Program PWSCF v.5.1.1 starts on 21Jul2015 at 7:24:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 27 8 827 571 94 Max 36 28 9 829 588 97 Sum 1671 1307 395 39761 27757 4607 bravais-lattice index = 14 lattice parameter (alat) = 12.2870 a.u. unit-cell volume = 879.1654 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.286989 celldm(2)= 1.000000 celldm(3)= 0.661335 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.697424 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.697424 0.716659 0.000000 ) a(3) = ( 0.000000 0.000000 0.661335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.973161 -0.000000 ) b(2) = ( 0.000000 1.395364 -0.000000 ) b(3) = ( 0.000000 0.000000 1.512092 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3306677 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3306677 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3024184), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.6048368), wk = 0.0160000 k( 4) = ( 0.0000000 0.2790729 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2790729 0.3024184), wk = 0.0320000 k( 6) = ( 0.0000000 0.2790729 0.6048368), wk = 0.0320000 k( 7) = ( 0.0000000 0.5581458 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5581458 0.3024184), wk = 0.0320000 k( 9) = ( 0.0000000 0.5581458 0.6048368), wk = 0.0320000 k( 10) = ( 0.2000000 0.1946321 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1946321 0.3024184), wk = 0.0320000 k( 12) = ( 0.2000000 0.1946321 0.6048368), wk = 0.0320000 k( 13) = ( 0.2000000 0.4737050 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4737050 0.3024184), wk = 0.0320000 k( 15) = ( 0.2000000 0.4737050 0.6048368), wk = 0.0320000 k( 16) = ( 0.2000000 0.7527779 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7527779 0.3024184), wk = 0.0320000 k( 18) = ( 0.2000000 0.7527779 0.6048368), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3635136 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3635136 0.3024184), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3635136 0.6048368), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0844407 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0844407 0.3024184), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0844407 0.6048368), wk = 0.0320000 k( 25) = ( 0.4000000 0.3892643 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3892643 0.3024184), wk = 0.0320000 k( 27) = ( 0.4000000 0.3892643 0.6048368), wk = 0.0320000 k( 28) = ( 0.4000000 0.6683372 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6683372 0.3024184), wk = 0.0320000 k( 30) = ( 0.4000000 0.6683372 0.6048368), wk = 0.0320000 k( 31) = ( 0.4000000 0.9474100 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.9474100 0.3024184), wk = 0.0320000 k( 33) = ( 0.4000000 0.9474100 0.6048368), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1688815 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1688815 0.3024184), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1688815 0.6048368), wk = 0.0320000 k( 37) = ( 0.4000000 0.1101914 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.1101914 0.3024184), wk = 0.0320000 k( 39) = ( 0.4000000 0.1101914 0.6048368), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 