Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:26:39 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 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 47 37 10 2427 1661 248 Max 48 38 11 2436 1692 255 Sum 1711 1343 373 87487 60293 9007 bravais-lattice index = 14 lattice parameter (alat) = 9.5658 a.u. unit-cell volume = 4038.9962 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 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)= 9.565793 celldm(2)= 1.998617 celldm(3)= 2.308771 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 1.998617 0.000000 ) a(3) = ( 0.000000 0.000000 2.308771 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.500346 -0.000000 ) b(3) = ( 0.000000 0.000000 0.433131 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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) As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 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 ) ( -0.9993086 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1543856 ) 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 ) ( 0.9993086 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1543856 ) 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 ) ( -0.9993086 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1543856 ) 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 ) ( 0.9993086 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1543856 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1443769), wk = 0.0444444 k( 3) = ( 0.0000000 0.1667820 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1667820 0.1443769), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1443769), wk = 0.0888889 k( 7) = ( 0.2000000 0.1667820 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1667820 0.1443769), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1443769), wk = 0.0888889 k( 11) = ( 0.4000000 0.1667820 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1667820 0.1443769), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 87487 G-vectors FFT dimensions: ( 36, 72, 80) Smooth grid: 60293 G-vectors FFT dimensions: ( 30, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 428, 144) NL pseudopotentials 1.10 Mb ( 214, 336) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2429) G-vector shells 0.01 Mb ( 1208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.76 Mb ( 428, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.48 Mb ( 336, 2, 144) Arrays for rho mixing 0.95 Mb ( 7776, 8) Initial potential from superposition of free atoms starting charge 119.99197, renormalised to 120.