Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24:48 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 122 100 27 8820 6533 903 Max 123 101 28 8829 6560 907 Sum 4425 3627 975 317725 235695 32595 bravais-lattice index = 14 lattice parameter (alat) = 17.2343 a.u. unit-cell volume = 4937.8298 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 17.234301 celldm(2)= 0.769737 celldm(3)= 1.280702 celldm(4)= 0.206204 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 0.769737 0.000000 ) a(3) = ( 0.000000 0.264086 1.253178 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.299145 -0.273773 ) b(3) = ( 0.000000 0.000000 0.797971 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Br 7.00 79.90400 Br( 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3848684 ) ( 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 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3848684 ) ( 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= 10 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 0.2659904), wk = 0.0740741 k( 3) = ( 0.0000000 0.4330484 -0.0912576), wk = 0.0740741 k( 4) = ( 0.0000000 0.4330484 0.1747328), wk = 0.0740741 k( 5) = ( 0.0000000 0.4330484 -0.3572480), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2659904), wk = 0.1481481 k( 8) = ( 0.3333333 0.4330484 -0.0912576), wk = 0.1481481 k( 9) = ( 0.3333333 0.4330484 0.1747328), wk = 0.1481481 k( 10) = ( 0.3333333 0.4330484 -0.3572480), wk = 0.1481481 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 317725 G-vectors FFT dimensions: ( 90, 72, 120) Smooth grid: 235695 G-vectors FFT dimensions: ( 80, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.30 Mb ( 1638, 172) NL pseudopotentials 4.20 Mb ( 819, 336) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 8829) G-vector shells 0.07 Mb ( 8715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.20 Mb ( 1638, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 1.76 Mb ( 336, 2, 172) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 143.99400, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.6 secs total energy = -572.32072854 Ry Harris-Foulkes estimate = -572.68161597 Ry estimated scf accuracy < 0.54551800 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 3.8 total cpu time spent up to now is 58.8 secs total energy = -572.41347378 Ry Harris-Foulkes estimate = -572.67015022 Ry estimated scf accuracy < 0.50969495 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 75.9 secs total energy = -572.53107422 Ry Harris-Foulkes estimate = -572.54008612 Ry estimated scf accuracy < 0.02016442 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 4.2 total cpu time spent up to now is 96.4 secs total energy = -572.53584303 Ry Harris-Foulkes estimate = -572.53767869 Ry estimated scf accuracy < 0.00407122 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 7.1 total cpu