39761 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 27757 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 36) NL pseudopotentials 0.11 Mb ( 74, 98) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 828) G-vector shells 0.00 Mb ( 423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 148, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 98, 2, 36) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 27.96452, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 38.9 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.6 total cpu time spent up to now is 53.1 secs total energy = -149.32604775 Ry Harris-Foulkes estimate = -149.36074209 Ry estimated scf accuracy < 0.11337223 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.8 total cpu time spent up to now is 58.7 secs total energy = -149.33912934 Ry Harris-Foulkes estimate = -149.34090370 Ry estimated scf accuracy < 0.01617598 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 3.5 total cpu time spent up to now is 63.9 secs total energy = -149.33917640 Ry Harris-Foulkes estimate = -149.33971074 Ry estimated scf accuracy < 0.00653899 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 2.1 total cpu time spent up to now is 68.5 secs total energy = -149.33955508 Ry Harris-Foulkes estimate = -149.33957660 Ry estimated scf accuracy < 0.00035872 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 6.0 total cpu time spent up to now is 75.8 secs total energy = -149.33960122 Ry Harris-Foulkes estimate = -149.33961016 Ry estimated scf accuracy < 0.00007436 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 80.8 secs total energy = -149.33961034 Ry Harris-Foulkes estimate = -149.33961415 Ry estimated scf accuracy < 0.00001162 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 2.4 total cpu time spent up to now is 85.9 secs total energy = -149.33961329 Ry Harris-Foulkes estimate = -149.33961343 Ry estimated scf accuracy < 0.00000232 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 90.7 secs total energy = -149.33961354 Ry Harris-Foulkes estimate = -149.33961356 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 96.7 secs total energy = -149.33961361 Ry Harris-Foulkes estimate = -149.33961365 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 101.7 secs total energy = -149.33961362 Ry Harris-Foulkes estimate = -149.33961363 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.44E-11, avg # of iterations = 2.1 total cpu time spent up to now is 106.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3477 PWs) bands (ev): -20.1045 -20.1045 -19.9914 -19.9914 -6.8700 -6.8700 -6.5496 -6.5496 -5.0429 -5.0429 -4.7633 -4.7633 -4.5583 -4.5583 -4.3976 -4.3976 -1.6940 -1.6940 2.2178 2.2178 6.3390 6.3390 6.5951 6.5951 6.6324 6.6324 7.4589 7.4589 9.3128 9.3128 9.5003 9.5003 9.5639 9.5639 10.4419 10.4419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3024 ( 3484 PWs) bands (ev): -20.0857 -20.0857 -19.9940 -19.9940 -6.8618 -6.8618 -6.6073 -6.6073 -4.9977 -4.9977 -4.8263 -4.8263 -4.6137 -4.6137 -4.5278 -4.5278 -1.3414 -1.3414 1.9655 1.9655 5.3936 5.3936 6.3047 6.3047 6.9744 6.9744 8.2027 8.2027 8.6299 8.6299 8.6619 8.6619 9.9714 9.9714 10.0449 