Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:12: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 16 4 5214 896 134 Max 53 17 5 5229 935 149 Sum 3801 1201 349 376013 65979 10257 bravais-lattice index = 14 lattice parameter (alat) = 8.6534 a.u. unit-cell volume = 1378.2712 (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 = 639.0000 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)= 8.653433 celldm(2)= 1.000000 celldm(3)= 2.127009 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 2.127009 ) 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 0.470144 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 PseudoPot. # 2 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 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 0.1567146), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1567146), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1567146), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1567146), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1567146), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1567146), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1567146), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1567146), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1567146), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1567146), 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: 376013 G-vectors FFT dimensions: ( 72, 72, 150) Smooth grid: 65979 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 262, 82) NL pseudopotentials 0.47 Mb ( 131, 234) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5216) G-vector shells 0.02 Mb ( 2614) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 262, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.59 Mb ( 234, 2, 82) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 67.95702, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 70.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 2.4 total cpu time spent up to now is 25.9 secs total energy = -464.02206770 Ry Harris-Foulkes estimate = -464.43001668 Ry estimated scf accuracy < 0.53954163 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 4.7 total cpu time spent up to now is 35.4 secs total energy = -464.00816596 Ry Harris-Foulkes estimate = -464.55615343 Ry estimated scf accuracy < 1.29840010 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 3.6 total cpu time spent up to now is 43.5 secs total energy = -464.28453340 Ry Harris-Foulkes estimate = -464.30640320 Ry estimated scf accuracy < 0.05372862 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 4.5 total cpu time spent up to now is 52.4 secs total energy = -464.29483620 Ry Harris-Foulkes estimate = -464.29963597 Ry estimated scf accuracy < 0.01335044 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 3.1 total cpu time spent up to now is 61.0 secs total energy = -464.29743087 Ry Harris-Foulkes estimate = -464.29748448 Ry estimated