Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15: 8 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 36 processors 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 30 8 3166 1574 244 Max 49 31 9 3171 1601 255 Sum 1701 1085 305 114073 57243 8931 bravais-lattice index = 14 lattice parameter (alat) = 8.2107 a.u. unit-cell volume = 1197.7525 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.210670 celldm(2)= 1.000000 celldm(3)= 2.163870 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.163870 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.462135 ) PseudoPot. # 1 for Ba read from file: /users/gautes/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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 PseudoPot. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) Se 6.00 78.96000 Se( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1540450), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1540450), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1540450), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1540450), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1540450), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1540450), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1540450), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1540450), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1540450), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1540450), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 114073 G-vectors FFT dimensions: ( 48, 48, 108) Smooth grid: 57243 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 422, 82) NL pseudopotentials 0.62 Mb ( 211, 194) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 3169) G-vector shells 0.01 Mb ( 1583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 422, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.49 Mb ( 194, 2, 82) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 67.96498, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 71.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 1.6 total cpu time spent up to now is 14.4 secs total energy = -433.83850079 Ry Harris-Foulkes estimate = -434.26592839 Ry estimated scf accuracy < 0.55640160 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 4.2 total cpu time spent up to now is 20.4 secs total energy = -433.80754965 Ry Harris-Foulkes estimate = -434.42235601 Ry estimated scf accuracy < 1.47619728 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.8 secs total energy = -434.11666211 Ry Harris-Foulkes estimate = -434.13342606 Ry estimated scf accuracy < 0.04221149 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 3.5 total cpu time spent up to now is 30.9 secs total energy = -434.12408412 Ry Harris-Foulkes estimate = -434.12784109 Ry estimated scf accuracy < 0.00968808 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 2.6 total cpu time spent up to now is 35.8 secs total energy = -434.12620824 Ry Harris-Foulkes estimate = -434.12657919 Ry estimated scf accuracy < 0.00101006 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 5.0 total cpu time spent up to now is 41.0 secs total energy = -434.12629433 Ry Harris-Foulkes estimate = -434.12636021 Ry estimated scf accuracy < 0.00016798 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 2.1 total cpu time spent up to now is 45.2 secs total energy = -434.12631526 Ry Harris-Foulkes estimate = -434.12631967 Ry estimated scf accuracy < 0.00000903 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 50.7 secs total energy = -434.12631878 Ry Harris-Foulkes estimate = -434.12631918 Ry estimated scf accuracy < 0.00000166 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 55.3 secs total energy = -434.12631903 Ry Harris-Foulkes estimate = -434.12631908 Ry estimated scf accuracy < 0.00000038 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 59.7 secs total energy = -434.12631906 Ry Harris-Foulkes estimate = -434.12631907 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-11, avg # of iterations = 3.2 total cpu time spent up to now is 64.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7139 PWs) bands (ev): -18.6869 -18.6869 -18.4971 -18.4971 -14.7732 -14.7732 -14.7362 -14.7362 -5.2230 -5.2230 -5.1299 -5.1299 -4.1868 -4.1868 -3.9290 -3.9290 -3.3017 -3.3017 -3.0162 -3.0162 -2.8795 -2.8795 -2.8536 -2.8536 3.1249 3.1249 3.3069 3.3069 3.3257 3.3257 3.4074 3.4074 3.4473 3.4473 3.7349 3.7349 3.7701 3.7701 3.9243 3.9243 3.9675 3.9675 4.1224 4.1224 4.1384 4.1384 4.7733 4.7733 5.0360 5.0360 5.2582 5.2582 5.6614 5.6614 5.7060 5.7060 6.1907 6.1907 6.8186 6.8186 7.0135 7.0135 7.5882 7.5882 8.3541 8.3541 8.5031 8.5031 9.7182 9.7182 10.9754 10.9754 11.5818 11.5818 11.6531 11.6531 13.4026 13.4026 13.4746 13.4746 13.4955 13.4955 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 0.0000 0.0000 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 0.1540 ( 7176 PWs) bands (ev): -18.6868 -18.6868 -18.4972 -18.4972 -14.7731 -14.7731 -14.7362 -14.7362 -5.2100 -5.2100 -5.1498 -5.1498 -4.1647 -4.1647 -3.9423 -3.9423 -3.3025 -3.3025 -3.0152 -3.0152 -2.8821 -2.8821 -2.8514 -2.8514 3.0455 3.0455 3.3009 3.3009 3.3045 3.3045 3.3720 3.3720 3.5728 3.5728 3.7926 3.7926 3.8262 3.8262 3.9190 3.9190 3.9674 3.9674 4.0505 4.0505 4.0798 4.0798 4.7872 4.7872 5.0423 5.0423 5.2658 5.2658 5.6949 5.6949 5.7064 5.7064 6.1879 6.1879 6.8311 6.8311 7.0240 7.0240 7.4929 7.4929 8.3340 8.3340 8.4869 8.4869 10.0982 10.0982 10.9827 10.9827 11.4610 11.4610 11.5279 11.5279 12.9184 12.9184 13.4522 13.4522 13.5734 13.5734 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 0.0000 0.0000 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 0.1667-0.0000 ( 7141 PWs) bands (ev): -18.6608 -18.6608 -18.4953 -18.4953 -14.7894 -14.7894 -14.7592 -14.7592 -5.2981 -5.2981 -5.0881 -5.0881 -4.2464 -4.2464 -3.8793 -3.8793 -3.2091 -3.2091 -3.0354 -3.0354 -2.9552 -2.9552 -2.8422 -2.8422 3.2441 3.2441 3.3617 3.3617 3.3657 3.3657 3.4343 3.4343 3.5826 3.5826 3.7471 3.7471 3.8419 3.8419 3.9747 3.9747 4.0221 4.0221 4.0789 4.0789 4.1583 