10.0449 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6048 ( 3466 PWs) bands (ev): -20.0441 -20.0441 -20.0090 -20.0090 -6.8289 -6.8289 -6.7350 -6.7350 -4.9601 -4.9601 -4.8425 -4.8425 -4.7826 -4.7826 -4.6472 -4.6472 -0.4129 -0.4129 0.8797 0.8797 5.3783 5.3783 6.3847 6.3847 6.5057 6.5057 6.9802 6.9802 8.0607 8.0607 8.6111 8.6111 10.6584 10.6584 10.8706 10.8706 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 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2791-0.0000 ( 3463 PWs) bands (ev): -20.0938 -20.0938 -19.9996 -19.9996 -6.8543 -6.8543 -6.6048 -6.6048 -5.0195 -5.0195 -4.7938 -4.7938 -4.6393 -4.6393 -4.4114 -4.4114 -1.4756 -1.4756 2.3617 2.3617 5.5207 5.5207 6.4646 6.4646 7.4472 7.4472 7.6029 7.6029 8.3061 8.3061 9.5517 9.5517 9.9837 9.9837 10.3409 10.3409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2791 0.3024 ( 3481 PWs) bands (ev): -20.0768 -20.0768 -20.0003 -20.0003 -6.8502 -6.8502 -6.6506 -6.6506 -4.9920 -4.9920 -4.8286 -4.8286 -4.7091 -4.7091 -4.5048 -4.5048 -1.1975 -1.1975 1.9850 1.9850 5.4555 5.4555 5.9158 5.9158 7.1852 7.1852 7.7892 7.7892 8.7041 8.7041 9.1708 9.1708 10.0809 10.0809 10.1401 10.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2791 0.6048 ( 3480 PWs) bands (ev): -20.0399 -20.0399 -20.0106 -20.0106 -6.8296 -6.8296 -6.7551 -6.7551 -4.9798 -4.9798 -4.8835 -4.8835 -4.7635 -4.7635 -4.6332 -4.6332 -0.4040 -0.4040 0.8052 0.8052 5.5342 5.5342 6.3478 6.3478 6.5943 6.5943 7.1719 7.1719 8.2029 8.2029 8.6292 8.6292 10.5416 10.5416 10.7285 10.7285 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5581-0.0000 ( 3451 PWs) bands (ev): -20.0703 -20.0703 -20.0192 -20.0192 -6.8163 -6.8163 -6.7110 -6.7110 -4.9853 -4.9853 -4.9164 -4.9164 -4.6288 -4.6288 -4.4480 -4.4480 -1.1979 -1.1979 2.6335 2.6335 5.3260 5.3260 6.2124 6.2124 6.9054 6.9054 7.3940 7.3940 8.6974 8.6974 9.3604 9.3604 9.4497 9.4497 10.7247 10.7253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5581 0.3024 ( 3471 PWs) bands (ev): -20.0573 -20.0573 -20.0158 -20.0158 -6.8207 -6.8207 -6.7335 -6.7335 -5.0195 -5.0195 -4.8604 -4.8604 -4.7287 -4.7287 -4.5147 -4.5147 -0.9987 -0.9987 1.9950 1.9950 5.6117 5.6117 5.9151 5.9151 6.8710 6.8710 7.4253 7.4253 8.7056 8.7056 9.1962 9.1962 10.0104 10.0104 10.9017 10.9017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5581 0.6048 ( 3486 PWs) bands (ev): -20.0312 -20.0312 -20.0153 -20.0153 -6.8258 -6.8258 -6.7915 -6.7915 -5.0196 -5.0196 -4.9156 -4.9156 -4.7449 -4.7449 -4.6299 -4.6299 -0.3718 -0.3718 0.7056 0.7056 5.7271 5.7271 6.1596 6.1596 6.6571 6.6571 7.3845 7.3845 8.5563 8.5563 8.8541 8.8541 10.6436 10.6436 11.2140 11.2140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1946-0.0000 ( 3463 PWs) bands (ev): -20.0938 -20.0938 -19.9996 -19.9996 -6.8543 -6.8543 -6.6048 -6.6048 -5.0195 -5.0195 -4.7938 -4.7938 -4.6393 -4.6393 -4.4114 -4.4114 -1.4756 -1.4756 2.3617 2.3617 5.5207 5.5207 6.4646 6.4646 7.4472 7.4472 7.6029 7.6029 8.3061 8.3061 9.5517 9.5517 9.9837 9.9837 10.3409 10.3409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1946 0.3024 ( 3481 PWs) bands (ev): -20.0768 -20.0768 -20.0003 -20.0003 -6.8502 -6.8502 -6.6506 -6.6506 -4.9920 -4.9920 -4.8286 -4.8286 -4.7091 -4.7091 -4.5048 -4.5048 -1.1975 -1.1975 1.9850 1.9850 5.4555 5.4555 5.9158 5.9158 7.1852 7.1852 7.7892 7.7892 8.7041 8.7041 9.1708 9.1708 10.0809 10.0809 10.1401 10.