time spent up to now is 119.5 secs total energy = -572.53678230 Ry Harris-Foulkes estimate = -572.53699232 Ry estimated scf accuracy < 0.00049531 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 2.2 total cpu time spent up to now is 136.5 secs total energy = -572.53690394 Ry Harris-Foulkes estimate = -572.53691270 Ry estimated scf accuracy < 0.00002411 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 153.5 secs total energy = -572.53691058 Ry Harris-Foulkes estimate = -572.53691209 Ry estimated scf accuracy < 0.00000364 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 170.4 secs total energy = -572.53691170 Ry Harris-Foulkes estimate = -572.53691174 Ry estimated scf accuracy < 0.00000047 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 187.5 secs total energy = -572.53691183 Ry Harris-Foulkes estimate = -572.53691184 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 2.1 total cpu time spent up to now is 204.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29477 PWs) bands (ev): -12.2577 -12.2577 -12.0757 -12.0757 -12.0629 -12.0629 -11.7738 -11.7738 -11.6066 -11.6066 -11.5169 -11.5169 -11.4979 -11.4979 -11.4909 -11.4909 -11.4695 -11.4695 -11.4111 -11.4111 -11.3332 -11.3332 -11.3305 -11.3305 -11.2902 -11.2902 -11.2874 -11.2874 -11.2667 -11.2667 -11.2270 -11.2270 -5.1304 -5.1304 -5.0127 -5.0127 -4.9096 -4.9096 -4.8579 -4.8579 -4.7728 -4.7728 -4.4522 -4.4522 -4.3413 -4.3413 -4.1052 -4.1052 -1.5876 -1.5876 -1.3048 -1.3048 -1.2188 -1.2188 -1.1128 -1.1128 -1.0947 -1.0947 -0.9686 -0.9686 -0.8560 -0.8560 -0.8119 -0.8119 -0.7634 -0.7634 -0.6601 -0.6601 -0.4794 -0.4794 -0.4388 -0.4388 -0.2566 -0.2566 -0.1484 -0.1484 -0.0981 -0.0981 0.0508 0.0508 0.0896 0.0896 0.2128 0.2128 0.2720 0.2720 0.3218 0.3218 0.3849 0.3849 0.4435 0.4435 0.5347 0.5347 0.6240 0.6240 0.6723 0.6723 0.7546 0.7546 0.8958 0.8958 0.9783 0.9783 0.9892 0.9892 1.0532 1.0532 1.0920 1.0920 1.1326 1.1326 1.1571 1.1571 1.1642 1.1642 1.2321 1.2321 1.3438 1.3438 1.3834 1.3834 1.4896 1.4896 1.5749 1.5749 1.5770 1.5770 1.6753 1.6753 1.7088 1.7088 1.8907 1.8907 1.9021 1.9021 2.0711 2.0711 2.0790 2.0790 2.1710 2.1710 2.2902 2.2902 4.9238 4.9238 5.2819 5.2819 5.5574 5.5574 5.7249 5.7249 5.7929 5.7929 5.9326 5.9326 5.9910 5.9910 6.0745 6.0745 6.1629 6.1629 6.2392 6.2392 6.3265 6.3265 6.3390 6.3390 6.6222 6.6224 6.6241 6.6241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2660 ( 29484 PWs) bands (ev): -12.2303 -12.2303 -12.1298 -12.1298 -12.0538 -12.0538 -11.7546 -11.7546 -11.6051 -11.6051 -11.5241 -11.5241 -11.5003 -11.5003 -11.4835 -11.4835 -11.4677 -11.4677 -11.3915 -11.3915 -11.3441 -11.3441 -11.3339 -11.3339 -11.2936 -11.2936 -11.2842 -11.2842 -11.2748 -11.2748 -11.2264 -11.2264 -5.1375 -5.1375 -4.9707 -4.9707 -4.9132 -4.9132 -4.8905 -4.8905 -4.7821 -4.7821 -4.4783 -4.4783 -4.3293 -4.3293 -4.0744 -4.0744 -1.5971 -1.5971 -1.2862 -1.2862 -1.2778 -1.2778 -1.1303 -1.1303 -1.0710 -1.0710 -0.9802 -0.9802 -0.8780 -0.8780 -0.8388 -0.8388 -0.7558 -0.7558 -0.5585 -0.5585 -0.4778 -0.4778 -0.4137 -0.4137 -0.2229 -0.2229 -0.1026 -0.1026 -0.0629 -0.0629 -0.0088 -0.0088 0.1166 0.1166 0.1869 0.1869 0.2243 0.2243 0.3532 0.3532 0.3813 0.3813 0.4250 0.4250 0.5722 0.5722 0.6038 0.6038 0.6835 0.6835 0.7936 0.7936 0.8304 0.8304 0.9038 0.9038 0.9568 0.9568 0.9804 0.9804 1.0309 1.0309 1.1059 1.1059 1.1973 1.1973 1.2508 1.2508 1.3057 1.3057 1.4059 1.4059 1.4258 1.4258 1.4488 1.4488 1.5485 1.5485 1.5785 1.5785 1.6821 1.6821 1.7046 1.7046 1.7965 1.7965 1.9251 1.9251 1.9964 1.9964 2.0969 2.0969 2.1974 2.1974 2.3041 2.3041 5.0184 5.0184 5.1902 5.1902 5.5414 5.5414 5.7721 5.7721 5.8526 5.8526 5.9811 5.9811 6.0125 6.0125 6.1235 6.1235 6.2091 6.2091 6.2721 6.2721 6.3399 6.3399 6.4049 6.4049 6.5808 6.5808 6.6183 6.6184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0913 ( 29507 PWs) bands (ev): -12.1201 -12.1201 -11.9704 -11.9704 -11.9354 -11.9354 -11.7879 -11.7879 -11.7123 -11.7123 -11.6962 -11.6962 -11.6588 -11.6588 -11.5693 -11.5693 -11.4822 -11.4822 -11.4304 -11.4304 -11.3418 -11.3418 -11.3103 -11.3103 -11.2563 -11.2563 -11.2484 -11.2484 -11.2423 -11.2423 -11.2137 -11.2137 -4.9478 -4.9478 -4.9161 -4.9161 -4.8434 -4.8434 -4.7662 -4.7662 -4.6095 -4.6095 -4.6055 -4.6055 -4.4278 -4.4278 -4.2491 -4.2491 -1.4205 -1.4205 -1.3129 -1.3129 -1.2948 -1.2948 -1.1998 -1.1998 -1.0571 -1.0571 -0.9222 -0.9222 -0.8029 -0.8029 -0.6081 -0.6081 -0.5543 -0.5543 -0.4987 -0.4987 -0.4340 -0.4340 -0.3667 -0.3667 -0.3072 -0.3072 -0.2978 -0.2978 -0.2026 -0.2026 -0.0287 -0.0287 0.0113 0.0113 0.1023 0.1023 0.1288 0.1288 0.1922 0.1922 0.2786 0.2786 0.4090 0.4090 0.6269 0.6269 0.6570 0.6570 0.6939 0.6939 0.7937 0.7937 0.8616 0.8616 0.8924 0.8924 0.9141 0.9141 0.9684 0.9684 1.0451 1.0451 1.1024 1.1024 1.1422 1.1422 1.1940 1.1940 1.2986 1.2986 1.3747 1.3747 1.4152 1.4152 1.4593 1.4593 1.5232 1.5232 1.5433 1.5433 1.6712 1.6712 1.7398 1.7398 1.7738 1.7738 1.8990 1.8990 1.9683 1.9683 2.0507 2.0507 2.1244 2.1244 2.2110 2.2110 5.3570 5.3570 5.5053 5.5053 5.6590 5.6590 5.7422 5.7422 5.8273 5.8273 5.8874 5.8874 5.9407 5.9407 6.0521 6.0521 6.1526 6.1526 6.1892 6.1892 6.2543 6.2543 6.3396 6.3396 6.5018 6.5018 6.6037 6.6056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.1747 ( 29490 PWs) bands (ev): -12.1117 -12.1117 -11.9829 -11.9829 -11.9381 -11.9381 -11.7711 -11.7711 -11.7336 -11.7336 -11.6891 -11.6891 -11.6636 -11.6636 -11.5630 -11.5630 -11.4766 -11.4766 -11.4300 -11.4300 -11.3382 -11.3382 -11.3031 -11.3031 -11.2754 -11.2754 -11.2575 -11.2575 -11.2250 -11.2250 -11.2168 -11.2168 -4.9560 -4.9560 -4.9173 -4.9173 -4.8464 -4.8464 -4.7136 -4.7136 -4.6520 -4.6520 -4.6169 -4.6169 -4.4215 -4.4215 -4.2418 -4.2418 -1.4907 -1.4907 -1.3333 -1.3333 -1.2425 -1.2425 -1.1425 -1.1425 -1.0472 -1.0472 -0.9648 -0.9648 -0.7242 -0.7242 -0.6144 -0.6144 -0.5413 -0.5413 -0.5199 -0.5199 -0.4550 -0.4550 -0.4172 -0.4172 -0.3605 -0.3605 -0.2941 -0.2941 -0.1814 -0.1814 -0.0281 -0.0281 0.0426 0.0426 0.0934 0.0934 0.1321 0.1321 0.2486 0.2486 0.3325 0.3325 0.4942 0.4942 0.5630 0.5630 0.5976 0.5976 0.6354 0.6354 0.7348 0.7348 0.8159 0.8159 0.8641 0.8641 0.9445 0.9445 1.0254 1.0254 1.0620 1.0620 1.1531 1.1531 1.1944 1.1944 1.2480 1.2480 1.3099 1.3099 1.3554 1.3554 1.4089 1.4089 1.4597 1.4597 1.4903 1.4903 1.5409 1.5409 1.6063 1.6063 1.7488 1.7488 1.8159 1.8159 1.8887 1.8887 1.9449 1.9449 2.0450 2.0450 2.0870 2.0870 2.1947 2.1947 5.4679 5.4679 5.5536 5.5536 5.5960 5.5960 5.6705 5.6705 5.7635 5.7635 5.9109 5.9109 5.9589 5.9589 6.0511 6.0511 6.1274 6.1274 6.1905 6.1905 6.3186 6.3186 6.3975 6.3975 6.5149 6.5149 6.5562 6.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.3572 ( 29459 PWs) bands (ev): -12.0831 -12.0831 -12.0286 -12.0286 -11.9329 -11.9329 -11.7984 -11.7984 -11.6853 -11.6853 -11.6752 -11.6752 -11.6673 -11.6673 -11.5756 -11.5756 -11.4863 -11.4863 -11.4270 -11.4270 -11.3150 -11.3150 -11.3004 -11.3004 -11.2993 -11.2993 -11.2715 -11.2715 -11.2268 -11.2268 -11.2032 -11.2032 -4.9425 -4.9425 -4.9263 -4.9263 -4.8479 -4.8479 -4.7525 -4.7525 -4.6278 -4.6278 -4.6150 -4.6150 -4.4147 -4.4147 -4.2360 -4.2360 -1.4629 -1.4629 -1.3642 -1.3642 -1.2641 -1.2641 -1.1334 -1.1334 -1.0207 -1.0207 -0.9129 -0.9129 -0.8124 -0.8124 -0.6453 -0.6453 -0.5771 -0.5771 -0.5052 -0.5052 -0.4465 -0.4465 -0.3857 -0.3857 -0.3147 -0.3147 -0.2775 -0.2775 -0.1453 -0.1453 -0.0578 -0.0578 -0.0173 -0.0173 0.1059 0.1059 0.1590 0.1590 0.3032 0.3032 0.3500 0.3500 0.4002 0.4002 0.5553 0.5553 0.6166 0.6166 0.6625 0.6625 0.7092 0.7092 0.8212 0.8212 0.8480 0.8480 0.9055 0.9055 0.9914 0.9914 1.0672 1.0672 1.1425 1.1425 1.1950 1.1950 1.2540 1.2540 1.2773 1.2773 1.3486 1.3486 1.4295 1.4295 1.4925 1.4925 1.5491 1.5491 1.5733 1.5733 1.6913 1.6913 1.7471 1.7471 1.7615 1.7615 1.8734 1.8734 1.9459 1.9459 2.0206 2.0206 2.0861 2.0861 2.1645 2.1645 5.3921 5.3921 5.6250 5.6250 5.6671 5.6671 5.7614 5.7614 5.8488 5.8488 5.9088 5.9088 5.9544 5.9544 6.0011 6.0011 6.1382 6.1382 6.1578 6.1578 6.2554 6.2554 6.3258 6.3258 6.4136 6.4136 6.6188 6.6190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 29475 PWs) bands (ev): -12.2091 -12.2091 -12.1112 -12.1112 -12.0285 -12.0285 -11.8946 -11.8946 -11.5476 -11.5476 -11.5027 -11.5027 -11.5015 -11.5015 -11.4765 -11.4765 -11.4665 -11.4665 -11.4233 -11.4233 -11.3592 -11.3592 -11.3363 -11.3363 -11.3020 -11.3020 -11.2595 -11.2595 -11.2424 -11.2424 -11.2373 -11.2373 -5.0885 -5.0885 -5.0449 -5.0449 -4.9847 -4.9847 -4.9074 -4.9074 -4.5397 -4.5397 -4.4048 -4.4048 -4.3686 -4.3686 -4.2220 -4.2220 -1.4437 -1.4437 -1.2284 -1.2284 -1.2075 -1.2075 -1.1475 -1.1475 -1.0437 -1.0437 -1.0235 -1.0235 -0.9362 -0.9362 -0.8453 -0.8453 -0.7491 -0.7491 -0.7312 -0.7312 -0.5253 -0.5253 -0.5127 -0.5127 -0.3445 -0.3445 -0.1946 -0.1946 -0.1549 -0.1549 -0.1272 -0.1272 -0.0119 -0.0119 0.1687 0.1687 0.2999 0.2999 0.3657 0.3657 0.3922 0.3922 0.4679 0.4679 0.5812 0.5812 0.6489 0.6489 0.7555 0.7555 0.7873 0.7873 0.8188 0.8188 0.8637 0.8637 0.9143 0.9143 1.0167 1.0167 1.0536 1.0536 1.1307 1.1307 1.2077 1.2077 1.2248 1.2248 1.3700 1.3700 1.4218 1.4218 1.4619 1.4619 1.5199 1.5199 1.5632 1.5632 1.6266 1.6266 1.6473 1.6473 1.7967 1.7967 1.8764 1.8764 2.0279 2.0279 2.1307 2.1307 2.1549 2.1549 2.2242 2.2242 2.3266 2.3266 5.2467 5.2467 5.3696 5.3696 5.5041 5.5041 5.7531 5.7531 5.7944 5.7944 5.9004 5.9004 6.0123 6.0123 6.0477 6.0477 6.1559 6.1559 6.2536 6.2536 6.3025 6.3025 6.3214 6.3214 6.3769 6.3769 6.5441 6.5441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2660 ( 29449 PWs) bands (ev): -12.1895 -12.1895 -12.1148 -12.1148 -12.0530 -12.0530 -11.9008 -11.9008 -11.5277 -11.5277 -11.5116 -11.5116 -11.4915 -11.4915 -11.4722 -11.4722 -11.4658 -11.4658 -11.4124 -11.4124 -11.3690 -11.3690 -11.3381 -11.3381 -11.2937 -11.2937 -11.2670 -11.2670 -11.2491 -11.2491 -11.2419 -11.2419 -5.0915 -5.0915 -5.0146 -5.0146 -4.9835 -4.9835 -4.9381 -4.9381 -4.5584 -4.5584 -4.4535 -4.4535 -4.3322 -4.3322 -4.1867 -4.1867 -1.4545 -1.4545 -1.2939 -1.2939 -1.2090 -1.2090 -1.1198 -1.1198 -1.0525 -1.0525 -0.9732 -0.9732 -0.8843 -0.8843 -0.8026 -0.8026 -0.7545 -0.7545 -0.7252 -0.7252 -0.5195 -0.5195 -0.4468 -0.4468 -0.3610 -0.3610 -0.2803 -0.2803 -0.1569 -0.1569 -0.0931 -0.0931 -0.0119 -0.0119 0.0809 0.0809 0.3189 0.3189 0.3355 0.3355 0.4019 0.4019 0.4687 0.4687 0.5375 0.5375 0.6387 0.6387 0.6693 0.6693 0.7613 0.7613 0.8370 0.8370 0.8607 0.8607 0.9552 0.9552 1.0029 1.0029 1.1001 1.1001 1.1450 1.1450 1.2282 1.2282 1.2729 1.2729 1.3108 1.3108 1.3763 1.3763 1.4333 1.4333 1.4922 1.4922 1.5414 1.5414 1.6326 1.6326 1.7185 1.7185 1.8011 1.8011 1.9073 1.9073 2.0321 2.0321 2.1335 2.1335 2.2188 2.2188 2.2512 2.2512 2.3180 2.3180 5.2427 5.2427 5.2951 5.2951 5.4985 5.4985 5.6873 5.6873 5.8546 5.8546 5.9518 5.9518 6.0015 6.0015 6.0731 6.0731 6.1062 6.1062 6.2774 6.2774 6.3386 6.3386 6.3858 6.3858 6.4706 6.4706 6.5374 6.5374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0913 ( 29477 PWs) bands (ev): -12.0756 -12.0756 -11.9885 -11.9885 -11.9199 -11.9199 -11.8041 -11.8041 -11.7547 -11.7547 -11.7015 -11.7015 -11.6643 -11.6643 -11.5995 -11.5995 -11.4593 -11.4593 -11.4096 -11.4096 -11.3449 -11.3449 -11.3222 -11.3222 -11.2596 -11.2596 -11.2473 -11.2473 -11.2156 -11.2156 -11.2107 -11.2107 -4.9325 -4.9325 -4.8712 -4.8712 -4.8393 -4.8393 -4.7249 -4.7249 -4.6258 -4.6258 -4.5376 -4.5376 -4.4713 -4.4713 -4.3451 -4.3451 -1.3663 -1.3663 -1.2875 -1.2875 -1.2201 -1.2201 -1.1385 -1.1385 -1.0359 -1.0359 -0.8843 -0.8843 -0.8314 -0.8314 -0.7652 -0.7652 -0.7157 -0.7157 -0.6234 -0.6234 -0.5360 -0.5360 -0.4536 -0.4536 -0.3661 -0.3661 -0.2138 -0.2138 -0.1756 -0.1756 -0.0937 -0.0937 -0.0002 -0.0002 0.0929 0.0929 0.1513 0.1513 0.2093 0.2093 0.2899 0.2899 0.3866 0.3866 0.4243 0.4243 0.5651 0.5651 0.6850 0.6850 0.7244 0.7244 0.8359 0.8359 0.9483 0.9483 1.0232 1.0232 1.0655 1.0655 1.1076 1.1076 1.1498 1.1498 1.2327 1.2327 1.2974 1.2974 1.3593 1.3593 1.3629 1.3629 1.4264 1.4264 1.4778 1.4778 1.5171 1.5171 1.5703 1.5703 1.7255 1.7255 1.8165 1.8165 1.9136 1.9136 1.9435 1.9435 2.0103 2.0103 2.0627 2.0627 2.1350 2.1350 2.1841 2.1841 5.4446 5.4446 5.5712 5.5712 5.6825 5.6825 5.7769 5.7769 5.8405 5.8405 5.9024 5.9024 5.9690 5.9690 6.1084 6.1084 6.1475 6.1475 6.2114 6.2114 6.3034 6.3034 6.3801 6.3801 6.4120 6.4120 6.4506 6.4507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.1747 ( 29493 PWs) bands (ev): -12.0693 -12.0693 -11.9867 -11.9867 -11.9310 -11.9310 -11.8053 -11.8053 -11.7438 -11.7438 -11.7080 -11.7080 -11.6752 -11.6752 -11.5997 -11.5997 -11.4494 -11.4494 -11.4044 -11.4044 -11.3436 -11.3436 -11.3113 -11.3113 -11.2711 -11.2711 -11.2439 -11.2439 -11.2221 -11.2221 -11.2124 -11.2124 -4.9054 -4.9054 -4.8899 -4.8899 -4.8169 -4.8169 -4.7468 -4.7468 -4.6488 -4.6488 -4.5425 -4.5425 -4.4597 -4.4597 -4.3427 -4.3427 -1.3841 -1.3841 -1.2253 -1.2253 -1.1868 -1.1868 -1.1405 -1.1405 -1.0150 -1.0150 -0.9827 -0.9827 -0.8566 -0.8566 -0.7497 -0.7497 -0.6907 -0.6907 -0.6361 -0.6361 -0.5339 -0.5339 -0.4743 -0.4743 -0.3364 -0.3364 -0.2125 -0.2125 -0.1495 -0.1495 -0.0849 -0.0849 -0.0113 -0.0113 0.0628 0.0628 0.1350 0.1350 0.2172 0.2172 0.3019 0.3019 0.3455 0.3455 0.4444 0.4444 0.6254 0.6254 0.7114 0.7114 0.7961 0.7961 0.8616 0.8616 0.9279 0.9279 0.9575 0.9575 0.9987 0.9987 1.0875 1.0875 1.1479 1.1479 1.2034 1.2034 1.2428 1.2428 1.3101 1.3101 1.3821 1.3821 1.4219 1.4219 1.4758 1.4758 1.5280 1.5280 1.6250 1.6250 1.7444 1.7444 1.8365 1.8365 1.9137 1.9137 1.9424 1.9424 2.0108 2.0108 2.0638 2.0638 2.1222 2.1222 2.2145 2.2145 5.4675 5.4675 5.5493 5.5493 5.6263 5.6263 5.7770 5.7770 5.8815 5.8815 5.9284 5.9284 5.9900 5.9900 6.0948 6.0948 6.1311 6.1311 6.2012 6.2012 6.3140 6.3140 6.3968 6.3968 6.4487 6.4488 6.4766 6.4766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.3572 ( 29504 PWs) bands (ev): -12.0512 -12.0512 -11.9973 -11.9973 -11.9444 -11.9444 -11.8100 -11.8100 -11.7622 -11.7622 -11.6948 -11.6948 -11.6591 -11.6591 -11.5964 -11.5964 -11.4427 -11.4427 -11.4043 -11.4043 -11.3432 -11.3432 -11.3299 -11.3299 -11.2590 -11.2590 -11.2438 -11.2438 -11.2263 -11.2263 -11.2126 -11.2126 -4.9277 -4.9277 -4.8832 -4.8832 -4.8033 -4.8033 -4.7627 -4.7627 -4.6249 -4.6249 -4.5693 -4.5693 -4.4374 -4.4374 -4.3411 -4.3411 -1.3644 -1.3644 -1.3004 -1.3004 -1.1983 -1.1983 -1.0830 -1.0830 -1.0231 -1.0231 -0.9392 -0.9392 -0.8308 -0.8308 -0.7746 -0.7746 -0.6940 -0.6940 -0.6182 -0.6182 -0.5295 -0.5295 -0.4710 -0.4710 -0.3330 -0.3330 -0.2201 -0.2201 -0.1823 -0.1823 -0.0974 -0.0974 0.0367 0.0367 0.0809 0.0809 0.1322 0.1322 0.1980 0.1980 0.2522 0.2522 0.3398 0.3398 0.4448 0.4448 0.5385 0.5385 0.6103 0.6103 0.7869 0.7869 0.8345 0.8345 0.9516 0.9516 1.0152 1.0152 1.0672 1.0672 1.1220 1.1220 1.1584 1.1584 1.1876 1.1876 1.2858 1.2858 1.3160 1.3160 1.3548 1.3548 1.4395 1.4395 1.4900 1.4900 1.5559 1.5559 1.6520 1.6520 1.7452 1.7452 1.8328 1.8328 1.8861 1.8861 1.9694 1.9694 2.0118 2.0118 2.0679 2.0679 2.1045 2.1045 2.1923 2.1923 5.4500 5.4500 5.4930 5.4930 5.6692 5.6692 5.7521 5.7521 5.8642 5.8642 5.9442 5.9442 5.9802 5.9802 6.0785 6.0785 6.1770 6.1770 6.2803 6.2803 6.3317 6.3317 6.3756 6.3756 6.4083 6.4083 6.5024 6.5024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2843 ev ! total energy = -572.53691184 Ry Harris-Foulkes estimate = -572.53691184 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.14197126 Ry hartree contribution = 77.54980377 Ry xc contribution = -190.76499823 Ry ewald contribution = -418.17974612 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file GeBr2.save init_run : 10.26s CPU 7.00s WALL ( 1 calls) electrons : 271.10s CPU 196.81s WALL ( 1 calls) Called by init_run: wfcinit : 8.49s CPU 5.69s WALL ( 1 calls) potinit : 0.37s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 208.99s CPU 164.33s WALL ( 11 calls) sum_band : 59.46s CPU 30.99s WALL ( 11 calls) v_of_rho : 0.53s CPU 0.27s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.51s CPU 0.25s WALL ( 11 calls) newd : 1.38s CPU 0.81s WALL ( 11 calls) mix_rho : 0.43s CPU 0.24s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.17s CPU 0.63s WALL ( 230 calls) cegterg : 200.17s CPU 159.59s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.19s CPU 0.58s WALL ( 110 calls) addusdens : 1.42s CPU 1.02s WALL ( 11 calls) Called by *egterg: h_psi : 138.76s CPU 98.48s WALL ( 434 calls) s_psi : 9.48s CPU 9.47s WALL ( 434 calls) g_psi : 0.38s CPU 0.43s WALL ( 314 calls) cdiaghg : 20.68s CPU 20.89s WALL ( 414 calls) cegterg:over : 12.07s CPU 12.02s WALL ( 314 calls) cegterg:upda : 10.33s CPU 10.38s WALL ( 314 calls) cegterg:last : 4.02s CPU 4.00s WALL ( 110 calls) cdiaghg:chol : 1.34s CPU 1.36s WALL ( 414 calls) cdiaghg:inve : 1.02s CPU 1.03s WALL ( 414 calls) cdiaghg:para : 1.79s CPU 1.87s WALL ( 828 calls) Called by h_psi: h_psi:vloc : 117.15s CPU 77.37s WALL ( 434 calls) h_psi:vnl : 20.12s CPU 20.00s WALL ( 434 calls) add_vuspsi : 9.27s CPU 9.21s WALL ( 434 calls) General routines calbec : 21.92s CPU 16.44s WALL ( 544 calls) fft : 1.17s CPU 0.60s WALL ( 335 calls) ffts : 0.16s CPU 0.09s WALL ( 88 calls) fftw : 148.96s CPU 92.05s WALL ( 241312 calls) interpolate : 0.43s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 44.74s CPU 31.60s WALL ( 241735 calls) PWSCF : 4m49.07s CPU 3m35.74s WALL This run was terminated on: 0:28:24 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=