4.1583 4.7288 4.7288 4.9669 4.9669 5.1989 5.1989 5.5987 5.5987 5.6227 5.6227 5.8967 5.8967 6.3609 6.3609 7.1670 7.1670 7.6603 7.6603 7.8906 7.8906 8.3160 8.3160 10.2489 10.2489 11.3738 11.3738 11.9008 11.9008 12.1582 12.1582 12.4214 12.4214 13.2875 13.2877 13.3911 13.3911 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 0.0000 0.0000 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 0.1667 0.1540 ( 7151 PWs) bands (ev): -18.6608 -18.6608 -18.4954 -18.4954 -14.7894 -14.7894 -14.7592 -14.7592 -5.2981 -5.2981 -5.0922 -5.0922 -4.2416 -4.2416 -3.8712 -3.8712 -3.2241 -3.2241 -3.0370 -3.0370 -2.9505 -2.9505 -2.8379 -2.8379 3.1990 3.1990 3.3560 3.3560 3.3622 3.3622 3.4193 3.4193 3.6416 3.6416 3.7817 3.7817 3.8462 3.8462 3.9538 3.9538 4.0085 4.0085 4.1056 4.1056 4.1325 4.1325 4.7294 4.7294 4.9507 4.9507 5.2019 5.2019 5.5961 5.5961 5.6294 5.6294 5.8977 5.8977 6.3468 6.3468 7.1853 7.1853 7.6167 7.6167 7.9731 7.9731 8.3011 8.3011 10.4241 10.4241 11.4673 11.4673 11.8092 11.8092 12.0330 12.0330 12.5248 12.5248 13.0192 13.0192 13.0572 13.0572 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 0.0000 0.0000 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 0.3333-0.0000 ( 7146 PWs) bands (ev): -18.5983 -18.5983 -18.5012 -18.5012 -14.8218 -14.8218 -14.8065 -14.8065 -5.3338 -5.3338 -5.1419 -5.1419 -4.2231 -4.2231 -3.8966 -3.8966 -3.1491 -3.1491 -3.1134 -3.1134 -2.9284 -2.9284 -2.8226 -2.8226 3.4171 3.4171 3.4744 3.4744 3.5029 3.5029 3.5460 3.5460 3.7275 3.7275 3.8055 3.8055 3.9899 3.9899 4.0101 4.0101 4.0952 4.0952 4.2167 4.2167 4.3865 4.3865 4.5747 4.5747 4.8583 4.8583 4.9929 4.9929 5.2849 5.2849 5.4193 5.4193 5.4905 5.4905 5.5847 5.5847 7.4603 7.4603 7.4733 7.4733 7.7122 7.7122 8.0387 8.0387 10.7496 10.7496 11.1576 11.1576 11.7198 11.7198 12.4228 12.4228 13.0083 13.0083 13.1188 13.1188 13.4482 13.4482 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 0.0000 0.0000 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 0.3333 0.1540 ( 7160 PWs) bands (ev): -18.5982 -18.5982 -18.5013 -18.5013 -14.8218 -14.8218 -14.8065 -14.8065 -5.3352 -5.3352 -5.1415 -5.1415 -4.2259 -4.2259 -3.8879 -3.8879 -3.1512 -3.1512 -3.1177 -3.1177 -2.9375 -2.9375 -2.8109 -2.8109 3.4107 3.4107 3.4732 3.4732 3.4949 3.4949 3.5289 3.5289 3.7682 3.7682 3.8182 3.8182 3.9681 3.9681 4.0006 4.0006 4.1142 4.1142 4.2331 4.2331 4.3832 4.3832 4.5772 4.5772 4.8062 4.8062 4.9863 4.9863 5.2770 5.2770 5.4133 5.4133 5.4817 5.4817 5.5684 5.5684 7.4957 7.4957 7.5557 7.5557 7.7559 7.7559 8.0292 8.0292 10.7743 10.7743 11.1758 11.1758 11.7497 11.7497 12.6718 12.6718 12.9290 12.9290 13.0662 13.0662 13.2601 13.2601 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 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 7158 PWs) bands (ev): -18.5354 -18.5354 -18.5354 -18.5354 -14.8343 -14.8343 -14.8343 -14.8343 -5.2642 -5.2642 -5.2642 -5.2642 -4.0599 -4.0599 -4.0599 -4.0599 -3.1618 -3.1618 -3.1618 -3.1618 -2.8289 -2.8289 -2.8289 -2.8289 3.5036 3.5036 3.5036 3.5036 3.6089 3.6089 3.6089 3.6089 3.7097 3.7097 3.7097 