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 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 = 3.03E-04, avg # of iterations = 2.2 total cpu time spent up to now is 16.5 secs total energy = -424.74435630 Ry Harris-Foulkes estimate = -424.87727336 Ry estimated scf accuracy < 0.35453235 Ry iteration # 2 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 4.1 total cpu time spent up to now is 24.7 secs total energy = -424.74732560 Ry Harris-Foulkes estimate = -424.84746497 Ry estimated scf accuracy < 0.17299547 Ry iteration # 3 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.3 secs total energy = -424.78658262 Ry Harris-Foulkes estimate = -424.83057036 Ry estimated scf accuracy < 0.10383499 Ry iteration # 4 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 2.1 total cpu time spent up to now is 38.7 secs total energy = -424.80577689 Ry Harris-Foulkes estimate = -424.81133634 Ry estimated scf accuracy < 0.01199725 Ry iteration # 5 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.6 total cpu time spent up to now is 45.9 secs total energy = -424.80861184 Ry Harris-Foulkes estimate = -424.80939305 Ry estimated scf accuracy < 0.00180891 Ry iteration # 6 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 4.4 total cpu time spent up to now is 53.9 secs total energy = -424.80899061 Ry Harris-Foulkes estimate = -424.80899430 Ry estimated scf accuracy < 0.00001775 Ry iteration # 7 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 61.8 secs total energy = -424.80900021 Ry Harris-Foulkes estimate = -424.80899938 Ry estimated scf accuracy < 0.00000126 Ry iteration # 8 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.3 total cpu time spent up to now is 68.6 secs total energy = -424.80900055 Ry Harris-Foulkes estimate = -424.80900055 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.8 total cpu time spent up to now is 75.7 secs total energy = -424.80900060 Ry Harris-Foulkes estimate = -424.80900061 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 82.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7607 PWs) bands (ev): -9.3339 -9.3339 -9.0889 -9.0889 -8.5026 -8.5026 -8.4849 -8.4849 -8.2555 -8.2555 -8.2504 -8.2504 -7.7083 -7.7083 -7.5101 -7.5101 -7.4043 -7.4043 -7.1027 -7.1027 -7.0551 -7.0551 -6.7895 -6.7895 -5.0997 -5.0997 -5.0680 -5.0680 -4.3924 -4.3924 -4.3570 -4.3570 -3.7232 -3.7232 -3.7195 -3.7195 -2.5680 -2.5680 -2.4421 -2.4421 -2.2561 -2.2561 -1.9706 -1.9706 -1.8967 -1.8967 -1.4356 -1.4356 0.3125 0.3125 0.4861 0.4861 0.5894 0.5894 0.6789 0.6789 0.8650 0.8650 1.1353 1.1353 1.1898 1.1898 1.2548 1.2548 1.3414 1.3414 1.5519 1.5519 1.7307 1.7307 1.8236 1.8236 1.9109 1.9109 2.0525 2.0525 2.1182 2.1182 2.4290 2.4290 2.4580 2.4580 2.5506 2.5506 2.6118 2.6118 2.6542 2.6542 2.6794 2.6794 2.7166 2.7166 2.8025 2.8025 2.8450 2.8450 3.0453 3.0453 3.3860 3.3860 3.3998 3.3998 3.5063 3.5063 3.5298 3.5298 3.8157 3.8157 3.8483 3.8483 3.9301 3.9301 4.0799 4.0799 4.3852 4.3852 4.5201 4.5201 4.6480 4.6480 6.1609 6.1609 6.4334 6.4334 6.8229 6.8229 6.8767 6.8767 6.9543 6.9543 7.0194 7.0194 7.0425 7.0425 7.0494 7.0494 7.1466 7.1466 7.2392 7.2392 7.2565 7.2565 7.3577 7.3577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1444 ( 7502 PWs) bands (ev): -9.2846 -9.2846 -9.1658 -9.1658 -8.4407 -8.4407 -8.4321 -8.4321 -8.3309 -8.3309 -8.3103 -8.3103 -7.6145 -7.6145 -7.4673 -7.4673 -7.4086 -7.4086 -7.2037 -7.2037 -6.9864 -6.9864 -6.8527 -6.8527 -5.0919 -5.0919 -5.0761 -5.0761 -4.3834 -4.3834 -4.3657 -4.3657 -3.7225 -3.7225 -3.7207 -3.7207 -2.5352 -2.5352 -2.4725 -2.4725 -2.0649 -2.0649 -1.9535 -1.9535 -1.9165 -1.9165 -1.6587 -1.6587 0.3595 0.3595 0.4504 0.4504 0.5825 0.5825 0.6237 0.6237 0.9447 0.9447 1.1038 1.1038 1.2337 1.2337 1.3035 1.3035 1.3512 1.3512 1.5168 1.5168 1.6117 1.6117 1.8497 1.8497 2.0293 2.0293 2.1404 2.1404 2.2975 2.2975 2.3091 2.3091 2.4447 2.4447 2.4759 2.4759 2.6522 2.6522 2.6942 2.6942 2.7390 2.7390 2.7656 2.7656 2.7799 2.7799 2.8882 2.8882 2.9972 2.9972 3.1343 3.1343 3.2551 3.2551 3.3392 3.3392 3.5810 3.5810 3.6476 3.6476 3.8162 3.8162 4.0706 4.0706 4.2586 4.2586 4.3438 4.3438 4.5730 4.5730 4.6617 4.6617 6.5031 6.5031 6.6349 6.6349 6.8658 6.8658 6.9309 6.9309 6.9520 6.9520 6.9883 6.9883 7.0411 7.0411 7.0960 7.0960 7.1680 7.1680 7.2445 7.2445 7.2608 7.2608 7.3584 7.3584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1668-0.0000 ( 7515 PWs) bands (ev): -9.2260 -9.2260 -8.9836 -8.9836 -8.9211 -8.9211 -8.6843 -8.6843 -8.1056 -8.1056 -7.8353 -7.8353 -7.8214 -7.8214 -7.5211 -7.5211 -7.3552 -7.3552 -7.1382 -7.1382 -6.9651 -6.9651 -6.8239 -6.8239 -5.0444 -5.0444 -5.0290 -5.0290 -4.8000 -4.8000 -4.7315 -4.7315 -3.2863 -3.2863 -3.2083 -3.2083 -2.7580 -2.7580 -2.7226 -2.7226 -2.1953 -2.1953 -2.0493 -2.0493 -1.6682 -1.6682 -1.4761 -1.4761 0.3260 0.3260 0.5747 0.5747 0.5913 0.5913 0.6361 0.6361 1.1630 1.1630 1.2132 1.2132 1.2753 1.2753 1.3743 1.3743 1.4678 1.4678 1.5735 1.5735 1.5872 1.5872 1.7862 1.7862 1.8619 1.8619 1.9107 1.9107 1.9642 1.9642 2.0347 2.0347 2.1309 2.1309 2.2549 2.2549 2.3081 2.3081 2.3989 2.3989 2.6436 2.6436 2.6856 2.6856 3.0350 3.0350 3.1694 3.1694 3.2693 3.2693 3.3453 3.3453 3.4102 3.4102 3.6510 3.6510 3.8309 3.8309 3.8495 3.8495 3.8845 3.8845 3.9346 3.9346 4.1030 4.1030 4.3575 4.3575 4.4818 4.4818 4.5406 4.5406 6.3359 6.3359 6.6082 6.6082 6.6400 6.6400 6.8370 6.8370 6.8494 6.8494 6.8837 6.8837 6.9318 6.9318 7.2588 7.2588 7.3778 7.3778 7.4953 7.4955 7.5519 7.5519 7.7470 7.8199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1668 0.1444 ( 7527 PWs) bands (ev): -9.1786 -9.1786 -9.0646 -9.0646 -8.8622 -8.8622 -8.7512 -8.7512 -8.0348 -8.0348 -7.9110 -7.9110 -7.7219 -7.7219 -7.5826 -7.5826 -7.2771 -7.2771 -7.1415 -7.1415 -6.9821 -6.9821 -6.8849 -6.8849 -5.0425 -5.0425 -5.0327 -5.0327 -4.7843 -4.7843 -4.7495 -4.7495 -3.2676 -3.2676 -3.2282 -3.2282 -2.7466 -2.7466 -2.7246 -2.7246 -2.0249 -2.0249 -1.9602 -1.9602 -1.7645 -1.7645 -1.6644 -1.6644 0.3845 0.3845 0.5135 0.5135 0.5897 0.5897 0.6171 0.6171 1.1980 1.1980 1.2268 1.2268 1.3201 1.3201 1.3523 1.3523 1.4730 1.4730 1.5497 1.5497 1.5685 1.5685 1.7964 1.7964 1.8221 1.8221 1.9011 1.9011 1.9534 1.9534 2.0380 2.0380 2.1147 2.1147 