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1946 0.6048 ( 3480 PWs) bands (ev): -20.0399 -20.0399 -20.0106 -20.0106 -6.8296 -6.8296 -6.7551 -6.7551 -4.9798 -4.9798 -4.8835 -4.8835 -4.7635 -4.7635 -4.6332 -4.6332 -0.4040 -0.4040 0.8052 0.8052 5.5342 5.5342 6.3478 6.3478 6.5943 6.5943 7.1719 7.1719 8.2029 8.2029 8.6292 8.6292 10.5416 10.5416 10.7285 10.7285 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4737-0.0000 ( 3453 PWs) bands (ev): -20.0757 -20.0757 -20.0137 -20.0137 -6.8283 -6.8283 -6.6948 -6.6948 -4.9871 -4.9871 -4.9006 -4.9006 -4.6669 -4.6669 -4.4239 -4.4239 -1.2115 -1.2115 2.6565 2.6565 5.0928 5.0928 6.2383 6.2383 6.9835 6.9835 7.6149 7.6149 8.7129 8.7129 9.5459 9.5459 9.8756 9.8756 10.2372 10.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4737 0.3024 ( 3473 PWs) bands (ev): -20.0617 -20.0617 -20.0114 -20.0114 -6.8292 -6.8292 -6.7205 -6.7205 -5.0095 -5.0095 -4.8528 -4.8528 -4.7493 -4.7493 -4.5118 -4.5118 -1.0195 -1.0195 2.0008 2.0008 5.5337 5.5337 5.7976 5.7976 7.1322 7.1322 7.4232 7.4232 8.9336 8.9336 9.1066 9.1066 10.1134 10.1134 10.7360 10.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4737 0.6048 ( 3481 PWs) bands (ev): -20.0329 -20.0329 -20.0136 -20.0136 -6.8267 -6.8267 -6.7847 -6.7847 -5.0146 -5.0146 -4.8854 -4.8854 -4.7722 -4.7722 -4.6393 -4.6393 -0.3996 -0.3996 0.6878 0.6878 5.7924 5.7924 6.1269 6.1269 6.7602 6.7602 7.4336 7.4336 8.6161 8.6161 8.8189 8.8189 10.2084 10.2084 10.8465 10.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7528-0.0000 ( 3459 PWs) bands (ev): -20.0572 -20.0572 -20.0324 -20.0324 -6.7982 -6.7982 -6.7351 -6.7351 -5.0105 -5.0105 -4.8839 -4.8839 -4.6122 -4.6122 -4.4729 -4.4729 -1.1799 -1.1799 2.6533 2.6533 5.5133 5.5133 6.1659 6.1659 6.8995 6.8995 7.2351 7.2351 8.6546 8.6546 8.9723 8.9723 9.6026 9.6026 10.3900 10.3900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7528 0.3024 ( 3483 PWs) bands (ev): -20.0467 -20.0467 -20.0265 -20.0265 -6.8035 -6.8035 -6.7579 -6.7579 -5.0448 -5.0448 -4.8490 -4.8490 -4.7013 -4.7013 -4.5280 -4.5280 -0.9699 -0.9699 2.0161 2.0161 5.6736 5.6736 5.8471 5.8471 6.8900 6.8900 7.4382 7.4382 8.6988 8.6988 9.1493 9.1493 9.7752 9.7752 10.2796 10.2796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7528 0.6048 ( 3477 PWs) bands (ev): -20.0271 -20.0271 -20.0193 -20.0193 -6.8206 -6.8206 -6.8059 -6.8059 -5.0623 -5.0623 -4.8809 -4.8809 -4.7723 -4.7723 -4.5916 -4.5916 -0.3303 -0.3303 0.7417 0.7417 5.6106 5.6106 5.8505 5.8505 6.9289 6.9289 7.4622 7.4622 8.6904 8.6904 8.8943 8.8943 10.4984 10.4984 10.8705 10.8705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3635 0.0000 ( 3463 PWs) bands (ev): -20.0769 -20.0769 -20.0168 -20.0168 -6.8175 -6.8175 -6.6559 -6.6559 -4.9899 -4.9899 -4.8125 -4.8125 -4.6173 -4.6173 -4.4731 -4.4731 -1.3630 -1.3630 2.3402 2.3402 5.9422 5.9422 6.3702 6.3702 7.1029 7.1029 7.6686 7.6686 8.1403 8.1403 8.7777 8.7777 10.0469 10.0469 10.1456 10.1456 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 0.1348 0.1348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3635 0.3024 ( 3481 PWs) bands (ev): -20.0630 -20.0630 -20.0142 -20.0142 -6.8242 -6.8242 -6.6955 -6.6955 -5.0110 -5.0110 -4.8223 -4.8223 -4.6978 -4.6978 -4.5134 -4.5134 -1.0939 -1.0939 2.0182 2.0182 5.2655 5.2655 6.2419 6.2419 6.9440 6.9440 7.8373 7.8373 8.5170 8.5170 9.3375 9.3375 9.7434 9.7434 10.2107 10.