3.7097 4.1250 4.1250 4.1250 4.1250 4.4008 4.4008 4.4008 4.4008 4.4868 4.4868 4.4868 4.4868 4.7716 4.7716 4.7716 4.7716 5.1214 5.1214 5.1214 5.1214 5.2878 5.2878 5.2878 5.2878 7.5513 7.5513 7.5513 7.5513 7.7417 7.7417 7.7417 7.7417 10.8211 10.8211 10.8211 10.8211 12.0084 12.0084 12.0084 12.0084 13.3355 13.3355 13.3355 13.3355 13.7159 13.7159 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 0.0000 0.0000 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 = 0.0000-0.5000 0.1540 ( 7176 PWs) bands (ev): -18.5354 -18.5354 -18.5354 -18.5354 -14.8344 -14.8344 -14.8344 -14.8344 -5.2644 -5.2644 -5.2644 -5.2644 -4.0604 -4.0604 -4.0604 -4.0604 -3.1606 -3.1606 -3.1606 -3.1606 -2.8285 -2.8285 -2.8285 -2.8285 3.5100 3.5100 3.5100 3.5100 3.6146 3.6146 3.6146 3.6146 3.6987 3.6987 3.6987 3.6987 4.1137 4.1137 4.1137 4.1137 4.3850 4.3850 4.3850 4.3850 4.4998 4.4998 4.4998 4.4998 4.7687 4.7687 4.7687 4.7687 5.1179 5.1179 5.1179 5.1179 5.2820 5.2820 5.2820 5.2820 7.5955 7.5955 7.5955 7.5955 7.7521 7.7521 7.7521 7.7521 10.9167 10.9167 10.9167 10.9167 12.0242 12.0242 12.0242 12.0242 13.3680 13.3680 13.3680 13.3680 13.5185 13.5185 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 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 7125 PWs) bands (ev): -18.6363 -18.6363 -18.4918 -18.4918 -14.8062 -14.8062 -14.7816 -14.7816 -5.3288 -5.3288 -5.0822 -5.0822 -4.2402 -4.2402 -3.8706 -3.8706 -3.1689 -3.1689 -3.0392 -3.0392 -3.0150 -3.0150 -2.8560 -2.8560 3.3289 3.3289 3.3875 3.3875 3.4277 3.4277 3.4872 3.4872 3.6012 3.6012 3.7459 3.7459 3.8976 3.8976 3.9623 3.9623 4.0305 4.0305 4.2236 4.2236 4.2253 4.2253 4.6822 4.6822 4.8681 4.8681 5.1906 5.1906 5.4429 5.4429 5.5564 5.5564 5.6821 5.6821 6.4156 6.4156 6.9164 6.9164 7.6576 7.6576 7.8424 7.8424 7.9169 7.9169 10.5589 10.5589 11.6987 11.6987 12.0437 12.0437 12.6394 12.6394 12.7022 12.7022 12.9382 12.9382 13.0431 13.0431 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 0.0000 0.0000 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 = 0.1667 0.1667 0.1540 ( 7156 PWs) bands (ev): -18.6362 -18.6362 -18.4919 -18.4919 -14.8062 -14.8062 -14.7816 -14.7816 -5.3304 -5.3304 -5.0837 -5.0837 -4.2385 -4.2385 -3.8592 -3.8592 -3.1826 -3.1826 -3.0410 -3.0410 -3.0227 -3.0227 -2.8420 -2.8420 3.3259 3.3259 3.3604 3.3604 3.4225 3.4225 3.4718 3.4718 3.6173 3.6173 3.6928 3.6928 3.9531 3.9531 4.0117 4.0117 4.0816 4.0816 4.1696 4.1696 4.2207 4.2207 4.6821 4.6821 4.8531 4.8531 5.1884 5.1884 5.4437 5.4437 5.5542 5.5542 5.6813 5.6813 6.3852 6.3852 6.9240 6.9240 7.6355 7.6355 7.8185 7.8185 8.0211 8.0211 10.6881 10.6881 11.7452 11.7452 12.1102 12.1102 12.4468 12.4468 12.6307 12.6307 13.0364 13.0364 13.2088 13.2088 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 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 7156 PWs) bands (ev): -18.5779 -18.5779 -18.4932 -18.4932 -14.8400 -14.8400 -14.8275 -14.8275 -5.3382 -5.3382 -5.1339 -5.1339 -4.1692 -4.1692 -3.8826 -3.8826 -3.2361 -3.2361 -3.0978 -3.0978 -2.9632 -2.9632 -2.8672 -2.8672 3.3531 3.3531 3.5201 