Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24:51 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 144 118 31 9062 6703 937 Max 145 119 32 9067 6736 944 Sum 5199 4265 1145 326313 242157 33877 bravais-lattice index = 14 lattice parameter (alat) = 14.2259 a.u. unit-cell volume = 5070.9866 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 260 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)= 14.225857 celldm(2)= 1.324655 celldm(3)= 1.329702 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 1.324655 0.000000 ) a(3) = ( 0.000000 0.000000 1.329702 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.754914 -0.000000 ) b(3) = ( 0.000000 0.000000 0.752048 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ga 13.00 69.72300 Ga( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 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 ) ( 0.6623273 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6648512 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.6623273 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6648512 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 ) ( 0.6623273 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6648512 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.6623273 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6648512 ) 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2506827), wk = 0.0555556 k( 3) = ( 0.0000000 0.2516379 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2516379 0.2506827), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2506827), wk = 0.1111111 k( 7) = ( 0.2500000 0.2516379 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2516379 0.2506827), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2506827), wk = 0.0555556 k( 11) = ( -0.5000000 0.2516379 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2516379 0.2506827), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 326313 G-vectors FFT dimensions: ( 72, 96, 96) Smooth grid: 242157 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.70 Mb ( 1688, 260) NL pseudopotentials 6.39 Mb ( 844, 496) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9067) G-vector shells 0.03 Mb ( 4467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.79 Mb ( 1688, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 3.94 Mb ( 496, 2, 260) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 215.97792, renormalised to 216.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 5.2 total cpu time spent up to now is 95.7 secs total energy = -1846.51068514 Ry Harris-Foulkes estimate = -1846.81332432 Ry estimated scf accuracy < 0.47820312 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 3.6 total cpu time spent up to now is 145.0 secs total energy = -1846.61111214 Ry Harris-Foulkes estimate = -1846.71123791 Ry estimated scf accuracy < 0.16791473 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 4.4 total cpu time spent up to now is 195.5 secs total energy = -1846.65328075 Ry Harris-Foulkes estimate = -1846.66444128 Ry estimated scf accuracy < 0.02159370 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.5 total cpu time spent up to now is 243.7 secs total energy = -1846.65880252 Ry Harris-Foulkes estimate = -1846.66029489 Ry estimated scf accuracy < 0.00369465 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.8 total cpu time spent up to now is 287.2 secs total energy = -1846.65957882 Ry Harris-Foulkes estimate = -1846.65963021 Ry estimated