scf accuracy < 0.00037523 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 6.8 total cpu time spent up to now is 75.2 secs total energy = -464.29756209 Ry Harris-Foulkes estimate = -464.29759549 Ry estimated scf accuracy < 0.00007687 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 83.5 secs total energy = -464.29757339 Ry Harris-Foulkes estimate = -464.29757435 Ry estimated scf accuracy < 0.00000317 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 3.7 total cpu time spent up to now is 94.4 secs total energy = -464.29757507 Ry Harris-Foulkes estimate = -464.29757509 Ry estimated scf accuracy < 0.00000057 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 102.3 secs total energy = -464.29757515 Ry Harris-Foulkes estimate = -464.29757520 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 3.6 total cpu time spent up to now is 110.6 secs total energy = -464.29757519 Ry Harris-Foulkes estimate = -464.29757519 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.4 total cpu time spent up to now is 120.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8213 PWs) bands (ev): -19.5390 -19.5390 -19.3727 -19.3727 -15.4721 -15.4721 -15.4532 -15.4532 -6.1025 -6.1025 -5.9729 -5.9729 -4.2262 -4.2262 -4.1062 -4.1062 -3.9916 -3.9916 -3.9099 -3.9099 -1.5074 -1.5074 -1.4629 -1.4629 -0.9138 -0.9138 -0.7819 -0.7819 -0.7318 -0.7318 -0.4317 -0.4317 -0.0526 -0.0526 -0.0523 -0.0523 0.0948 0.0948 0.2096 0.2096 0.2214 0.2214 0.5126 0.5126 2.6848 2.6848 2.7013 2.7013 2.7193 2.7193 2.8087 2.8087 3.1691 3.1691 3.2346 3.2346 4.4331 4.4331 6.6376 6.6376 6.8184 6.8184 7.5220 7.5220 8.3681 8.3681 8.7211 8.7211 8.8060 8.8060 10.0042 10.0042 10.0715 10.0715 10.7013 10.7013 11.6500 11.6500 12.1179 12.1179 12.4783 12.4783 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 0.9692 0.9692 0.0578 0.0578 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 0.1567 ( 8242 PWs) bands (ev): -19.5389 -19.5389 -19.3727 -19.3727 -15.4721 -15.4721 -15.4532 -15.4532 -6.1012 -6.1012 -5.9747 -5.9747 -4.2267 -4.2267 -4.0932 -4.0932 -4.0061 -4.0061 -3.9092 -3.9092 -1.4945 -1.4945 -1.4648 -1.4648 -0.9139 -0.9139 -0.7824 -0.7824 -0.7313 -0.7313 -0.4325 -0.4325 -0.0526 -0.0526 -0.0525 -0.0525 0.0946 0.0946 0.2096 0.2096 0.2261 0.2261 0.5196 0.5196 2.5548 2.5548 2.6855 2.6855 2.7213 2.7213 2.8115 2.8115 3.1651 3.1651 3.2314 3.2314 4.6703 4.6703 6.6483 6.6483 6.8270 6.8270 7.3356 7.3356 8.3328 8.3328 8.7100 8.7100 8.8770 8.8770 10.0094 10.0094 10.2790 10.2790 10.6241 10.6241 11.7842 11.7842 12.1102 12.1103 12.3446 12.3447 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 0.9862 0.9862 0.0003 0.0003 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 ( 8223 PWs) bands (ev): -19.5189 -19.5189 -19.3741 -19.3741 -15.4889 -15.4889 -15.4712 -15.4712 -6.1136 -6.1136 -5.9684 -5.9684 -4.2433 -4.2433 -4.1385 -4.1385 -3.9553 -3.9553 -3.9213 -3.9213 -1.4729 -1.4729 -1.3943 -1.3943 -0.8735 -0.8735 -0.7447 -0.7447 -0.7157 -0.7157 -0.3942 -0.3942 -0.1086 -0.1086 -0.0569 -0.0569 0.0840 0.0840 0.1273 0.1273 0.2713 0.2713 0.5930 0.5930 2.7091 2.7091 2.7432 2.7432 2.7460 2.7460 2.8272 2.8272 3.1360 3.1360 3.2078 3.2078 4.5237 4.5237 5.6493 5.6493 6.8941 6.8941 7.3866 7.3866 7.7145 7.7145 8.4676 8.4676 9.4859 9.4859 10.4042 10.4042 10.6995 10.6995 11.2126 11.2126 11.5715 11.5715 11.9614 11.9614 12.2416 12.2416 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 0.1567 ( 8236 PWs) bands (ev): -19.5189 -19.5189 -19.3741 -19.3741 -15.4889 -15.4889 -15.4712 -15.4712 -6.1130 -6.1130 -5.9694 -5.9694 -4.2468 -4.2468 -4.1303 -4.1303 -3.9605 -3.9605 -3.9213 -3.9213 -1.4680 -1.4680 -1.3916 -1.3916 -0.8734 -0.8734 -0.7449 -0.7449 -0.7149 -0.7149 -0.3945 -0.3945 -0.1094 -0.1094 -0.0569 -0.0569 0.0840 0.0840 0.1270 0.1270 0.2718 0.2718 0.5980 0.5980 2.6408 2.6408 2.7133 2.7133 2.7444 2.7444 2.8285 2.8285 3.1370 3.1370 3.2320 3.2320 4.6258 4.6258 5.6094 5.6094 6.9048 6.9048 7.3818 7.3818 7.7842 7.7842 8.4654 8.4654 9.5087 9.5087 10.4666 10.4666 10.7248 10.7248 11.3715 11.3715 11.4747 11.4747 11.6732 11.6732 11.9037 11.9037 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 ( 8248 PWs) bands (ev): -19.4699 -19.4699 -19.3854 -19.3854 -15.5210 -15.5210 -15.5093 -15.5093 -6.1038 -6.1038 -5.9907 -5.9907 -4.2400 -4.2400 -4.1134 -4.1134 -3.9985 -3.9985 -3.9744 -3.9744 -1.3778 -1.3778 -1.3010 -1.3010 -0.7649 -0.7649 -0.7078 -0.7078 -0.6172 -0.6172 -0.3436 -0.3436 -0.0915 -0.0915 -0.0518 -0.0518 0.0313 0.0313 0.1337 0.1337 0.1539 0.1539 0.7594 0.7594 2.7789 2.7789 2.7999 2.7999 2.8188 2.8188 2.8689 2.8689 3.0321 3.0321 3.1786 3.1786 4.4213 4.4213 4.5080 4.5080 6.8205 6.8205 7.2826 7.2826 7.4825 7.4825 8.2096 8.2096 9.9329 9.9329 10.3446 10.3446 10.5233 10.5233 11.4751 11.4751 11.5060 11.5060 12.2938 12.2938 12.3290 12.3290 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 0.1567 ( 8234 PWs) bands (ev): -19.4699 -19.4699 -19.3854 -19.3854 -15.5210 -15.5210 -15.5093 -15.5093 -6.1037 -6.1037 -5.9910 -5.9910 -4.2432 -4.2432 -4.1094 -4.1094 -3.9988 -3.9988 -3.9746 -3.9746 -1.3770 -1.3770 -1.2997 -1.2997 -0.7649 -0.7649 -0.7078 -0.7078 -0.6157 -0.6157 -0.3429 -0.3429 -0.0914 -0.0914 -0.0517 -0.0517 0.0315 0.0315 0.1337 0.1337 0.1568 0.1568 0.7540 0.7540 2.7836 2.7836 2.7997 2.7997 2.8310 2.8310 2.8697 2.8697 3.0312 3.0312 3.1711 3.1711 4.3657 4.3657 4.4509 4.4509 6.9762 6.9762 7.3170 7.3170 7.5766 7.5766 8.2171 8.2171 9.8771 9.8771 10.3263 10.3263 10.4964 10.4964 11.4175 11.4175 11.7018 11.7018 11.9807 11.9807 12.2057 12.2057 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 ( 8256 PWs) bands (ev): -19.4182 -19.4182 -19.4182 -19.4182 -15.5328 -15.5328 -15.5328 -15.5328 -6.0502 -6.0502 -6.0502 -6.0502 -4.1400 -4.1400 -4.1400 -4.1400 -4.0439 -4.0439 -4.0439 -4.0439 -1.2991 -1.2991 -1.2991 -1.2991 -0.7020 -0.7020 -0.7020 -0.7020 -0.4502 -0.4502 -0.4502 -0.4502 -0.0274 -0.0274 -0.0274 -0.0274 -0.0087 -0.0087 -0.0087 -0.0087 