3.5201 3.5529 3.5529 3.5636 3.5636 3.6924 3.6924 3.7209 3.7209 3.9947 3.9947 4.1268 4.1268 4.1821 4.1821 4.3494 4.3494 4.4031 4.4031 4.5430 4.5430 4.8215 4.8215 4.9990 4.9990 5.1411 5.1411 5.3769 5.3769 5.4337 5.4337 5.9024 5.9024 7.0507 7.0507 7.3192 7.3192 7.6430 7.6430 7.8269 7.8269 10.8299 10.8299 11.3494 11.3494 12.2314 12.2314 12.5427 12.5427 13.0085 13.0085 13.4824 13.4824 13.6536 13.6536 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 0.0000 0.0000 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 = 0.1667 0.3333 0.1540 ( 7145 PWs) bands (ev): -18.5778 -18.5778 -18.4932 -18.4932 -14.8400 -14.8400 -14.8275 -14.8275 -5.3398 -5.3398 -5.1336 -5.1336 -4.1715 -4.1715 -3.8741 -3.8741 -3.2332 -3.2332 -3.1036 -3.1036 -2.9811 -2.9811 -2.8499 -2.8499 3.2874 3.2874 3.5195 3.5195 3.5540 3.5540 3.5738 3.5738 3.6645 3.6645 3.7931 3.7931 4.0019 4.0019 4.1331 4.1331 4.1970 4.1970 4.3473 4.3473 4.4136 4.4136 4.5392 4.5392 4.8050 4.8050 4.9957 4.9957 5.1409 5.1409 5.3761 5.3761 5.4309 5.4309 5.8664 5.8664 7.0531 7.0531 7.3350 7.3350 7.6506 7.6506 7.8535 7.8535 10.9150 10.9150 11.4704 11.4704 12.2078 12.2078 12.6560 12.6560 13.1236 13.1236 13.2678 13.2678 13.5375 13.5375 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 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 7164 PWs) bands (ev): -18.5211 -18.5211 -18.5210 -18.5210 -14.8551 -14.8551 -14.8528 -14.8528 -5.2956 -5.2956 -5.2118 -5.2118 -4.0322 -4.0322 -3.9865 -3.9865 -3.3102 -3.3102 -3.1031 -3.1031 -2.9126 -2.9126 -2.8759 -2.8759 3.3914 3.3914 3.4328 3.4328 3.5760 3.5760 3.5964 3.5964 3.8655 3.8655 3.9051 3.9051 4.0071 4.0071 4.0368 4.0368 4.3118 4.3118 4.3587 4.3587 4.5488 4.5488 4.5863 4.5863 4.7875 4.7875 4.9130 4.9130 5.1050 5.1050 5.1083 5.1083 5.4521 5.4521 5.4835 5.4835 7.1099 7.1099 7.1211 7.1211 7.7192 7.7192 7.7217 7.7217 10.9613 10.9613 11.0050 11.0050 12.3550 12.3550 12.3832 12.3832 13.3656 13.3656 13.4429 13.4429 13.7206 13.7208 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 0.0000 0.0000 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 = 0.1667-0.5000 0.1540 ( 7158 PWs) bands (ev): -18.5211 -18.5211 -18.5210 -18.5210 -14.8551 -14.8551 -14.8528 -14.8528 -5.2963 -5.2963 -5.2118 -5.2118 -4.0305 -4.0305 -3.9898 -3.9898 -3.3028 -3.3028 -3.1085 -3.1085 -2.9073 -2.9073 -2.8788 -2.8788 3.3527 3.3527 3.3823 3.3823 3.5930 3.5930 3.6153 3.6153 3.8901 3.8901 3.9351 3.9351 4.0141 4.0141 4.0390 4.0390 4.3153 4.3153 4.3275 4.3275 4.5551 4.5551 4.5645 4.5645 4.7990 4.7990 4.9282 4.9282 5.1068 5.1068 5.1110 5.1110 5.4552 5.4552 5.4840 5.4840 7.1014 7.1014 7.1160 7.1160 7.7178 7.7178 7.7209 7.7209 11.1109 11.1109 11.1598 11.1598 12.4426 12.4426 12.4672 12.4672 13.0617 13.0617 13.0845 13.0845 13.7529 13.7530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 7129 PWs) bands (ev): -18.5315 -18.5315 -18.4818 -18.4818 -14.8769 -14.8769 -14.8702 -14.8702 -5.3211 -5.3211 -5.1500 -5.1500 -4.0151 -4.0151 -3.8450 -3.8450 -3.2923 -3.2923 -3.2024 -3.2024 -3.0905 -3.0905 -2.9362 -2.9362 3.2889 3.2889 3.3835 