2.1795 2.1795 2.2955 2.2955 2.3886 2.3886 2.7786 2.7786 2.8643 2.8643 3.1627 3.1627 3.2323 3.2323 3.3145 3.3145 3.3595 3.3595 3.4649 3.4649 3.5650 3.5650 3.5927 3.5927 3.7404 3.7404 3.7704 3.7704 4.0100 4.0100 4.0857 4.0857 4.1895 4.1895 4.5255 4.5255 4.6098 4.6098 6.4670 6.4670 6.5692 6.5692 6.7743 6.7743 6.8604 6.8604 6.8956 6.8956 7.0184 7.0184 7.0818 7.0818 7.1471 7.1471 7.2573 7.2573 7.4713 7.4713 7.5371 7.5371 7.7257 7.7257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 7527 PWs) bands (ev): -9.2043 -9.2043 -8.9803 -8.9803 -8.4461 -8.4461 -8.4384 -8.4384 -8.2666 -8.2666 -8.2230 -8.2230 -7.6785 -7.6785 -7.4344 -7.4344 -7.3663 -7.3663 -7.0695 -7.0695 -6.9651 -6.9651 -6.8236 -6.8236 -5.6297 -5.6297 -5.5537 -5.5537 -4.7195 -4.7195 -4.6543 -4.6543 -3.3101 -3.3101 -3.2010 -3.2010 -2.6639 -2.6639 -2.5373 -2.5373 -2.3461 -2.3461 -2.2726 -2.2726 -2.0299 -2.0299 -1.4995 -1.4995 0.2361 0.2361 0.3681 0.3681 0.4941 0.4941 0.7171 0.7171 0.9237 0.9237 1.0812 1.0812 1.2778 1.2778 1.5327 1.5327 1.6204 1.6204 1.6558 1.6558 1.7607 1.7607 1.7845 1.7845 1.9863 1.9863 2.0901 2.0901 2.1687 2.1687 2.2089 2.2089 2.3184 2.3184 2.3890 2.3890 2.4163 2.4163 2.4328 2.4328 2.5429 2.5429 2.5926 2.5926 2.7124 2.7124 3.0555 3.0555 3.1627 3.1627 3.2229 3.2229 3.4573 3.4573 3.4763 3.4763 3.8115 3.8115 3.9322 3.9322 4.0115 4.0115 4.1150 4.1150 4.1673 4.1673 4.3893 4.3893 4.5751 4.5751 4.6380 4.6380 6.3393 6.3393 6.3853 6.3853 6.6616 6.6616 6.9856 6.9856 7.1083 7.1083 7.3282 7.3282 7.3815 7.3815 7.4349 7.4349 7.5299 7.5299 7.5365 7.5366 7.7432 7.7432 7.7991 7.7991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1444 ( 7516 PWs) bands (ev): -9.1588 -9.1588 -9.0500 -9.0500 -8.4100 -8.4100 -8.3768 -8.3768 -8.3215 -8.3215 -8.2713 -8.2713 -7.6081 -7.6081 -7.4895 -7.4895 -7.2832 -7.2832 -7.1220 -7.1220 -6.9466 -6.9466 -6.8641 -6.8641 -5.6115 -5.6115 -5.5734 -5.5734 -4.7040 -4.7040 -4.6712 -4.6712 -3.2871 -3.2871 -3.2319 -3.2319 -2.6551 -2.6551 -2.5941 -2.5941 -2.2791 -2.2791 -2.2446 -2.2446 -1.9117 -1.9117 -1.6475 -1.6475 0.2823 0.2823 0.3483 0.3483 0.4949 0.4949 0.6288 0.6288 0.9223 0.9223 0.9507 0.9507 1.4131 1.4131 1.5097 1.5097 1.5628 1.5628 1.7347 1.7347 1.8056 1.8056 1.9043 1.9043 1.9259 1.9259 2.0509 2.0509 2.1430 2.1430 2.1900 2.1900 2.2338 2.2338 2.2964 2.2964 2.4380 2.4380 2.4744 2.4744 2.6295 2.6295 2.6741 2.6741 2.8911 2.8911 3.0696 3.0696 3.1301 3.1301 3.3629 3.3629 3.3985 3.3985 3.5226 3.5226 3.6213 3.6213 3.8267 3.8267 4.0403 4.0403 4.1158 4.1158 4.1716 4.1716 4.3386 4.3386 4.4428 4.4428 4.6409 4.6409 6.4160 6.4160 6.4868 6.4868 6.7658 6.7658 7.0663 7.0663 7.1535 7.1535 7.2591 7.2591 7.3449 7.3449 7.4056 7.4056 7.4696 7.4696 7.5582 7.5582 7.6493 7.6493 7.6731 7.