0.5371 0.5371 0.5371 0.5371 2.8400 2.8400 2.8400 2.8400 2.9046 2.9046 2.9046 2.9046 3.0204 3.0204 3.0204 3.0204 4.1627 4.1627 4.1627 4.1627 7.0274 7.0274 7.0274 7.0274 7.8269 7.8269 7.8269 7.8269 10.1368 10.1368 10.1368 10.1368 10.7456 10.7456 10.7456 10.7456 11.6140 11.6140 11.6140 11.6140 12.8104 12.8104 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 0.1567 ( 8244 PWs) bands (ev): -19.4182 -19.4182 -19.4182 -19.4182 -15.5328 -15.5328 -15.5328 -15.5328 -6.0503 -6.0503 -6.0503 -6.0503 -4.1419 -4.1419 -4.1419 -4.1419 -4.0420 -4.0420 -4.0420 -4.0420 -1.2990 -1.2990 -1.2990 -1.2990 -0.7019 -0.7019 -0.7019 -0.7019 -0.4496 -0.4496 -0.4496 -0.4496 -0.0272 -0.0272 -0.0272 -0.0272 -0.0087 -0.0087 -0.0087 -0.0087 0.5426 0.5426 0.5426 0.5426 2.8389 2.8389 2.8389 2.8389 2.9031 2.9031 2.9031 2.9031 3.0115 3.0115 3.0115 3.0115 4.1298 4.1298 4.1298 4.1298 7.1239 7.1239 7.1239 7.1239 7.8404 7.8404 7.8404 7.8404 10.1553 10.1553 10.1553 10.1553 10.8354 10.8354 10.8354 10.8354 11.7035 11.7035 11.7035 11.7035 12.0549 12.0549 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 ( 8228 PWs) bands (ev): -19.5001 -19.5001 -19.3741 -19.3741 -15.5058 -15.5058 -15.4893 -15.4893 -6.1247 -6.1247 -5.9630 -5.9630 -4.2716 -4.2716 -4.1308 -4.1308 -3.9730 -3.9730 -3.9008 -3.9008 -1.4479 -1.4479 -1.3522 -1.3522 -0.8605 -0.8605 -0.7230 -0.7230 -0.6614 -0.6614 -0.3680 -0.3680 -0.1185 -0.1185 -0.0491 -0.0491 0.0591 0.0591 0.1180 0.1180 0.2389 0.2389 0.6819 0.6819 2.7146 2.7146 2.7413 2.7413 2.8018 2.8018 2.8689 2.8689 3.0371 3.0371 3.2662 3.2662 4.5625 4.5625 5.5825 5.5825 6.1422 6.1422 7.2879 7.2879 7.6759 7.6759 7.7223 7.7223 10.4849 10.4849 10.6955 10.6955 10.7615 10.7615 11.1818 11.1818 11.6526 11.6526 11.7419 11.7419 12.0772 12.0772 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 0.1567 ( 8226 PWs) bands (ev): -19.5001 -19.5001 -19.3741 -19.3741 -15.5058 -15.5058 -15.4893 -15.4893 -6.1245 -6.1245 -5.9636 -5.9636 -4.2748 -4.2748 -4.1246 -4.1246 -3.9749 -3.9749 -3.9018 -3.9018 -1.4444 -1.4444 -1.3499 -1.3499 -0.8605 -0.8605 -0.7234 -0.7234 -0.6595 -0.6595 -0.3679 -0.3679 -0.1194 -0.1194 -0.0488 -0.0488 0.0591 0.0591 0.1177 0.1177 0.2392 0.2392 0.6777 0.6777 2.6821 2.6821 2.7412 2.7412 2.7805 2.7805 2.8560 2.8560 3.0809 3.0809 3.2651 3.2651 4.5882 4.5882 5.5910 5.5910 6.0586 6.0586 7.3182 7.3182 7.6543 7.6543 7.8961 7.8961 10.4813 10.4813 10.6404 10.6404 11.0185 11.0185 11.3862 11.3862 11.6264 11.6264 11.8388 11.8388 11.8649 11.8649 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 ( 8219 PWs) bands (ev): -19.4548 -19.4548 -19.3812 -19.3812 -15.5382 -15.5382 -15.5273 -15.5273 -6.1190 -6.1190 -5.9795 -5.9795 -4.2702 -4.2702 -4.1048 -4.1048 -4.0196 -4.0196 -3.9329 -3.9329 -1.3818 -1.3818 -1.3002 -1.3002 -0.8030 -0.8030 -0.7114 -0.7114 -0.5281 -0.5281 -0.3274 -0.3274 -0.0898 -0.0898 -0.0239 -0.0239 0.0353 0.0353 0.1018 0.1018 0.2154 0.2154 0.8129 0.8129 2.6923 2.6923 2.8179 2.8179 2.8688 2.8688 2.9334 2.9334 