3.3835 3.6379 3.6379 3.7052 3.7052 3.7321 3.7321 3.8155 3.8155 4.0674 4.0674 4.0834 4.0834 4.2566 4.2566 4.3989 4.3989 4.4873 4.4873 4.5330 4.5330 4.8291 4.8291 4.9701 4.9701 5.1748 5.1748 5.4098 5.4098 5.4625 5.4625 5.9962 5.9962 6.8300 6.8300 6.8700 6.8700 7.1482 7.1482 7.5789 7.5789 10.9451 10.9451 11.5239 11.5239 12.5919 12.5919 12.6559 12.6559 13.5798 13.5798 13.9697 13.9697 14.1255 14.1257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1540 ( 7149 PWs) bands (ev): -18.5314 -18.5314 -18.4818 -18.4818 -14.8769 -14.8769 -14.8702 -14.8702 -5.3223 -5.3223 -5.1499 -5.1499 -4.0206 -4.0206 -3.8349 -3.8349 -3.2902 -3.2902 -3.2057 -3.2057 -3.0971 -3.0971 -2.9300 -2.9300 3.1658 3.1658 3.4356 3.4356 3.6982 3.6982 3.7389 3.7389 3.7671 3.7671 3.8105 3.8105 3.9345 3.9345 4.1748 4.1748 4.2238 4.2238 4.4017 4.4017 4.5093 4.5093 4.5341 4.5341 4.8323 4.8323 4.9824 4.9824 5.1770 5.1770 5.4181 5.4181 5.4663 5.4663 5.9588 5.9588 6.8288 6.8288 6.8714 6.8714 7.1312 7.1312 7.5567 7.5567 11.1114 11.1114 11.7787 11.7787 12.6697 12.6697 12.8630 12.8630 13.1432 13.1432 13.6438 13.6438 13.8359 13.8360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 7150 PWs) bands (ev): -18.4919 -18.4919 -18.4919 -18.4919 -14.8949 -14.8949 -14.8927 -14.8927 -5.2841 -5.2841 -5.1901 -5.1901 -3.8632 -3.8632 -3.8443 -3.8443 -3.3895 -3.3895 -3.2459 -3.2459 -3.0636 -3.0636 -3.0564 -3.0564 3.2995 3.2995 3.3130 3.3130 3.6794 3.6794 3.6945 3.6945 3.8497 3.8497 3.8610 3.8610 3.9996 3.9996 4.0378 4.0378 4.3468 4.3468 4.4392 4.4392 4.5023 4.5023 4.6197 4.6197 4.8188 4.8188 4.8694 4.8694 5.2766 5.2766 5.3180 5.3180 5.8020 5.8020 5.8810 5.8810 6.5820 6.5820 6.5985 6.5985 7.2280 7.2280 7.2675 7.2675 11.2437 11.2437 11.2882 11.2882 12.7192 12.7192 12.7544 12.7544 13.7595 13.7595 13.7669 13.7670 14.1756 14.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1540 ( 7152 PWs) bands (ev): -18.4919 -18.4919 -18.4919 -18.4919 -14.8949 -14.8949 -14.8927 -14.8927 -5.2847 -5.2847 -5.1903 -5.1903 -3.8619 -3.8619 -3.8489 -3.8489 -3.3811 -3.3811 -3.2487 -3.2487 -3.0661 -3.0661 -3.0534 -3.0534 3.2657 3.2657 3.2720 3.2720 3.7348 3.7348 3.7399 3.7399 3.8296 3.8296 3.8534 3.8534 4.0167 4.0167 4.0505 4.0505 4.3184 4.3184 4.4044 4.4044 4.5075 4.5075 4.6149 4.6149 4.8201 4.8201 4.8828 4.8828 5.2760 5.2760 5.3223 5.3223 5.8316 5.8316 5.9149 5.9149 6.5575 6.5575 6.5792 6.5792 7.2063 7.2063 7.2478 7.2478 11.4636 11.4636 11.5206 11.5206 12.7603 12.7603 12.7964 12.7964 13.4615 13.4615 13.4693 13.4693 13.8263 13.8288 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 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 7164 PWs) bands (ev): -18.4771 -18.4771 -18.4771 -18.4771 -14.9141 -14.9141 -14.9141 -14.9141 -5.2315 -5.2315 -5.2315 -5.2315 -3.7021 -3.7021 -3.7021 -3.7021 -3.3994 -3.3994 -3.3994 -3.3994 -3.1907 -3.1907 -3.1907 -3.1907 3.2943 3.2943 3.2943 3.2943 3.6256 3.6256 3.6256 3.6256 3.9412 3.9412 3.9412 3.9412 4.0153 4.0153 4.0153 4.0153 4.4298 4.4298 4.4298 4.4298 4.5496 4.5496 4.5496 4.5496 4.8188 4.8188 4.8188 4.8188 