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1668-0.0000 ( 7518 PWs) bands (ev): -9.1050 -9.1050 -8.8859 -8.8859 -8.8269 -8.8269 -8.6211 -8.6211 -8.0784 -8.0784 -7.8583 -7.8583 -7.8040 -7.8040 -7.5587 -7.5587 -7.2605 -7.2605 -7.0974 -7.0974 -6.9251 -6.9251 -6.8438 -6.8438 -5.4462 -5.4462 -5.4147 -5.4147 -5.0036 -5.0036 -4.9902 -4.9902 -3.0652 -3.0652 -3.0465 -3.0465 -2.7923 -2.7923 -2.7769 -2.7769 -2.2003 -2.2003 -2.0556 -2.0556 -1.9358 -1.9358 -1.5983 -1.5983 0.3646 0.3646 0.5585 0.5585 0.6016 0.6016 0.9468 0.9468 0.9612 0.9612 1.0154 1.0154 1.0946 1.0946 1.1294 1.1294 1.2979 1.2979 1.3398 1.3398 1.4145 1.4145 1.5551 1.5551 1.8745 1.8745 1.9382 1.9382 2.1219 2.1219 2.1863 2.1863 2.2861 2.2861 2.4708 2.4708 2.5302 2.5302 2.7709 2.7709 2.7952 2.7952 2.8784 2.8784 2.9020 2.9020 3.1475 3.1475 3.3400 3.3400 3.4887 3.4887 3.5514 3.5514 3.7394 3.7394 3.8019 3.8019 3.8945 3.8945 4.0135 4.0135 4.0578 4.0578 4.1841 4.1841 4.2403 4.2403 4.3766 4.3766 4.4425 4.4425 6.3366 6.3366 6.5853 6.5853 6.6288 6.6288 7.0884 7.0884 7.1656 7.1656 7.2193 7.2193 7.2656 7.2656 7.3190 7.3190 7.4266 7.4266 7.5006 7.5006 7.5920 7.5920 7.8068 7.8068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1668 0.1444 ( 7524 PWs) bands (ev): -9.0621 -9.0621 -8.9587 -8.9587 -8.7740 -8.7740 -8.6759 -8.6759 -8.0218 -8.0218 -7.9199 -7.9199 -7.7254 -7.7254 -7.6073 -7.6073 -7.1968 -7.1968 -7.0964 -7.0964 -6.9456 -6.9456 -6.8849 -6.8849 -5.4464 -5.4464 -5.4189 -5.4189 -5.0056 -5.0056 -4.9914 -4.9914 -3.0628 -3.0628 -3.0493 -3.0493 -2.8166 -2.8166 -2.7442 -2.7442 -2.1709 -2.1709 -2.0670 -2.0670 -1.8419 -1.8419 -1.6837 -1.6837 0.4030 0.4030 0.5178 0.5178 0.6467 0.6467 0.8175 0.8175 0.8853 0.8853 0.9646 0.9646 1.1044 1.1044 1.1673 1.1673 1.2657 1.2657 1.3315 1.3315 1.4314 1.4314 1.5776 1.5776 1.7581 1.7581 1.9818 1.9818 2.1240 2.1240 2.2289 2.2289 2.4153 2.4153 2.4927 2.4927 2.6589 2.6589 2.7244 2.7244 2.8315 2.8315 2.9188 2.9188 2.9990 2.9990 3.2773 3.2773 3.3467 3.3467 3.4429 3.4429 3.5447 3.5447 3.5993 3.5993 3.7075 3.7075 3.8282 3.8282 3.9206 3.9206 4.0444 4.0444 4.0941 4.0941 4.2332 4.2332 4.4850 4.4850 4.6013 4.6013 6.2345 6.2345 6.4076 6.4076 6.7940 6.7940 6.9008 6.9008 7.0682 7.0682 7.2010 7.2010 7.2474 7.2474 7.3646 7.3646 7.4700 7.4700 7.5189 7.5189 7.6378 7.6378 7.7953 7.7953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7504 PWs) bands (ev): -8.8864 -8.8864 -8.7603 -8.7603 -8.4125 -8.4125 -8.3708 -8.3708 -8.3006 -8.3006 -8.2105 -8.2105 -7.6035 -7.6035 -7.5122 -7.5122 -7.0029 -7.0029 -6.9988 -6.9988 -6.9119 -6.9119 -6.8017 -6.8017 -6.1810 -6.1810 -6.1373 -6.1373 -5.3083 -5.3083 -5.2089 -5.2089 -2.9970 -2.9970 -2.8791 -2.8791 -2.7039 -2.7039 -2.6405 -2.6405 -2.5371 -2.5371 -2.4734 -2.4734 -1.8285 -1.8285 -1.6055 -1.6055 0.3464 0.3464 0.4754 0.4754 0.5140 0.5140 0.5338 0.5338 0.7126 0.7126 0.7725 0.7725 1.0245 1.0245 1.3169 1.3169 1.3348 1.3348 1.4056 1.4056 1.4097 1.4097 1.4797 1.4797 1.7157 1.7157 1.8092 1.8092 1.9953 1.9953 2.0443 2.0443 2.3414 2.3414 2.3651 2.3651 2.7539 2.7539 2.8420 2.8420 2.9306 2.9306 3.1499 3.1499 3.2485 3.2485 3.3363 3.3363 3.5937 3.5937 3.6245 3.6245 