2.9888 2.9888 3.2680 3.2680 4.4255 4.4255 4.6135 4.6135 6.4133 6.4133 6.8114 6.8114 7.2747 7.2747 7.5509 7.5509 10.3406 10.3406 10.5190 10.5190 10.7212 10.7212 11.0333 11.0333 11.6677 11.6677 12.5007 12.5007 12.5911 12.5911 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 0.1567 ( 8221 PWs) bands (ev): -19.4548 -19.4548 -19.3812 -19.3812 -15.5382 -15.5382 -15.5272 -15.5272 -6.1191 -6.1191 -5.9797 -5.9797 -4.2726 -4.2726 -4.1020 -4.1020 -4.0197 -4.0197 -3.9329 -3.9329 -1.3808 -1.3808 -1.3000 -1.3000 -0.8030 -0.8030 -0.7117 -0.7117 -0.5262 -0.5262 -0.3258 -0.3258 -0.0900 -0.0900 -0.0237 -0.0237 0.0363 0.0363 0.1028 0.1028 0.2203 0.2203 0.7986 0.7986 2.7031 2.7031 2.8206 2.8206 2.8707 2.8707 2.9344 2.9344 2.9802 2.9802 3.2676 3.2676 4.3971 4.3971 4.5850 4.5850 6.3842 6.3842 6.8638 6.8638 7.3349 7.3349 7.5870 7.5870 10.3546 10.3546 10.5670 10.5670 10.8436 10.8436 11.3265 11.3265 11.6661 11.6661 12.1253 12.1253 12.3896 12.3896 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 ( 8210 PWs) bands (ev): -19.4084 -19.4084 -19.4084 -19.4084 -15.5514 -15.5514 -15.5495 -15.5495 -6.0952 -6.0952 -6.0085 -6.0085 -4.2085 -4.2085 -4.1383 -4.1383 -4.0339 -4.0339 -3.9796 -3.9796 -1.3364 -1.3364 -1.2968 -1.2968 -0.7450 -0.7450 -0.7195 -0.7195 -0.4405 -0.4405 -0.3607 -0.3607 -0.0851 -0.0851 -0.0409 -0.0409 0.0417 0.0417 0.0596 0.0596 0.5889 0.5889 0.5989 0.5989 2.7533 2.7533 2.8221 2.8221 2.8820 2.8820 2.8969 2.8969 3.1272 3.1272 3.1779 3.1779 4.2016 4.2016 4.2215 4.2215 6.7394 6.7394 6.8629 6.8629 7.0538 7.0538 7.2523 7.2523 10.2381 10.2381 10.3060 10.3060 10.8345 10.8345 10.8377 10.8377 12.0261 12.0261 12.0526 12.0526 12.4939 12.4941 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 0.1567 ( 8228 PWs) bands (ev): -19.4084 -19.4084 -19.4084 -19.4084 -15.5514 -15.5514 -15.5495 -15.5495 -6.0954 -6.0954 -6.0085 -6.0085 -4.2106 -4.2106 -4.1381 -4.1381 -4.0316 -4.0316 -3.9797 -3.9797 -1.3371 -1.3371 -1.2973 -1.2973 -0.7451 -0.7451 -0.7196 -0.7196 -0.4400 -0.4400 -0.3593 -0.3593 -0.0851 -0.0851 -0.0412 -0.0412 0.0421 0.0421 0.0598 0.0598 0.5976 0.5976 0.6071 0.6071 2.7200 2.7200 2.7791 2.7791 2.8845 2.8845 2.9000 2.9000 3.1303 3.1303 3.1815 3.1815 4.2243 4.2243 4.2304 4.2304 6.7462 6.7462 6.8641 6.8641 7.0680 7.0680 7.2547 7.2547 10.3149 10.3149 10.3869 10.3869 11.0334 11.0334 11.0431 11.0431 11.7120 11.7120 11.7525 11.7525 12.4978 12.4983 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 ( 8246 PWs) bands (ev): -19.4200 -19.4200 -19.3770 -19.3770 -15.5719 -15.5719 -15.5645 -15.5645 -6.1183 -6.1183 -5.9879 -5.9879 -4.2771 -4.2771 -4.1008 -4.1008 -4.0177 -4.0177 -3.9457 -3.9457 -1.3801 -1.3801 -1.3167 -1.3167 -0.8178 -0.8178 -0.7331 -0.7331 -0.4141 -0.4141 -0.2756 -0.2756 -0.1005 -0.1005 -0.0463 -0.0463 0.0944 0.0944 0.1200 0.1200 0.3926 0.3926 0.8795 0.8795 2.6528 2.6528 2.8128 2.8128 2.9174 2.9174 2.9787 2.9787 3.1246 3.1246 3.3161 3.3161 4.3462 4.3462 4.5978 4.5978 5.7100 5.7100 6.4169 