Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:24 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 66 54 14 4180 3089 435 Max 67 55 15 4188 3123 443 Sum 4773 3923 1067 301139 223529 31659 bravais-lattice index = 14 lattice parameter (alat) = 12.8105 a.u. unit-cell volume = 4680.2462 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.810452 celldm(2)= 1.502139 celldm(3)= 1.518218 celldm(4)= 0.216951 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 1.502139 0.000000 ) a(3) = ( 0.000000 0.329379 1.482058 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.665717 -0.147952 ) b(3) = ( 0.000000 0.000000 0.674737 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1646893 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7410290 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1646893 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7410290 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2249125), wk = 0.0555556 k( 3) = ( 0.0000000 0.2219058 -0.0493172), wk = 0.0555556 k( 4) = ( 0.0000000 0.2219058 0.1755952), wk = 0.0555556 k( 5) = ( 0.0000000 0.2219058 -0.2742297), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2249125), wk = 0.1111111 k( 8) = ( 0.2500000 0.2219058 -0.0493172), wk = 0.1111111 k( 9) = ( 0.2500000 0.2219058 0.1755952), wk = 0.1111111 k( 10) = ( 0.2500000 0.2219058 -0.2742297), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2249125), wk = 0.0555556 k( 13) = ( -0.5000000 0.2219058 -0.0493172), wk = 0.0555556 k( 14) = ( -0.5000000 0.2219058 0.1755952), wk = 0.0555556 k( 15) = ( -0.5000000 0.2219058 -0.2742297), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 301139 G-vectors FFT dimensions: ( 64, 96, 100) Smooth grid: 223529 G-vectors FFT dimensions: ( 60, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.84 Mb ( 782, 154) NL pseudopotentials 1.67 Mb ( 391, 280) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4181) G-vector shells 0.03 Mb ( 4056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.35 Mb ( 782, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.32 Mb ( 280, 2, 154) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 127.99681, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 56.7 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 = 3.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -525.11989558 Ry Harris-Foulkes estimate = -525.38568418 Ry estimated scf accuracy < 0.44133676 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 4.3 total cpu time spent up to now is 60.0 secs total energy = -525.18147656 Ry Harris-Foulkes estimate = -525.31175397 Ry estimated scf accuracy < 0.23297428 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 2.8 total cpu time spent up to now is 78.2 secs total energy = -525.24285130 Ry