3.7025 3.7025 3.7756 3.7756 3.8340 3.8340 3.8884 3.8884 4.0040 4.0040 4.0642 4.0642 4.3100 4.3100 4.4179 4.4179 4.4723 4.4723 4.6171 4.6171 6.4265 6.4265 6.5282 6.5282 6.7906 6.7906 7.1230 7.1230 7.3439 7.3439 7.3919 7.3919 7.6030 7.6030 7.8186 7.8186 7.8484 7.8484 8.1197 8.1197 8.1841 8.1841 8.2177 8.2177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1444 ( 7529 PWs) bands (ev): -8.8582 -8.8582 -8.7956 -8.7956 -8.4050 -8.4050 -8.3864 -8.3864 -8.2704 -8.2704 -8.2280 -8.2280 -7.5820 -7.5820 -7.5366 -7.5366 -6.9939 -6.9939 -6.9929 -6.9929 -6.8925 -6.8925 -6.8355 -6.8355 -6.1646 -6.1646 -6.1417 -6.1417 -5.2889 -5.2889 -5.2386 -5.2386 -2.9809 -2.9809 -2.9225 -2.9225 -2.6918 -2.6918 -2.6600 -2.6600 -2.4952 -2.4952 -2.4625 -2.4625 -1.7788 -1.7788 -1.6661 -1.6661 0.2976 0.2976 0.3656 0.3656 0.5272 0.5272 0.5406 0.5406 0.5899 0.5899 0.6819 0.6819 1.1382 1.1382 1.2622 1.2622 1.4567 1.4567 1.4976 1.4976 1.5246 1.5246 1.6276 1.6276 1.7474 1.7474 1.9032 1.9032 2.0391 2.0391 2.1944 2.1944 2.2120 2.2120 2.4194 2.4194 2.8021 2.8021 2.8679 2.8679 2.9405 2.9405 3.0935 3.0935 3.1577 3.1577 3.2299 3.2299 3.2995 3.2995 3.4088 3.4088 3.6572 3.6572 3.7056 3.7056 3.7958 3.7958 3.8840 3.8840 4.0140 4.0140 4.0593 4.0593 4.2985 4.2985 4.3868 4.3868 4.5650 4.5650 4.6636 4.6636 6.5790 6.5790 6.7240 6.7240 6.9835 6.9835 7.1428 7.1428 7.4985 7.4985 7.6220 7.6220 7.6914 7.6914 7.7321 7.7321 7.7822 7.7822 7.9271 7.9271 8.1744 8.1744 8.2556 8.2556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1668-0.0000 ( 7509 PWs) bands (ev): -8.8188 -8.8188 -8.7043 -8.7043 -8.6327 -8.6327 -8.5480 -8.5480 -8.0380 -8.0380 -7.9688 -7.9688 -7.7401 -7.7401 -7.6570 -7.6570 -7.0495 -7.0495 -7.0045 -7.0045 -6.9228 -6.9228 -6.8942 -6.8942 -5.8822 -5.8822 -5.8724 -5.8724 -5.4698 -5.4698 -5.4193 -5.4193 -2.9488 -2.9488 -2.8968 -2.8968 -2.8496 -2.8496 -2.8300 -2.8300 -2.2368 -2.2368 -2.1829 -2.1829 -1.9609 -1.9609 -1.7977 -1.7977 0.3701 0.3701 0.4929 0.4929 0.5150 0.5150 0.5259 0.5259 0.5984 0.5984 0.8077 0.8077 0.8939 0.8939 1.0518 1.0518 1.1834 1.1834 1.3025 1.3025 1.5377 1.5377 1.6499 1.6499 1.8161 1.8161 1.8927 1.8927 2.2677 2.2677 2.3037 2.3037 2.4681 2.4681 2.6982 2.6982 2.7333 2.7333 2.9256 2.9256 3.0138 3.0138 3.1355 3.1355 3.2374 3.2374 3.3088 3.3088 3.4441 3.4441 3.5465 3.5465 3.6037 3.6037 3.6705 3.6705 3.7083 3.7083 3.8270 3.8270 3.9106 3.9106 3.9456 3.9456 4.3226 4.3226 4.3793 4.3793 4.4511 4.4511 4.4618 4.4618 6.6026 6.6026 6.8005 6.8005 6.9564 6.9564 7.2172 7.2172 7.3358 7.3358 7.4954 7.4954 7.5912 7.5912 7.6597 7.6597 7.7191 7.7191 7.8531 7.8531 7.9915 7.9915 8.1308 8.1308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1668 0.1444 ( 7521 PWs) bands (ev): -8.7943 -8.7943 -8.7390 -8.7390 -8.6080 -8.6080 -8.5673 -8.5673 -8.0408 -8.0408 -7.9631 -7.9631 -7.7379 -7.7379 -7.6576 -7.6576 -7.0476 -7.0476 -7.0210 -7.0210 -6.9121 -6.9121 -6.8866 -6.8866 -5.8862 -5.8862 -5.8681 -5.8681 -5.4622 -5.4622 -5.4280 -5.4280 -2.9566 -2.9566 -2.9148 -2.9148 -2.8943 -2.8943 -2.8066 -2.8066 -2.2485 -2.2485 -2.1574 -2.1574 -1.9099 -1.9099 -1.7782 -1.7782 0.2687 0.2687 0.3726 0.3726 0.4016 0.4016 0.4681 0.4681 0.5356 0.5356 0.9654 0.9654 1.0587 1.0587 1.1440 1.1440 1.2039 1.2039 1.3929 1.3929 1.5278 1.5278 1.7173 1.7173 1.8760 1.8760 1.9755 1.9755 2.2833 2.2833 2.3633 2.3633 2.4425 2.4425 2.6460 2.6460 2.7670 2.7670 2.8130 2.8130 2.9463 2.9463 2.9864 2.9864 3.1522 3.1522 3.2141 3.2141 3.3039 3.3039 3.4939 3.4939 3.5599 3.5599 3.6103 3.6103 3.7558 3.7558 3.8335 3.8335 3.9608 3.9608 4.2017 4.2017 4.2571 4.2571 4.3938 4.3938 4.5058 4.5058 4.5881 4.5881 6.4406 6.4406 6.8197 6.8197 6.8949 6.8949 7.3025 7.3025 7.3917 7.3917 7.4668 7.4668 7.5763 7.5763 7.6411 7.6411 7.6973 7.6973 7.8588 7.8588 8.0454 8.0454 8.3019 8.3019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0122 ev ! total energy = -424.80900061 Ry Harris-Foulkes estimate = -424.80900061 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 32.34044524 Ry hartree contribution = 35.60082620 Ry xc contribution = -196.41728831 Ry ewald contribution = -296.33298374 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file GeAsSe.save init_run : 6.06s CPU 3.20s WALL ( 1 calls) electrons : 124.74s CPU 77.66s WALL ( 1 calls) Called by init_run: wfcinit : 5.36s CPU 2.80s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 105.90s CPU 67.75s WALL ( 11 calls) sum_band : 17.88s CPU 9.39s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.12s CPU 0.06s WALL ( 11 calls) newd : 0.65s CPU 0.33s WALL ( 11 calls) mix_rho : 0.09s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.19s WALL ( 276 calls) cegterg : 103.21s CPU 66.32s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.22s CPU 0.62s WALL ( 132 calls) addusdens : 0.34s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 62.71s CPU 35.94s WALL ( 511 calls) s_psi : 7.87s CPU 4.69s WALL ( 511 calls) g_psi : 0.18s CPU 0.09s WALL ( 367 calls) cdiaghg : 21.28s CPU 17.54s WALL ( 487 calls) cegterg:over : 4.80s CPU 3.62s WALL ( 367 calls) cegterg:upda : 4.56s CPU 2.86s WALL ( 367 calls) cegterg:last : 1.02s CPU 1.00s WALL ( 132 calls) cdiaghg:chol : 1.36s CPU 1.08s WALL ( 487 calls) cdiaghg:inve : 0.99s CPU 0.82s WALL ( 487 calls) cdiaghg:para : 1.64s CPU 1.45s WALL ( 974 calls) Called by h_psi: h_psi:vloc : 44.88s CPU 25.56s WALL ( 511 calls) h_psi:vnl : 17.51s CPU 10.21s WALL ( 511 calls) add_vuspsi : 8.60s CPU 4.94s WALL ( 511 calls) General routines calbec : 12.91s CPU 7.32s WALL ( 643 calls) fft : 0.28s CPU 0.16s WALL ( 335 calls) ffts : 0.07s CPU 0.03s WALL ( 88 calls) fftw : 52.31s CPU 29.26s WALL ( 246600 calls) interpolate : 0.13s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 23.90s CPU 13.74s WALL ( 247023 calls) PWSCF : 2m14.28s CPU 1m26.35s WALL This run was terminated on: 20:28: 5 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=