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3635 0.6048 ( 3491 PWs) bands (ev): -20.0345 -20.0345 -20.0158 -20.0158 -6.8302 -6.8302 -6.7824 -6.7824 -5.0424 -5.0424 -4.9203 -4.9203 -4.7082 -4.7082 -4.5708 -4.5708 -0.3164 -0.3164 0.8762 0.8762 5.3129 5.3129 6.0401 6.0401 6.8795 6.8795 7.2877 7.2877 8.3201 8.3201 8.7593 8.7593 10.2461 10.2461 10.6806 10.6806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0844-0.0000 ( 3472 PWs) bands (ev): -20.0948 -20.0948 -20.0013 -20.0013 -6.8455 -6.8455 -6.5840 -6.5840 -5.0077 -5.0077 -4.7672 -4.7672 -4.5786 -4.5786 -4.4485 -4.4485 -1.5763 -1.5763 2.1909 2.1909 6.3957 6.3957 6.5480 6.5480 6.6989 6.6989 7.5615 7.5615 8.9178 8.9178 9.2636 9.2636 9.4496 9.4496 10.5487 10.5487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0844 0.3024 ( 3475 PWs) bands (ev): -20.0777 -20.0777 -20.0019 -20.0019 -6.8459 -6.8459 -6.6375 -6.6375 -4.9962 -4.9962 -4.8042 -4.8042 -4.6715 -4.6715 -4.5078 -4.5078 -1.2503 -1.2503 1.9909 1.9909 5.2081 5.2081 6.4004 6.4004 7.0701 7.0701 8.2847 8.2847 8.3236 8.3236 9.3210 9.3210 9.3617 9.3617 10.2166 10.2166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0844 0.6048 ( 3480 PWs) bands (ev): -20.0410 -20.0410 -20.0119 -20.0119 -6.8320 -6.8320 -6.7547 -6.7547 -5.0029 -5.0029 -4.9051 -4.9051 -4.7107 -4.7107 -4.5942 -4.5942 -0.3586 -0.3586 0.9233 0.9233 5.2505 5.2505 6.4010 6.4010 6.5407 6.5407 7.0973 7.0973 8.0773 8.0773 8.6175 8.6175 10.5681 10.5681 10.7108 10.7108 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 0.9410 0.9410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3893-0.0000 ( 3451 PWs) bands (ev): -20.0703 -20.0703 -20.0192 -20.0192 -6.8163 -6.8163 -6.7110 -6.7110 -4.9853 -4.9853 -4.9164 -4.9164 -4.6288 -4.6288 -4.4480 -4.4480 -1.1979 -1.1979 2.6335 2.6335 5.3260 5.3260 6.2124 6.2124 6.9054 6.9054 7.3940 7.3940 8.6974 8.6974 9.3604 9.3604 9.4497 9.4497 10.7248 10.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3893 0.3024 ( 3471 PWs) bands (ev): -20.0573 -20.0573 -20.0158 -20.0158 -6.8207 -6.8207 -6.7335 -6.7335 -5.0195 -5.0195 -4.8604 -4.8604 -4.7287 -4.7287 -4.5147 -4.5147 -0.9987 -0.9987 1.9950 1.9950 5.6117 5.6117 5.9151 5.9151 6.8710 6.8710 7.4253 7.4253 8.7056 8.7056 9.1962 9.1962 10.0104 10.0104 10.9017 10.9017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3893 0.6048 ( 3486 PWs) bands (ev): -20.0312 -20.0312 -20.0153 -20.0153 -6.8258 -6.8258 -6.7915 -6.7915 -5.0196 -5.0196 -4.9156 -4.9156 -4.7449 -4.7449 -4.6299 -4.6299 -0.3718 -0.3718 0.7056 0.7056 5.7271 5.7271 6.1596 6.1596 6.6571 6.6571 7.3845 7.3845 8.5563 8.5563 8.8541 8.8541 10.6436 10.6436 11.2140 11.2140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6683-0.0000 ( 3459 PWs) bands (ev): -20.0572 -20.0572 -20.0324 -20.0324 -6.7982 -6.7982 -6.7351 -6.7351 -5.0105 -5.0105 -4.8839 -4.8839 -4.6122 -4.6122 -4.4729 -4.4729 -1.1799 -1.1799 2.6533 2.6533 5.5133 5.5133 6.1659 6.1659 