6.4169 6.8701 6.8701 6.9482 6.9482 10.2048 10.2048 10.2897 10.2897 10.5721 10.5721 10.6364 10.6364 12.4715 12.4715 12.8347 12.8347 12.9065 12.9065 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 0.1567 ( 8229 PWs) bands (ev): -19.4200 -19.4200 -19.3770 -19.3770 -15.5719 -15.5719 -15.5645 -15.5645 -6.1184 -6.1184 -5.9879 -5.9879 -4.2787 -4.2787 -4.0999 -4.0999 -4.0173 -4.0173 -3.9447 -3.9447 -1.3803 -1.3803 -1.3196 -1.3196 -0.8178 -0.8178 -0.7333 -0.7333 -0.4130 -0.4130 -0.2723 -0.2723 -0.1005 -0.1005 -0.0465 -0.0465 0.0954 0.0954 0.1206 0.1206 0.4113 0.4113 0.8632 0.8632 2.6339 2.6339 2.8160 2.8160 2.9169 2.9169 2.9803 2.9803 3.1185 3.1185 3.3143 3.3143 4.3712 4.3712 4.5973 4.5973 5.6838 5.6838 6.4132 6.4132 6.8352 6.8352 6.9367 6.9367 10.3922 10.3922 10.5718 10.5718 10.6652 10.6652 10.8686 10.8686 12.0668 12.0668 12.3669 12.3669 12.7487 12.7488 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 ( 8226 PWs) bands (ev): -19.3886 -19.3886 -19.3886 -19.3886 -15.5870 -15.5870 -15.5851 -15.5851 -6.0987 -6.0987 -6.0112 -6.0112 -4.2384 -4.2384 -4.1347 -4.1347 -3.9998 -3.9998 -3.9801 -3.9801 -1.3704 -1.3704 -1.3375 -1.3375 -0.7893 -0.7893 -0.7739 -0.7739 -0.3545 -0.3545 -0.2665 -0.2665 -0.1070 -0.1070 -0.0589 -0.0589 0.1129 0.1129 0.1295 0.1295 0.7164 0.7164 0.7267 0.7267 2.7050 2.7050 2.7440 2.7440 2.9905 2.9905 3.0144 3.0144 3.2371 3.2371 3.2694 3.2694 4.2577 4.2577 4.3100 4.3100 6.0080 6.0080 6.1097 6.1097 6.5871 6.5871 6.6170 6.6170 10.1271 10.1271 10.1784 10.1784 10.5338 10.5338 10.5953 10.5953 12.5337 12.5337 12.5543 12.5543 13.1524 13.1525 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 0.1567 ( 8236 PWs) bands (ev): -19.3886 -19.3886 -19.3886 -19.3886 -15.5870 -15.5870 -15.5851 -15.5851 -6.0988 -6.0988 -6.0113 -6.0113 -4.2397 -4.2397 -4.1350 -4.1350 -3.9983 -3.9983 -3.9795 -3.9795 -1.3734 -1.3734 -1.3405 -1.3405 -0.7894 -0.7894 -0.7740 -0.7740 -0.3537 -0.3537 -0.2645 -0.2645 -0.1070 -0.1070 -0.0593 -0.0593 0.1133 0.1133 0.1296 0.1296 0.7334 0.7334 0.7422 0.7422 2.6640 2.6640 2.6958 2.6958 2.9923 2.9923 3.0157 3.0157 3.2356 3.2356 3.2692 3.2692 4.3062 4.3062 4.3455 4.3455 6.0012 6.0012 6.1023 6.1023 6.5392 6.5392 6.5718 6.5718 10.3519 10.3519 10.4045 10.4045 10.6467 10.6467 10.6948 10.6948 12.4026 12.4026 12.4054 12.4054 12.7596 12.7596 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 ( 8292 PWs) bands (ev): -19.3786 -19.3786 -19.3786 -19.3786 -15.6040 -15.6040 -15.6040 -15.6040 -6.0566 -6.0566 -6.0566 -6.0566 -4.1828 -4.1828 -4.1828 -4.1828 -3.9937 -3.9937 -3.9937 -3.9937 -1.3731 -1.3731 -1.3731 -1.3731 -0.8043 -0.8043 -0.8043 -0.8043 -0.2692 -0.2692 -0.2692 -0.2692 -0.0860 -0.0860 -0.0860 -0.0860 0.1522 0.1522 0.1522 0.1522 0.7953 0.7953 0.7953 0.7953 2.7212 2.7212 2.7212 2.7212 3.0808 3.0808 3.0808 3.0808 3.2709 3.2709 3.2709 3.2709 4.2589 4.2589 4.2589 4.2589 5.9665 5.9665 5.9665 5.9665 6.1630 6.1630 6.1630 6.1630 10.0846 10.0846 10.0846 10.0846 10.4370 10.4370 