Harris-Foulkes estimate = -525.25483718 Ry estimated scf accuracy < 0.02588002 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 3.3 total cpu time spent up to now is 97.0 secs total energy = -525.24834824 Ry Harris-Foulkes estimate = -525.24857702 Ry estimated scf accuracy < 0.00083239 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 7.3 total cpu time spent up to now is 119.2 secs total energy = -525.24851174 Ry Harris-Foulkes estimate = -525.24853921 Ry estimated scf accuracy < 0.00005830 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 136.0 secs total energy = -525.24852625 Ry Harris-Foulkes estimate = -525.24853276 Ry estimated scf accuracy < 0.00001438 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 152.6 secs total energy = -525.24853017 Ry Harris-Foulkes estimate = -525.24853129 Ry estimated scf accuracy < 0.00000312 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.5 total cpu time spent up to now is 169.5 secs total energy = -525.24853090 Ry Harris-Foulkes estimate = -525.24853088 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 186.5 secs total energy = -525.24853093 Ry Harris-Foulkes estimate = -525.24853093 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-12, avg # of iterations = 2.0 total cpu time spent up to now is 203.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27915 PWs) bands (ev): -13.8961 -13.8961 -13.7343 -13.7343 -13.7320 -13.7320 -13.7084 -13.7084 -12.8652 -12.8652 -12.8356 -12.8356 -12.8347 -12.8347 -12.7920 -12.7920 -12.7886 -12.7886 -12.7619 -12.7619 -12.7463 -12.7463 -12.7413 -12.7413 -12.7345 -12.7345 -12.7117 -12.7117 -12.7044 -12.7044 -12.6978 -12.6978 -6.6532 -6.6532 -6.5349 -6.5349 -6.5258 -6.5258 -6.5021 -6.5021 -2.9493 -2.9493 -2.8155 -2.8155 -2.7772 -2.7772 -2.7325 -2.7325 -2.7249 -2.7249 -2.6678 -2.6678 -2.6336 -2.6336 -2.5736 -2.5736 -2.5723 -2.5723 -2.5611 -2.5611 -2.4469 -2.4469 -2.3515 -2.3515 -1.1239 -1.1239 -1.0530 -1.0530 -0.9498 -0.9498 -0.9256 -0.9256 -0.8930 -0.8930 -0.7726 -0.7726 -0.6885 -0.6885 -0.6661 -0.6661 -0.5321 -0.5321 -0.4785 -0.4785 -0.4221 -0.4221 -0.3279 -0.3279 -0.2560 -0.2560 -0.2304 -0.2304 -0.1233 -0.1233 -0.1215 -0.1215 -0.1130 -0.1130 -0.0585 -0.0585 0.0225 0.0225 0.0443 0.0443 0.0544 0.0544 0.1517 0.1517 0.2386 0.2386 0.2791 0.2791 0.3697 0.3697 0.4018 0.4018 0.4493 0.4493 0.4890 0.4890 0.5408 0.5408 0.5728 0.5728 0.5825 0.5825 0.6209 0.6209 3.6889 3.6889 3.8721 3.8721 3.9753 3.9753 4.0030 4.0030 6.3003 6.3003 6.3174 6.3174 6.3553 6.3553 6.4238 6.4238 6.5003 6.5003 6.5523 6.5523 6.6205 6.6205 6.6960 6.6960 6.7281 6.7281 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 0.2249 ( 27948 PWs) bands (ev): -13.8632 -13.8632 -13.7868 -13.7868 -13.7238 -13.7238 -13.7057 -13.7057 -12.8521 -12.8521 -12.8302 -12.8302 -12.8172 -12.8172 -12.7811 -12.7811 -12.7767 -12.7767 -12.7713 -12.7713 -12.7458 -12.7458 -12.7411 -12.7411 -12.7302 -12.7302 -12.7276 -12.7276 -12.7213 -12.7213 -12.7103 -12.7103 -6.6252 -6.6252 -6.5663 -6.5663 -6.5188 -6.5188 -6.5067 -6.5067 -2.9191 -2.9191 -2.8402 -2.8402 -2.7992 -2.7992 -2.7680 -2.7680 -2.7339 -2.7339 -2.6674 -2.6674 -2.6154 -2.6154 -2.5983 -2.5983 -2.5543 -2.5543 -2.5317 -2.5317 -2.4272 -2.4272 -2.3861 -2.3861 -1.0896 -1.0896 -1.0355 -1.0355 -0.9800 -0.9800 -0.9138 -0.9138 -0.8063 -0.8063 -0.7332 -0.7332 -0.6665 -0.6665 -0.6365 -0.6365 -0.6041 -0.6041 -0.5018 -0.5018 -0.4523 -0.4523 -0.3588 -0.3588 -0.2794 -0.2794 -0.1877 -0.1877 -0.1448 -0.1448 -0.1183 -0.1183 -0.0540 -0.0540 -0.0248 -0.0248 0.0464 0.0464 0.0939 0.0939 0.1351 0.1351 0.1882 0.1882 0.2143 0.2143 0.2814 0.2814 0.3240 0.3240 0.3727 0.3727 0.3909 0.3909 0.4159 0.4159 0.4804 0.4804 0.5477 0.5477 0.5655 0.5655 0.5778 0.5778 3.8272 3.8272 3.8865 3.8865 3.9743 3.9743 3.9979 3.9979 6.2859 6.2859 6.3062 6.3062 6.3302 6.3302 6.3889 6.3889 6.4974 6.4974 6.5649 6.5649 6.5887 6.5887 6.6336 6.6336 6.6578 6.6578 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 0.2219-0.0493 ( 27962 PWs) bands (ev): -13.8605 -13.8605 -13.7804 -13.7804 -13.7404 -13.7404 -13.6992 -13.6992 -12.8636 -12.8636 -12.8185 -12.8185 -12.8045 -12.8045 -12.7934 -12.7934 -12.7748 -12.7748 -12.7611 -12.7611 -12.7547 -12.7547 -12.7410 -12.7410 -12.7375 -12.7375 -12.7332 -12.7332 -12.7166 -12.7166 -12.7049 -12.7049 -6.6266 -6.6266 -6.5582 -6.5582 -6.5321 -6.5321 -6.5026 -6.5026 -2.9225 -2.9225 -2.8654 -2.8654 -2.8031 -2.8031 -2.7631 -2.7631 -2.7097 -2.7097 -2.6526 -2.6526 -2.6319 -2.6319 -2.6170 -2.6170 -2.5196 -2.5196 -2.4682 -2.4682 -2.4515 -2.4515 -2.3931 -2.3931 -1.1524 -1.1524 -0.9935 -0.9935 -0.9793 -0.9793 -0.9419 -0.9419 -0.8257 -0.8257 -0.7941 -0.7941 -0.7220 -0.7220 -0.6477 -0.6477 -0.5054 -0.5054 -0.4480 -0.4480 -0.3845 -0.3845 -0.3185 -0.3185 -0.2807 -0.2807 -0.2147 -0.2147 -0.1506 -0.1506 -0.1355 -0.1355 -0.1021 -0.1021 -0.0283 -0.0283 0.0026 0.0026 0.0570 0.0570 0.0937 0.0937 0.1508 0.1508 0.1778 0.1778 0.2993 0.2993 0.3258 0.3258 0.3676 0.3676 0.4193 0.4193 0.4524 0.4524 0.5184 0.5184 0.5333 0.5333 0.5861 0.5861 0.6466 0.6466 3.8454 3.8454 3.8795 3.8795 3.9794 3.9794 4.0328 4.0328 6.1566 6.1566 6.2472 6.2472 6.3382 6.3382 6.4078 6.4078 6.5212 6.5213 6.6008 6.6008 6.6702 6.6702 6.7271 6.7275 6.7833 6.8114 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 0.2219 0.1756 ( 27970 PWs) bands (ev): -13.8459 -13.8459 -13.7490 -13.7490 -13.7466 -13.7466 -13.7463 -13.7463 -12.8365 -12.8365 -12.8278 -12.8278 -12.8060 -12.8060 -12.7751 -12.7751 -12.7716 -12.7716 -12.7651 -12.7651 -12.7550 -12.7550 -12.7447 -12.7447 -12.7411 -12.7411 -12.7384 -12.7384 -12.7259 -12.7259 -12.7092 -12.7092 -6.6125 -6.6125 -6.5419 -6.5419 -6.5348 -6.5348 -6.5336 -6.5336 -2.9165 -2.9165 -2.8588 -2.8588 -2.7904 -2.7904 -2.7733 -2.7733 -2.7293 -2.7293 -2.6684 -2.6684 -2.6355 -2.6355 -2.5926 -2.5926 -2.5189 -2.5189 -2.4724 -2.4724 -2.4602 -2.4602 -2.3820 -2.3820 -1.0965 -1.0965 -1.0395 -1.0395 -0.9961 -0.9961 -0.8808 -0.8808 -0.8424 -0.8424 -0.7976 -0.7976 -0.7023 -0.7023 -0.5965 -0.5965 -0.5751 -0.5751 -0.5271 -0.5271 -0.4439 -0.4439 -0.3316 -0.3316 -0.2744 -0.2744 -0.2011 -0.2011 -0.1539 -0.1539 -0.0901 -0.0901 -0.0545 -0.0545 -0.0156 -0.0156 0.0347 0.0347 0.0978 0.0978 0.1297 0.1297 0.1698 0.1698 0.1847 0.1847 0.2779 0.2779 0.3052 0.3052 0.3401 0.3401 0.3673 0.3673 0.4388 0.4388 0.5233 0.5233 0.5520 0.5520 0.5824 0.5824 0.6221 0.6221 3.8272 3.8272 3.8818 3.8818 4.0171 4.0171 4.0327 4.0327 6.1330 6.1330 6.1822 6.1822 6.2999 6.2999 6.4341 6.4341 6.4864 6.4864 6.5924 6.5924 6.6783 6.6783 6.6968 6.6969 6.7506 6.7507 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 0.2219-0.2742 ( 27948 PWs) bands (ev): -13.8179 -13.8179 -13.7876 -13.7876 -13.7786 -13.7786 -13.7048 -13.7048 -12.8307 -12.8307 -12.8150 -12.8150 -12.8087 -12.8087 -12.7791 -12.7791 -12.7753 -12.7753 -12.7619 -12.7619 -12.7569 -12.7569 -12.7520 -12.7520 -12.7415 -12.7415 -12.7318 -12.7318 -12.7225 -12.7225 -12.7200 -12.7200 -6.5923 -6.5923 -6.5638 -6.5638 -6.5582 -6.5582 -6.5074 -6.5074 -2.9053 -2.9053 -2.8847 -2.8847 -2.7840 -2.7840 -2.7655 -2.7655 -2.7149 -2.7149 -2.6813 -2.6813 -2.6435 -2.6435 -2.6288 -2.6288 -2.4825 -2.4825 -2.4706 -2.4706 -2.4433 -2.4433 -2.4136 -2.4136 -1.1160 -1.1160 -1.0143 -1.0143 -0.9102 -0.9102 -0.8891 -0.8891 -0.8279 -0.8279 -0.7600 -0.7600 -0.6929 -0.6929 -0.6386 -0.6386 -0.5962 -0.5962 -0.5497 -0.5497 -0.3848 -0.3848 -0.3477 -0.3477 -0.3004 -0.3004 -0.2517 -0.2517 -0.1671 -0.1671 -0.0786 -0.0786 -0.0396 -0.0396 -0.0060 -0.0060 0.0338 0.0338 0.0505 0.0505 0.1075 0.1075 0.1924 0.1924 0.2121 0.2121 0.2579 0.2579 0.2981 0.2981 0.3257 0.3257 0.3876 0.3876 0.4290 0.4290 0.5087 0.5087 0.5400 0.5400 0.5976 0.5976 0.6409 0.6409 3.8557 3.8557 3.9176 3.9176 3.9926 3.9926 4.0222 4.0222 6.0683 6.0683 6.2314 6.2314 6.3135 6.3135 6.4538 6.4538 6.5100 6.5100 6.5409 6.5409 6.6381 6.6382 6.6834 6.6834 6.7203 6.7204 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 = 0.2500-0.0000-0.0000 ( 27953 PWs) bands (ev): -13.8561 -13.8561 -13.7240 -13.7240 -13.7178 -13.7178 -13.7136 -13.7136 -12.8517 -12.8517 -12.8452 -12.8452 -12.8263 -12.8263 -12.8106 -12.8106 -12.7908 -12.7908 -12.7796 -12.7796 -12.7731 -12.7731 -12.7602 -12.7602 -12.7513 -12.7513 -12.7117 -12.7117 -12.7073 -12.7073 -12.7001 -12.7001 -6.6113 -6.6113 -6.5214 -6.5214 -6.5180 -6.5180 -6.4979 -6.4979 -2.8864 -2.8864 -2.8026 -2.8026 -2.7698 -2.7698 -2.6965 -2.6965 -2.6873 -2.6873 -2.6487 -2.6487 -2.6264 -2.6264 -2.5832 -2.5832 -2.5519 -2.5519 -2.5189 -2.5189 -2.4863 -2.4863 -2.3513 -2.3513 -1.1341 -1.1341 -1.0755 -1.0755 -1.0073 -1.0073 -0.9620 -0.9620 -0.8801 -0.8801 -0.8012 -0.8012 -0.6805 -0.6805 -0.5998 -0.5998 -0.5298 -0.5298 -0.4663 -0.4663 -0.4229 -0.4229 -0.3871 -0.3871 -0.3366 -0.3366 -0.2640 -0.2640 -0.1485 -0.1485 -0.1124 -0.1124 -0.0773 -0.0773 -0.0454 -0.0454 0.0358 0.0358 0.0708 0.0708 0.1364 0.1364 0.1798 0.1798 0.2346 0.2346 0.3172 0.3172 0.3267 0.3267 0.3611 0.3611 0.4015 0.4015 0.4304 0.4304 0.4861 0.4861 0.5180 0.5180 0.5830 0.5830 0.6004 0.6004 3.8174 3.8174 3.8429 3.8429 3.9349 3.9349 4.0091 4.0091 6.2784 6.2784 6.3244 6.3244 6.3766 6.3766 6.4350 6.4350 6.4844 6.4844 6.5402 6.5402 6.5840 6.5840 6.6366 6.6366 6.6847 6.6847 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 = 0.2500-0.0000 0.2249 ( 27972 PWs) bands (ev): -13.8286 -13.8286 -13.7665 -13.7665 -13.7154 -13.7154 -13.7061 -13.7061 -12.8543 -12.8543 -12.8354 -12.8354 -12.8226 -12.8226 -12.8119 -12.8119 -12.7967 -12.7967 -12.7842 -12.7842 -12.7619 -12.7619 -12.7446 -12.7446 -12.7390 -12.7390 -12.7227 -12.7227 -12.7178 -12.7178 -12.7115 -12.7115 -6.5920 -6.5920 -6.5483 -6.5483 -6.5104 -6.5104 -6.4994 -6.4994 -2.8599 -2.8599 -2.8074 -2.8074 -2.7815 -2.7815 -2.7197 -2.7197 -2.6969 -2.6969 -2.6622 -2.6622 -2.6417 -2.6417 -2.6042 -2.6042 -2.5433 -2.5433 -2.4859 -2.4859 -2.4519 -2.4519 -2.3892 -2.3892 -1.1192 -1.1192 -1.0573 -1.0573 -0.9896 -0.9896 -0.9255 -0.9255 -0.8562 -0.8562 -0.7461 -0.7461 -0.6744 -0.6744 -0.6221 -0.6221 -0.5566 -0.5566 -0.4906 -0.4906 -0.4217 -0.4217 -0.3379 -0.3379 -0.3057 -0.3057 -0.2550 -0.2550 -0.1966 -0.1966 -0.1279 -0.1279 -0.0770 -0.0770 -0.0138 -0.0138 0.0403 0.0403 0.0585 0.0585 0.1081 0.1081 0.1390 0.1390 0.2161 0.2161 0.2625 0.2625 0.3203 0.3203 0.3515 0.3515 0.3869 0.3869 0.4325 0.4325 0.5026 0.5026 0.5540 0.5540 0.5667 0.5667 0.5934 0.5934 3.8350 3.8350 3.8436 3.8436 3.9741 3.9741 4.0202 4.0202 6.2177 6.2177 6.2904 6.2904 6.3723 6.3723 6.4221 6.4221 6.4504 6.4504 6.5257 6.5257 6.5536 6.5536 6.6117 6.6117 6.6548 6.6548 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 = 0.2500 0.2219-0.0493 ( 27936 PWs) bands (ev): -13.8256 -13.8256 -13.7584 -13.7584 -13.7323 -13.7323 -13.7012 -13.7012 -12.8503 -12.8503 -12.8452 -12.8452 -12.8193 -12.8193 -12.8110 -12.8110 -12.7861 -12.7861 -12.7770 -12.7770 -12.7704 -12.7704 -12.7630 -12.7630 -12.7323 -12.7323 -12.7249 -12.7249 -12.7161 -12.7161 -12.7060 -12.7060 -6.5960 -6.5960 -6.5394 -6.5394 -6.5273 -6.5273 -6.4899 -6.4899 -2.8806 -2.8806 -2.7994 -2.7994 -2.7789 -2.7789 -2.7465 -2.7465 -2.6864 -2.6864 -2.6369 -2.6369 -2.6052 -2.6052 -2.5715 -2.5715 -2.5379 -2.5379 -2.4906 -2.4906 -2.4679 -2.4679 -2.4032 -2.4032 -1.1374 -1.1374 -1.0458 -1.0458 -0.9731 -0.9731 -0.9396 -0.9396 -0.8607 -0.8607 -0.7662 -0.7662 -0.7177 -0.7177 -0.6445 -0.6445 -0.5649 -0.5649 -0.5089 -0.5089 -0.4264 -0.4264 -0.3903 -0.3903 -0.3265 -0.3265 -0.2560 -0.2560 -0.1688 -0.1688 -0.0954 -0.0954 -0.0525 -0.0525 -0.0205 -0.0205 0.0282 0.0282 0.0797 0.0797 0.1451 0.1451 0.1699 0.1699 0.2136 0.2136 0.2532 0.2532 0.3107 0.3107 0.3615 0.3615 0.4086 0.4086 0.4220 0.4220 0.4923 0.4923 0.5400 0.5400 0.5732 0.5732 0.6234 0.6234 3.8263 3.8263 3.8614 3.8614 3.9726 3.9726 4.0473 4.0473 6.2368 6.2368 6.2712 6.2712 6.3516 6.3516 6.4130 6.4130 6.4726 6.4727 6.5028 6.5028 6.6069 6.6069 6.6336 6.6339 6.6672 6.6674 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 = 0.2500 0.2219 0.1756 ( 27938 PWs) bands (ev): -13.8149 -13.8149 -13.7419 -13.7419 -13.7326 -13.7326 -13.7307 -13.7307 -12.8540 -12.8540 -12.8322 -12.8322 -12.8284 -12.8284 -12.8175 -12.8175 -12.7889 -12.7889 -12.7799 -12.7799 -12.7608 -12.7608 -12.7541 -12.7541 -12.7450 -12.7450 -12.7246 -12.7246 -12.7106 -12.7106 -12.7025 -12.7025 -6.5804 -6.5804 -6.5332 -6.5332 -6.5273 -6.5273 -6.5154 -6.5154 -2.8615 -2.8615 -2.8056 -2.8056 -2.7546 -2.7546 -2.7393 -2.7393 -2.6779 -2.6779 -2.6561 -2.6561 -2.6379 -2.6379 -2.5848 -2.5848 -2.5389 -2.5389 -2.5073 -2.5073 -2.4544 -2.4544 -2.4002 -2.4002 -1.0829 -1.0829 -1.0553 -1.0553 -1.0016 -1.0016 -0.8972 -0.8972 -0.8757 -0.8757 -0.7761 -0.7761 -0.7026 -0.7026 -0.6408 -0.6408 -0.5849 -0.5849 -0.5102 -0.5102 -0.4653 -0.4653 -0.3893 -0.3893 -0.3098 -0.3098 -0.2107 -0.2107 -0.1434 -0.1434 -0.1107 -0.1107 -0.0269 -0.0269 0.0037 0.0037 0.0311 0.0311 0.0786 0.0786 0.1149 0.1149 0.1688 0.1688 0.2021 0.2021 0.2506 0.2506 0.3185 0.3185 0.3497 0.3497 0.3862 0.3862 0.4124 0.4124 0.4844 0.4844 0.5181 0.5181 0.5883 0.5883 0.6082 0.6082 3.8556 3.8556 3.8811 3.8811 3.9772 3.9772 4.0211 4.0211 6.2196 6.2196 6.2897 6.2897 6.3560 6.3560 6.4156 6.4156 6.4610 6.4610 6.5088 6.5089 6.5325 6.5325 6.6133 6.6135 6.6796 6.6805 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 = 0.2500 0.2219-0.2742 ( 27944 PWs) bands (ev): -13.7901 -13.7901 -13.7688 -13.7688 -13.7592 -13.7592 -13.7034 -13.7034 -12.8497 -12.8497 -12.8407 -12.8407 -12.8221 -12.8221 -12.8118 -12.8118 -12.7847 -12.7847 -12.7771 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6.5797 6.5797 6.6049 6.6049 6.6580 6.6580 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 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4.0086 6.2015 6.2015 6.2158 6.2158 6.2724 6.2724 6.2897 6.2897 6.4995 6.4996 6.4999 6.4999 6.6119 6.6119 6.6246 6.6248 6.7241 6.7248 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 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-2.8300 -2.8104 -2.8104 -2.7153 -2.7153 -2.6903 -2.6903 -2.6383 -2.6383 -2.6333 -2.6333 -2.5900 -2.5900 -2.5740 -2.5740 -2.5080 -2.5080 -2.4929 -2.4929 -2.4600 -2.4600 -2.4513 -2.4513 -1.0801 -1.0801 -1.0431 -1.0431 -0.9663 -0.9663 -0.9638 -0.9638 -0.8461 -0.8461 -0.8382 -0.8382 -0.7558 -0.7558 -0.6844 -0.6844 -0.6189 -0.6189 -0.5885 -0.5885 -0.4298 -0.4298 -0.4121 -0.4121 -0.2844 -0.2844 -0.2833 -0.2833 -0.1857 -0.1857 -0.1505 -0.1505 -0.0661 -0.0661 -0.0498 -0.0498 0.0644 0.0644 0.0730 0.0730 0.1587 0.1587 0.1591 0.1591 0.2401 0.2401 0.2653 0.2653 0.3326 0.3326 0.3518 0.3518 0.3839 0.3839 0.4445 0.4445 0.4883 0.4883 0.5314 0.5314 0.5977 0.5977 0.6075 0.6075 3.8219 3.8219 3.8285 3.8285 4.0015 4.0015 4.0119 4.0119 6.1793 6.1793 6.2162 6.2162 6.2641 6.2641 6.2864 6.2864 6.4438 6.4438 6.4511 6.4511 6.6340 6.6340 6.6549 6.6549 6.6871 6.6871 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 1.6481 ev ! total energy = -525.24853093 Ry Harris-Foulkes estimate = -525.24853093 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -79.97679383 Ry hartree contribution = 85.36914262 Ry xc contribution = -165.35323367 Ry ewald contribution = -365.28764605 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file GeBr4.save init_run : 5.41s CPU 5.58s WALL ( 1 calls) electrons : 191.35s CPU 195.86s WALL ( 1 calls) Called by init_run: wfcinit : 4.99s CPU 5.09s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 167.75s CPU 171.93s WALL ( 11 calls) sum_band : 22.98s CPU 23.23s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 0.29s CPU 0.31s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 345 calls) cegterg : 164.55s CPU 168.55s WALL ( 165 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.41s WALL ( 165 calls) addusdens : 0.26s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 116.44s CPU 117.93s WALL ( 678 calls) s_psi : 5.90s CPU 5.96s WALL ( 678 calls) g_psi : 0.22s CPU 0.21s WALL ( 498 calls) cdiaghg : 24.00s CPU 24.10s WALL ( 648 calls) cegterg:over : 8.64s CPU 8.67s WALL ( 498 calls) cegterg:upda : 6.88s CPU 6.88s WALL ( 498 calls) cegterg:last : 2.77s CPU 2.74s WALL ( 165 calls) cdiaghg:chol : 1.08s CPU 1.20s WALL ( 648 calls) cdiaghg:inve : 0.97s CPU 0.93s WALL ( 648 calls) cdiaghg:para : 1.84s CPU 1.87s WALL ( 1296 calls) Called by h_psi: h_psi:vloc : 103.20s CPU 104.51s WALL ( 678 calls) h_psi:vnl : 12.69s CPU 12.80s WALL ( 678 calls) add_vuspsi : 5.61s CPU 5.81s WALL ( 678 calls) General routines calbec : 9.56s CPU 9.47s WALL ( 843 calls) fft : 0.32s CPU 0.32s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 116.53s CPU 117.98s WALL ( 325348 calls) interpolate : 0.16s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 57.79s CPU 58.65s WALL ( 325771 calls) PWSCF : 3m27.27s CPU 3m35.56s WALL This run was terminated on: 4:25: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=