -4.0358 -3.8797 -3.8797 -3.8451 -3.8451 -3.8054 -3.8054 -3.7796 -3.7796 -3.1105 -3.1105 -3.1030 -3.1030 -2.8746 -2.8746 -2.8670 -2.8670 -1.4013 -1.4013 -1.3717 -1.3717 -1.2890 -1.2890 -1.2391 -1.2391 -1.1577 -1.1577 -1.1272 -1.1272 -1.0366 -1.0366 -0.9935 -0.9935 -0.8910 -0.8910 -0.8498 -0.8498 -0.8000 -0.8000 -0.7489 -0.7489 -0.6404 -0.6404 -0.6023 -0.6023 -0.4917 -0.4917 -0.4707 -0.4707 -0.3027 -0.3027 -0.2737 -0.2737 -0.1915 -0.1915 -0.1240 -0.1240 0.0624 0.0624 0.1111 0.1111 0.2248 0.2248 0.2597 0.2597 0.3227 0.3227 0.3688 0.3688 0.3953 0.3953 0.4667 0.4667 0.4967 0.4967 0.5503 0.5503 0.6619 0.6619 0.6854 0.6854 4.5098 4.5098 4.5386 4.5386 4.7446 4.7446 4.7610 4.7610 6.1553 6.1553 6.2058 6.2058 6.4077 6.4077 6.4387 6.4387 6.7814 6.7815 6.8182 6.8182 6.9840 6.9840 6.9968 6.9968 7.1278 7.1279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.5274 ev ! total energy = -544.26776939 Ry Harris-Foulkes estimate = -544.26776939 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.93261515 Ry hartree contribution = 145.89919614 Ry xc contribution = -152.03631603 Ry ewald contribution = -343.19803435 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file PBr3O.save init_run : 5.63s CPU 5.95s WALL ( 1 calls) electrons : 228.03s CPU 230.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.58s CPU 4.75s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 197.88s CPU 199.15s WALL ( 13 calls) sum_band : 27.96s CPU 28.76s WALL ( 13 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 14 calls) v_h : 0.03s CPU 0.02s WALL ( 14 calls) v_xc : 0.22s CPU 0.22s WALL ( 14 calls) newd : 1.64s CPU 2.40s WALL ( 14 calls) mix_rho : 0.23s CPU 0.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.39s WALL ( 324 calls) cegterg : 191.82s CPU 192.99s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.17s WALL ( 156 calls) addusdens : 1.18s CPU 1.80s WALL ( 13 calls) Called by *egterg: h_psi : 129.47s CPU 130.67s WALL ( 662 calls) s_psi : 7.74s CPU 7.72s WALL ( 662 calls) g_psi : 0.14s CPU 0.17s WALL ( 494 calls) cdiaghg : 35.49s CPU 35.55s WALL ( 650 calls) cegterg:over : 8.99s CPU 8.96s WALL ( 494 calls) cegterg:upda : 6.47s CPU 6.50s WALL ( 494 calls) cegterg:last : 2.40s CPU 2.43s WALL ( 156 calls) cdiaghg:chol : 1.46s CPU 1.49s WALL ( 650 calls) cdiaghg:inve : 1.18s CPU 1.18s WALL ( 650 calls) cdiaghg:para : 2.60s CPU 2.52s WALL ( 1300 calls) Called by h_psi: h_psi:vloc : 113.86s CPU 114.93s WALL ( 662 calls) h_psi:vnl : 15.25s CPU 15.40s WALL ( 662 calls) add_vuspsi : 6.90s CPU 6.97s WALL ( 662 calls) General routines calbec : 11.31s CPU 11.41s WALL ( 818 calls) fft : 0.76s CPU 0.74s WALL ( 418 calls) ffts : 0.12s CPU 0.12s WALL ( 108 calls) fftw : 130.45s CPU 131.53s WALL ( 310244 calls) interpolate : 0.28s CPU 0.28s WALL ( 108 calls) Parallel routines fft_scatter : 82.38s CPU 83.69s WALL ( 310770 calls) PWSCF : 4m 4.85s CPU 4m12.05s WALL This run was terminated on: 4:25:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=