10.4370 10.4370 13.0452 13.0452 13.0452 13.0453 13.5561 13.5563 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 0.1567 ( 8224 PWs) bands (ev): -19.3785 -19.3785 -19.3785 -19.3785 -15.6040 -15.6040 -15.6040 -15.6040 -6.0566 -6.0566 -6.0566 -6.0566 -4.1837 -4.1837 -4.1837 -4.1837 -3.9924 -3.9924 -3.9924 -3.9924 -1.3776 -1.3776 -1.3776 -1.3776 -0.8042 -0.8042 -0.8042 -0.8042 -0.2681 -0.2681 -0.2681 -0.2681 -0.0857 -0.0857 -0.0857 -0.0857 0.1524 0.1524 0.1524 0.1524 0.8169 0.8169 0.8169 0.8169 2.6891 2.6891 2.6891 2.6891 3.0808 3.0808 3.0808 3.0808 3.2704 3.2704 3.2704 3.2704 4.2592 4.2592 4.2592 4.2592 5.9635 5.9635 5.9635 5.9635 6.1536 6.1536 6.1536 6.1536 10.3573 10.3573 10.3573 10.3573 10.5018 10.5018 10.5018 10.5018 12.5344 12.5344 12.5344 12.5344 12.8489 12.8489 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 8.7680 ev ! total energy = -464.29757519 Ry Harris-Foulkes estimate = -464.29757519 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -148.93400706 Ry hartree contribution = 118.10245960 Ry xc contribution = -130.42968511 Ry ewald contribution = -303.03633317 Ry smearing contrib. (-TS) = -0.00000945 Ry convergence has been achieved in 11 iterations Writing output data file BaCdSbF.save init_run : 3.35s CPU 3.61s WALL ( 1 calls) electrons : 107.75s CPU 111.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.37s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 90.36s CPU 91.25s WALL ( 12 calls) sum_band : 14.45s CPU 16.04s WALL ( 12 calls) v_of_rho : 0.23s CPU 0.22s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.21s CPU 0.20s WALL ( 12 calls) newd : 2.70s CPU 4.41s WALL ( 12 calls) mix_rho : 0.11s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 500 calls) cegterg : 88.50s CPU 89.25s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.73s WALL ( 240 calls) addusdens : 1.94s CPU 3.41s WALL ( 12 calls) Called by *egterg: h_psi : 53.50s CPU 54.25s WALL ( 1210 calls) s_psi : 2.42s CPU 2.48s WALL ( 1210 calls) g_psi : 0.04s CPU 0.05s WALL ( 950 calls) cdiaghg : 27.58s CPU 27.54s WALL ( 1170 calls) cegterg:over : 2.73s CPU 2.79s WALL ( 950 calls) cegterg:upda : 1.84s CPU 1.82s WALL ( 950 calls) cegterg:last : 0.61s CPU 0.62s WALL ( 240 calls) cdiaghg:chol : 1.06s CPU 0.98s WALL ( 1170 calls) cdiaghg:inve : 0.80s CPU 0.77s WALL ( 1170 calls) cdiaghg:para : 1.70s CPU 1.69s WALL ( 2340 calls) Called by h_psi: h_psi:vloc : 47.92s CPU 48.58s WALL ( 1210 calls) h_psi:vnl : 5.48s CPU 5.59s WALL ( 1210 calls) add_vuspsi : 2.73s CPU 2.79s WALL ( 1210 calls) General routines calbec : 3.73s CPU 3.78s WALL ( 1450 calls) fft : 0.67s CPU 0.68s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 53.91s CPU 54.65s WALL ( 252292 calls) interpolate : 0.22s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 41.03s CPU 41.93s WALL ( 252754 calls) PWSCF : 1m59.53s CPU 2m 8.14s WALL This run was terminated on: 23:14:13 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=