scf accuracy < 0.00013130 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 330.3 secs total energy = -1846.65961553 Ry Harris-Foulkes estimate = -1846.65961511 Ry estimated scf accuracy < 0.00000518 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 2.9 total cpu time spent up to now is 376.4 secs total energy = -1846.65961715 Ry Harris-Foulkes estimate = -1846.65961724 Ry estimated scf accuracy < 0.00000070 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 419.4 secs total energy = -1846.65961738 Ry Harris-Foulkes estimate = -1846.65961736 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 457.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30277 PWs) bands (ev): -12.3856 -12.3856 -12.3813 -12.3813 -12.3774 -12.3774 -12.3668 -12.3668 -12.3532 -12.3532 -12.3465 -12.3465 -12.3429 -12.3429 -12.3402 -12.3402 -12.1308 -12.1308 -12.1280 -12.1280 -12.1137 -12.1137 -12.1119 -12.1119 -12.0476 -12.0476 -11.8682 -11.8682 -11.8672 -11.8672 -11.8160 -11.8160 -11.7379 -11.7379 -11.7378 -11.7378 -11.7337 -11.7337 -11.7325 -11.7325 -11.7258 -11.7258 -11.7014 -11.7014 -11.6976 -11.6976 -11.6724 -11.6724 -11.3013 -11.3013 -11.2994 -11.2994 -11.2968 -11.2968 -11.2953 -11.2953 -11.2919 -11.2919 -11.2892 -11.2892 -11.2891 -11.2891 -11.2870 -11.2870 -11.0162 -11.0162 -11.0140 -11.0140 -10.9820 -10.9820 -10.9802 -10.9802 -10.9428 -10.9428 -10.9219 -10.9219 -10.9075 -10.9075 -10.8913 -10.8913 -10.8818 -10.8818 -10.8761 -10.8761 -10.8562 -10.8562 -10.8355 -10.8355 -10.8274 -10.8274 -10.8274 -10.8274 -10.8256 -10.8256 -10.8221 -10.8221 -10.8040 -10.8040 -10.8011 -10.8011 -10.7891 -10.7891 -10.7795 -10.7795 -10.7680 -10.7680 -10.7414 -10.7414 -10.7322 -10.7322 -10.7237 -10.7237 -3.6808 -3.6808 -3.5615 -3.5615 -3.3754 -3.3754 -3.3042 -3.3042 -2.2357 -2.2357 -1.9455 -1.9455 -1.5103 -1.5103 -1.1293 -1.1293 -1.1074 -1.1074 -1.0213 -1.0213 -0.8939 -0.8939 -0.8191 -0.8191 -0.7415 -0.7415 -0.7092 -0.7092 -0.6516 -0.6516 -0.5714 -0.5714 -0.5053 -0.5053 -0.3233 -0.3233 -0.1093 -0.1093 0.0136 0.0136 0.0672 0.0672 0.2650 0.2650 0.3345 0.3345 0.3574 0.3574 0.5160 0.5160 0.7179 0.7179 0.7875 0.7875 0.8024 0.8024 0.8813 0.8813 0.9322 0.9322 0.9652 0.9652 0.9902 0.9902 1.0321 1.0321 1.0442 1.0442 1.0934 1.0934 1.1631 1.1631 1.2262 1.2262 1.2736 1.2736 1.2837 1.2837 1.3826 1.3826 1.4658 1.4658 1.4851 1.4851 1.5880 1.5880 1.6343 1.6343 1.6895 1.6895 1.7279 1.7279 1.8039 1.8039 1.8305 1.8305 1.9429 1.9429 2.0556 2.0556 2.0639 2.0639 2.1502 2.1502 5.1572 5.1572 5.4105 5.4105 6.0520 6.0520 6.1409 6.1409 6.2458 6.2458 6.3025 6.3025 6.3534 6.3534 6.6060 6.6060 6.7492 6.7492 6.7760 6.7760 6.9078 6.9078 6.9297 6.9297 7.0929 7.0929 7.3619 7.3619 7.4542 7.4542 7.6095 7.6095 8.4893 8.4893 8.5752 8.5752 8.6375 8.6375 8.7599 8.7599 8.8950 8.8950 9.0456 9.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2507 ( 30286 PWs) bands (ev): -12.3869 -12.3869 -12.3823 -12.3823 -12.3747 -12.3747 -12.3677 -12.3677 -12.3534 -12.3534 -12.3482 -12.3482 -12.3430 -12.3430 -12.3398 -12.3398 -12.1345 -12.1345 -12.1266 -12.1266 -12.1163 -12.1163 -12.1116 -12.1116 -12.0046 -12.0046 -11.9221 -11.9221 -11.8448 -11.8448 -11.8247 -11.8247 -11.7391 -11.7391 -11.7371 -11.7371 -11.7332 -11.7332 -11.7307 -11.7307 -11.7222 -11.7222 -11.7112 -11.7112 -11.6909 -11.6909 -11.6794 -11.6794 -11.2991 -11.2991 -11.2979 -11.2979 -11.2971 -11.2971 -11.2950 -11.2950 -11.2936 -11.2936 -11.2922 -11.2922 -11.2885 -11.2885 -11.2879 -11.2879 -11.0107 -11.0107 -11.0013 -11.0013 -10.9760 -10.9760 -10.9634 -10.9634 -10.9404 -10.9404 -10.9226 -10.9226 -10.9187 -10.9187 -10.9122 -10.9122 -10.8867 -10.8867 -10.8808 -10.8808 -10.8457 -10.8457 -10.8379 -10.8379 -10.8298 -10.8298 -10.8279 -10.8279 -10.8230 -10.8230 -10.8176 -10.8176 -10.8051 -10.8051 -10.7996 -10.7996 -10.7914 -10.7914 -10.7808 -10.7808 -10.7722 -10.7722 -10.7528 -10.7528 -10.7244 -10.7244 -10.7159 -10.7159 -3.5953 -3.5953 -3.5275 -3.5275 -3.4401 -3.4401 -3.4046 -3.4046 -2.1093 -2.1093 -1.7810 -1.7810 -1.7716 -1.7716 -1.3733 -1.3733 -1.0423 -1.0423 -0.9745 -0.9745 -0.8975 -0.8975 -0.8593 -0.8593 -0.7067 -0.7067 -0.6403 -0.6403 -0.6049 -0.6049 -0.5483 -0.5483 -0.4086 -0.4086 -0.3555 -0.3555 -0.2306 -0.2306 -0.0147 -0.0147 0.2526 0.2526 0.3232 0.3232 0.4244 0.4244 0.4929 0.4929 0.5633 0.5633 0.6273 0.6273 0.6926 0.6926 0.7000 0.7000 0.7805 0.7805 0.8361 0.8361 0.8892 0.8892 0.9062 0.9062 1.0451 1.0451 1.1148 1.1148 1.1464 1.1464 1.1580 1.1580 1.2118 1.2118 1.2757 1.2757 1.3856 1.3856 1.4022 1.4022 1.4980 1.4980 1.5282 1.5282 1.5596 1.5596 1.5823 1.5823 1.6840 1.6840 1.7175 1.7175 1.8105 1.8105 1.8332 1.8332 1.9347 1.9347 2.0024 2.0024 2.0940 2.0940 2.1386 2.1386 5.3423 5.3423 5.6259 5.6259 5.8361 5.8361 6.0357 6.0357 6.1029 6.1029 6.3821 6.3821 6.5743 6.5743 6.6927 6.6927 6.7026 6.7026 6.7712 6.7712 6.8117 6.8117 6.9295 6.9295 7.0376 7.0376 7.3633 7.3633 7.4098 7.4098 7.6951 7.6951 8.5032 8.5032 8.5562 8.5562 8.6261 8.6261 8.7543 8.7543 8.7773 8.7773 8.9562 8.9562 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 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0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516-0.0000 ( 30274 PWs) bands (ev): -12.3856 -12.3856 -12.3820 -12.3820 -12.3761 -12.3761 -12.3700 -12.3700 -12.3506 -12.3506 -12.3456 -12.3456 -12.3449 -12.3449 -12.3419 -12.3419 -12.1271 -12.1271 -12.1259 -12.1259 -12.1192 -12.1192 -12.1156 -12.1156 -12.0020 -12.0020 -11.9132 -11.9132 -11.8529 -11.8529 -11.8268 -11.8268 -11.7380 -11.7380 -11.7379 -11.7379 -11.7337 -11.7337 -11.7327 -11.7327 -11.7214 -11.7214 -11.7090 -11.7090 -11.6953 -11.6953 -11.6808 -11.6808 -11.3003 -11.3003 -11.2984 -11.2984 -11.2969 -11.2969 -11.2950 -11.2950 -11.2934 -11.2934 -11.2920 -11.2920 -11.2879 -11.2879 -11.2866 -11.2866 -11.0200 -11.0200 -10.9976 -10.9976 -10.9825 -10.9825 -10.9594 -10.9594 -10.9520 -10.9520 -10.9304 -10.9304 -10.9027 -10.9027 -10.8939 -10.8939 -10.8755 -10.8755 -10.8691 -10.8691 -10.8604 -10.8604 -10.8494 -10.8494 -10.8282 -10.8282 -10.8265 -10.8265 -10.8246 -10.8246 -10.8197 -10.8197 -10.8124 -10.8124 -10.7921 -10.7921 -10.7841 -10.7841 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6.8637 6.8637 6.9063 6.9063 7.2690 7.2690 7.3278 7.3278 7.4392 7.4392 7.5117 7.5117 8.5164 8.5164 8.6567 8.6567 8.6749 8.6749 8.7109 8.7109 8.8795 8.8796 9.0825 9.0850 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 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0.0000 k = 0.0000 0.2516 0.2507 ( 30228 PWs) bands (ev): -12.3878 -12.3878 -12.3840 -12.3840 -12.3727 -12.3727 -12.3692 -12.3692 -12.3517 -12.3517 -12.3488 -12.3488 -12.3437 -12.3437 -12.3397 -12.3397 -12.1328 -12.1328 -12.1286 -12.1286 -12.1189 -12.1189 -12.1091 -12.1091 -11.9702 -11.9702 -11.9159 -11.9159 -11.8659 -11.8659 -11.8414 -11.8414 -11.7393 -11.7393 -11.7360 -11.7360 -11.7331 -11.7331 -11.7311 -11.7311 -11.7191 -11.7191 -11.7085 -11.7085 -11.7022 -11.7022 -11.6862 -11.6862 -11.3001 -11.3001 -11.2973 -11.2973 -11.2962 -11.2962 -11.2955 -11.2955 -11.2940 -11.2940 -11.2917 -11.2917 -11.2903 -11.2903 -11.2871 -11.2871 -11.0129 -11.0129 -10.9912 -10.9912 -10.9731 -10.9731 -10.9591 -10.9591 -10.9422 -10.9422 -10.9262 -10.9262 -10.9132 -10.9132 -10.9028 -10.9028 -10.8846 -10.8846 -10.8756 -10.8756 -10.8599 -10.8599 -10.8448 -10.8448 -10.8283 -10.8283 -10.8233 -10.8233 -10.8208 -10.8208 -10.8155 -10.8155 -10.8088 -10.8088 -10.8000 -10.8000 -10.7944 -10.7944 -10.7772 -10.7772 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6.8936 7.1555 7.1555 7.2596 7.2596 7.5172 7.5172 7.6122 7.6122 8.5782 8.5782 8.6297 8.6297 8.6393 8.6393 8.7411 8.7411 8.7734 8.7734 8.9101 8.9101 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 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0.2500-0.0000-0.0000 ( 30294 PWs) bands (ev): -12.3828 -12.3828 -12.3803 -12.3803 -12.3764 -12.3764 -12.3699 -12.3699 -12.3552 -12.3552 -12.3469 -12.3469 -12.3450 -12.3450 -12.3443 -12.3443 -12.1354 -12.1354 -12.1262 -12.1262 -12.1207 -12.1207 -12.1135 -12.1135 -12.0045 -12.0045 -11.8779 -11.8779 -11.8521 -11.8521 -11.8165 -11.8165 -11.7389 -11.7389 -11.7376 -11.7376 -11.7359 -11.7359 -11.7325 -11.7325 -11.7232 -11.7232 -11.7048 -11.7048 -11.6917 -11.6917 -11.6723 -11.6723 -11.3005 -11.3005 -11.2981 -11.2981 -11.2974 -11.2974 -11.2955 -11.2955 -11.2924 -11.2924 -11.2904 -11.2904 -11.2873 -11.2873 -11.2844 -11.2844 -11.0144 -11.0144 -11.0078 -11.0078 -10.9804 -10.9804 -10.9720 -10.9720 -10.9534 -10.9534 -10.9203 -10.9203 -10.9179 -10.9179 -10.8931 -10.8931 -10.8919 -10.8919 -10.8717 -10.8717 -10.8550 -10.8550 -10.8387 -10.8387 -10.8285 -10.8285 -10.8260 -10.8260 -10.8243 -10.8243 -10.8194 -10.8194 -10.8155 -10.8155 -10.8022 -10.8022 -10.7962 -10.7962 -10.7782 -10.7782 -10.7631 -10.7631 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7.1866 7.2699 7.2699 7.4586 7.4586 7.5262 7.5262 8.3923 8.3923 8.5307 8.5307 8.6505 8.6505 8.7475 8.7475 8.8315 8.8317 8.9287 8.9291 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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30269 PWs) bands (ev): -12.3842 -12.3842 -12.3808 -12.3808 -12.3750 -12.3750 -12.3704 -12.3704 -12.3541 -12.3541 -12.3501 -12.3501 -12.3445 -12.3445 -12.3427 -12.3427 -12.1347 -12.1347 -12.1284 -12.1284 -12.1179 -12.1179 -12.1149 -12.1149 -11.9745 -11.9745 -11.9135 -11.9135 -11.8386 -11.8386 -11.8229 -11.8229 -11.7396 -11.7396 -11.7380 -11.7380 -11.7351 -11.7351 -11.7328 -11.7328 -11.7194 -11.7194 -11.7108 -11.7108 -11.6873 -11.6873 -11.6773 -11.6773 -11.3000 -11.3000 -11.2991 -11.2991 -11.2967 -11.2967 -11.2950 -11.2950 -11.2932 -11.2932 -11.2906 -11.2906 -11.2871 -11.2871 -11.2847 -11.2847 -11.0157 -11.0157 -11.0066 -11.0066 -10.9850 -10.9850 -10.9608 -10.9608 -10.9445 -10.9445 -10.9364 -10.9364 -10.9132 -10.9132 -10.9054 -10.9054 -10.8869 -10.8869 -10.8760 -10.8760 -10.8493 -10.8493 -10.8391 -10.8391 -10.8289 -10.8289 -10.8263 -10.8263 -10.8231 -10.8231 -10.8195 -10.8195 -10.8131 -10.8131 -10.8035 -10.8035 -10.7870 -10.7870 -10.7836 -10.7836 -10.7706 -10.7706 -10.7626 -10.7626 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7.4588 7.4588 7.6642 7.6642 8.4098 8.4098 8.4221 8.4221 8.6332 8.6332 8.6587 8.6587 8.8129 8.8130 8.8337 8.8338 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 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(ev): -12.3833 -12.3833 -12.3807 -12.3807 -12.3755 -12.3755 -12.3716 -12.3716 -12.3530 -12.3530 -12.3486 -12.3486 -12.3456 -12.3456 -12.3445 -12.3445 -12.1311 -12.1311 -12.1259 -12.1259 -12.1214 -12.1214 -12.1185 -12.1185 -11.9664 -11.9664 -11.8903 -11.8903 -11.8606 -11.8606 -11.8294 -11.8294 -11.7389 -11.7389 -11.7381 -11.7381 -11.7354 -11.7354 -11.7335 -11.7335 -11.7183 -11.7183 -11.7047 -11.7047 -11.6977 -11.6977 -11.6817 -11.6817 -11.2997 -11.2997 -11.2985 -11.2985 -11.2966 -11.2966 -11.2953 -11.2953 -11.2929 -11.2929 -11.2911 -11.2911 -11.2873 -11.2873 -11.2855 -11.2855 -11.0124 -11.0124 -10.9987 -10.9987 -10.9880 -10.9880 -10.9688 -10.9688 -10.9437 -10.9437 -10.9231 -10.9231 -10.9063 -10.9063 -10.8943 -10.8943 -10.8820 -10.8820 -10.8771 -10.8771 -10.8627 -10.8627 -10.8545 -10.8545 -10.8269 -10.8269 -10.8241 -10.8241 -10.8224 -10.8224 -10.8203 -10.8203 -10.8147 -10.8147 -10.7989 -10.7989 -10.7887 -10.7887 -10.7801 -10.7801 -10.7635 -10.7635 -10.7575 -10.7575 -10.7493 -10.7493 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8.4565 8.5091 8.5091 8.5674 8.5674 8.6598 8.6598 8.7741 8.7741 8.8802 8.8802 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 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8.5586 8.8200 8.8200 8.8327 8.8327 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 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8.7891 8.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7304 ev ! total energy = -1846.65961740 Ry Harris-Foulkes estimate = -1846.65961740 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1200.92404427 Ry hartree contribution = 739.88797896 Ry xc contribution = -486.70113706 Ry ewald contribution = -898.92241503 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaBr2.save init_run : 17.52s CPU 12.73s WALL ( 1 calls) electrons : 580.82s CPU 443.37s WALL ( 1 calls) Called by init_run: wfcinit : 15.50s CPU 11.42s WALL ( 1 calls) potinit : 0.24s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 449.51s CPU 374.41s WALL ( 10 calls) sum_band : 124.55s CPU 64.84s WALL ( 10 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 10 calls) v_h : 0.03s CPU 0.01s WALL ( 10 calls) v_xc : 0.28s CPU 0.15s WALL ( 10 calls) newd : 6.54s CPU 3.98s WALL ( 10 calls) mix_rho : 0.30s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.00s CPU 1.07s WALL ( 252 calls) cegterg : 426.53s CPU 362.31s WALL ( 120 calls) Called by sum_band: sum_band:bec : 5.53s CPU 2.79s WALL ( 120 calls) addusdens : 4.11s CPU 2.79s WALL ( 10 calls) Called by *egterg: h_psi : 259.25s CPU 195.03s WALL ( 533 calls) s_psi : 27.55s CPU 27.49s WALL ( 533 calls) g_psi : 0.74s CPU 0.81s WALL ( 401 calls) cdiaghg : 68.73s CPU 69.64s WALL ( 509 calls) cegterg:over : 29.68s CPU 29.62s WALL ( 401 calls) cegterg:upda : 22.07s CPU 22.60s WALL ( 401 calls) cegterg:last : 10.34s CPU 10.38s WALL ( 120 calls) cdiaghg:chol : 4.65s CPU 4.83s WALL ( 509 calls) cdiaghg:inve : 3.52s CPU 3.57s WALL ( 509 calls) cdiaghg:para : 6.89s CPU 6.87s WALL ( 1018 calls) Called by h_psi: h_psi:vloc : 206.01s CPU 142.29s WALL ( 533 calls) h_psi:vnl : 50.65s CPU 50.81s WALL ( 533 calls) add_vuspsi : 25.11s CPU 25.24s WALL ( 533 calls) General routines calbec : 52.56s CPU 39.36s WALL ( 653 calls) fft : 0.97s CPU 0.51s WALL ( 304 calls) ffts : 0.23s CPU 0.11s WALL ( 80 calls) fftw : 273.25s CPU 172.91s WALL ( 400152 calls) interpolate : 0.39s CPU 0.21s WALL ( 80 calls) Parallel routines fft_scatter : 69.10s CPU 53.23s WALL ( 400536 calls) PWSCF : 10m12.26s CPU 7m56.80s WALL This run was terminated on: 0:32:48 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=