5.4473 5.4473 5.4473 5.4473 6.1776 6.1776 6.1776 6.1776 6.3311 6.3311 6.3311 6.3311 6.8180 6.8180 6.8180 6.8180 11.4444 11.4444 11.4444 11.4444 12.6495 12.6495 12.6495 12.6495 13.9237 13.9237 13.9237 13.9237 14.3062 14.3062 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 0.0000 0.0000 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 =-0.5000-0.5000 0.1540 ( 7164 PWs) bands (ev): -18.4771 -18.4771 -18.4771 -18.4771 -14.9141 -14.9141 -14.9141 -14.9141 -5.2318 -5.2318 -5.2318 -5.2318 -3.7035 -3.7035 -3.7035 -3.7035 -3.4003 -3.4003 -3.4003 -3.4003 -3.1873 -3.1873 -3.1873 -3.1873 3.3140 3.3140 3.3140 3.3140 3.5870 3.5870 3.5870 3.5870 3.9737 3.9737 3.9737 3.9737 4.0201 4.0201 4.0201 4.0201 4.3927 4.3927 4.3927 4.3927 4.5476 4.5476 4.5476 4.5476 4.8152 4.8152 4.8152 4.8152 5.4471 5.4471 5.4471 5.4471 6.1801 6.1801 6.1801 6.1801 6.3521 6.3521 6.3521 6.3521 6.8182 6.8182 6.8182 6.8182 11.6874 11.6874 11.6874 11.6874 12.6343 12.6343 12.6343 12.6343 13.5796 13.5796 13.5796 13.5796 13.9362 13.9362 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 0.0000 0.0000 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 9.1697 ev ! total energy = -434.12631907 Ry Harris-Foulkes estimate = -434.12631907 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -101.33876720 Ry hartree contribution = 98.28786993 Ry xc contribution = -117.81134624 Ry ewald contribution = -313.26407557 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaAgSeF.save init_run : 1.72s CPU 1.84s WALL ( 1 calls) electrons : 58.91s CPU 59.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.29s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 49.20s CPU 49.87s WALL ( 12 calls) sum_band : 8.26s CPU 8.34s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.38s CPU 1.46s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 500 calls) cegterg : 46.84s CPU 47.40s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.24s WALL ( 240 calls) addusdens : 1.18s CPU 1.18s WALL ( 12 calls) Called by *egterg: h_psi : 28.60s CPU 28.96s WALL ( 1071 calls) s_psi : 2.33s CPU 2.38s WALL ( 1071 calls) g_psi : 0.06s CPU 0.08s WALL ( 811 calls) cdiaghg : 10.90s CPU 11.03s WALL ( 1031 calls) cegterg:over : 2.03s CPU 2.02s WALL ( 811 calls) cegterg:upda : 1.65s CPU 1.72s WALL ( 811 calls) cegterg:last : 0.65s CPU 0.64s WALL ( 240 calls) cdiaghg:chol : 0.57s CPU 0.65s WALL ( 1031 calls) cdiaghg:inve : 0.47s CPU 0.45s WALL ( 1031 calls) cdiaghg:para : 0.78s CPU 0.79s WALL ( 2062 calls) Called by h_psi: h_psi:vloc : 23.71s CPU 24.06s WALL ( 1071 calls) h_psi:vnl : 4.73s CPU 4.78s WALL ( 1071 calls) add_vuspsi : 2.56s CPU 2.52s WALL ( 1071 calls) General routines calbec : 3.00s CPU 3.10s WALL ( 1311 calls) fft : 0.11s CPU 0.12s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 26.39s CPU 26.76s WALL ( 246028 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 9.04s CPU 9.27s WALL ( 246490 calls) PWSCF : 1m 5.03s CPU 1m 7.51s WALL This run was terminated on: 18:16:16 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=