6.8995 6.8995 7.2351 7.2351 8.6546 8.6546 8.9723 8.9723 9.6026 9.6026 10.3900 10.3900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6683 0.3024 ( 3483 PWs) bands (ev): -20.0467 -20.0467 -20.0265 -20.0265 -6.8035 -6.8035 -6.7579 -6.7579 -5.0448 -5.0448 -4.8490 -4.8490 -4.7013 -4.7013 -4.5280 -4.5280 -0.9699 -0.9699 2.0161 2.0161 5.6736 5.6736 5.8471 5.8471 6.8900 6.8900 7.4382 7.4382 8.6988 8.6988 9.1493 9.1493 9.7752 9.7752 10.2796 10.2796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6683 0.6048 ( 3477 PWs) bands (ev): -20.0271 -20.0271 -20.0193 -20.0193 -6.8206 -6.8206 -6.8059 -6.8059 -5.0623 -5.0623 -4.8809 -4.8809 -4.7723 -4.7723 -4.5916 -4.5916 -0.3303 -0.3303 0.7417 0.7417 5.6106 5.6106 5.8505 5.8505 6.9289 6.9289 7.4622 7.4622 8.6904 8.6904 8.8943 8.8943 10.4984 10.4984 10.8705 10.8705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9474-0.0000 ( 3476 PWs) bands (ev): -20.0566 -20.0566 -20.0372 -20.0372 -6.7768 -6.7768 -6.7052 -6.7052 -4.9739 -4.9739 -4.8087 -4.8087 -4.6212 -4.6212 -4.5052 -4.5052 -1.2975 -1.2975 2.3519 2.3519 6.2079 6.2079 6.3130 6.3130 6.8968 6.8968 7.8197 7.8197 8.0551 8.0551 8.1310 8.1310 10.1504 10.1504 10.4074 10.4074 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 0.9879 0.9879 0.2353 0.2353 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9474 0.3024 ( 3478 PWs) bands (ev): -20.0465 -20.0465 -20.0307 -20.0307 -6.7918 -6.7918 -6.7394 -6.7394 -5.0226 -5.0226 -4.8276 -4.8276 -4.6715 -4.6715 -4.5285 -4.5285 -1.0317 -1.0317 2.0519 2.0519 5.1878 5.1878 6.2811 6.2811 6.8852 6.8852 7.9452 7.9452 8.3613 8.3613 9.5310 9.5310 9.5920 9.5920 10.2521 10.2521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9474 0.6048 ( 3501 PWs) bands (ev): -20.0281 -20.0281 -20.0221 -20.0221 -6.8234 -6.8234 -6.8061 -6.8061 -5.0732 -5.0732 -4.9370 -4.9370 -4.6795 -4.6795 -4.5408 -4.5408 -0.2609 -0.2609 0.9252 0.9252 5.1604 5.1604 5.8244 5.8244 7.0937 7.0937 7.4305 7.4305 8.7305 8.7305 9.0513 9.0513 9.3462 9.3462 10.1351 10.1351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1689-0.0000 ( 3492 PWs) bands (ev): -20.0717 -20.0717 -20.0247 -20.0247 -6.7820 -6.7820 -6.6632 -6.6632 -4.9159 -4.9159 -4.8071 -4.8071 -4.6374 -4.6374 -4.4984 -4.4984 -1.3940 -1.3940 2.1717 2.1717 6.4578 6.4578 6.5034 6.5034 6.8398 6.8398 7.4571 7.4571 8.1075 8.1075 9.4208 9.4208 9.7273 9.7273 10.1983 10.1983 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 0.6339 0.6339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1689 0.3024 ( 3470 PWs) bands (ev): -20.0589 -20.0589 -20.0208 -20.0208 -6.8019 -6.8019 -6.7048 -6.7048 -4.9860 -4.9860 -4.8170 -4.8170 -4.6832 -4.6832 -4.5141 -4.5141 -1.1044 -1.1044 2.0471 2.0471 4.9683 4.9683 6.5943 6.5943 6.9164 6.9164 8.2113 8.2113 8.3988 8.3988 9.4847 9.4847 9.6887 9.6887 9.8052 9.8052 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1689 0.6048 ( 3506 PWs) bands (ev): -20.0336 -20.0336 -20.0190 -20.0190 -6.8305 -6.8305 -6.7929 -6.7929 -5.0443 -5.0443 -4.9696 -4.9696 -4.6193 -4.6193 -4.5488 -4.5488 -0.2665 -0.2665 1.0012 1.0012 5.0170 5.0170 6.1652 6.1652 6.8159 6.8159 7.3021 7.3021 8.4775 8.4775 9.0947 9.0947 9.6851 9.6851 10.0091 10.0091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1102-0.0000 ( 3463 PWs) bands (ev): -20.0769 -20.0769 -20.0168 -20.0168 -6.8175 -6.8175 -6.6559 -6.6559 -4.9899 -4.9899 -4.8125 -4.8125 -4.6173 -4.6173 -4.4731 -4.4731 -1.3630 -1.3630 2.3402 2.3402 5.9422 5.9422 6.3702 6.3702 7.1029 7.1029 7.6686 7.6686 8.1403 8.1403 8.7777 8.7777 10.0469 10.0469 10.1456 10.1456 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 0.1348 0.1348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1102 0.3024 ( 3481 PWs) bands (ev): -20.0630 -20.0630 -20.0142 -20.0142 -6.8242 -6.8242 -6.6955 -6.6955 -5.0110 -5.0110 -4.8223 -4.8223 -4.6978 -4.6978 -4.5134 -4.5134 -1.0939 -1.0939 2.0182 2.0182 5.2655 5.2655 6.2419 6.2419 6.9440 6.9440 7.8373 7.8373 8.5170 8.5170 9.3375 9.3375 9.7434 9.7434 10.2107 10.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1102 0.6048 ( 3491 PWs) bands (ev): -20.0345 -20.0345 -20.0158 -20.0158 -6.8302 -6.8302 -6.7824 -6.7824 -5.0424 -5.0424 -4.9203 -4.9203 -4.7082 -4.7082 -4.5708 -4.5708 -0.3164 -0.3164 0.8762 0.8762 5.3129 5.3129 6.0401 6.0401 6.8795 6.8795 7.2877 7.2877 8.3201 8.3201 8.7593 8.7593 10.2461 10.2461 10.6806 10.6806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1150 ev ! total energy = -149.33961363 Ry Harris-Foulkes estimate = -149.33961362 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -6.19616765 Ry hartree contribution = 14.06666957 Ry xc contribution = -53.90972856 Ry ewald contribution = -103.30030153 Ry smearing contrib. (-TS) = -0.00008545 Ry convergence has been achieved in 11 iterations Writing output data file BaGe.save init_run : 4.44s CPU 15.97s WALL ( 1 calls) electrons : 66.04s CPU 67.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 2.77s WALL ( 1 calls) potinit : 0.33s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 55.17s CPU 55.74s WALL ( 12 calls) sum_band : 8.61s CPU 8.84s WALL ( 12 calls) v_of_rho : 0.25s CPU 0.96s WALL ( 12 calls) v_h : 0.10s CPU 0.10s WALL ( 12 calls) v_xc : 0.14s CPU 0.55s WALL ( 12 calls) newd : 1.72s CPU 1.80s WALL ( 12 calls) mix_rho : 0.56s CPU 1.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.16s WALL ( 975 calls) cegterg : 52.72s CPU 53.07s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.81s WALL ( 468 calls) addusdens : 0.41s CPU 0.41s WALL ( 12 calls) Called by *egterg: h_psi : 33.24s CPU 34.88s WALL ( 1894 calls) s_psi : 2.70s CPU 2.74s WALL ( 1894 calls) g_psi : 0.04s CPU 0.06s WALL ( 1387 calls) cdiaghg : 9.79s CPU 9.62s WALL ( 1816 calls) cegterg:over : 3.38s CPU 3.00s WALL ( 1387 calls) cegterg:upda : 0.18s CPU 0.60s WALL ( 1387 calls) cegterg:last : 0.09s CPU 0.28s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 28.12s CPU 28.90s WALL ( 1894 calls) h_psi:vnl : 5.08s CPU 5.89s WALL ( 1894 calls) add_vuspsi : 1.32s CPU 2.00s WALL ( 1894 calls) General routines calbec : 5.13s CPU 4.96s WALL ( 2362 calls) fft : 0.56s CPU 1.46s WALL ( 366 calls) ffts : 0.05s CPU 0.11s WALL ( 96 calls) fftw : 31.98s CPU 32.76s WALL ( 205000 calls) interpolate : 0.09s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 19.84s CPU 20.04s WALL ( 205462 calls) PWSCF : 1m18.39s CPU 1m51.50s WALL This run was terminated on: 7:26:33 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=