Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:50:50 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 49 31 9 3439 1713 257 Max 50 32 10 3449 1737 267 Sum 1765 1117 325 124005 62143 9393 bravais-lattice index = 14 lattice parameter (alat) = 8.3873 a.u. unit-cell volume = 1299.9602 (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)= 8.387265 celldm(2)= 1.000000 celldm(3)= 2.203276 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 2.203276 ) 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 0.453870 ) 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 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1512899), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1512899), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1512899), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1512899), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1512899), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1512899), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1512899), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1512899), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1512899), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1512899), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 124005 G-vectors FFT dimensions: ( 48, 48, 108) Smooth grid: 62143 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 470, 82) NL pseudopotentials 0.84 Mb ( 235, 234) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.03 Mb ( 3446) G-vector shells 0.01 Mb ( 1641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 470, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.59 Mb ( 234, 2, 82) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 67.95792, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 76.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 2.4 total cpu time spent up to now is 16.9 secs total energy = -559.94928490 Ry Harris-Foulkes estimate = -560.34263759 Ry estimated scf accuracy < 0.52042753 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 4.4 total cpu time spent up to now is 23.8 secs total energy = -559.91492323 Ry Harris-Foulkes estimate = -560.47895979 Ry estimated scf accuracy < 1.35779310 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 3.8 total cpu time spent up to now is 30.3 secs total energy = -560.19922759 Ry Harris-Foulkes estimate = -560.22204294 Ry estimated scf accuracy < 0.05879542 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 3.7 total cpu time spent up to now is 35.9 secs total energy = -560.21007145 Ry Harris-Foulkes estimate = -560.21425054 Ry estimated scf accuracy < 0.01182414 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41.5 secs total energy = -560.21245739 Ry Harris-Foulkes estimate = -560.21267134 Ry estimated scf accuracy < 0.00069448 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 7.8 total cpu time spent up to now is 48.6 secs total energy = -560.21250123 Ry Harris-Foulkes estimate = -560.21254687 Ry estimated scf accuracy < 0.00012999 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.4 total cpu time spent up to now is 54.0 secs total energy = -560.21251349 Ry Harris-Foulkes estimate = -560.21252126 Ry estimated scf accuracy < 0.00001512 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 59.8 secs total energy = -560.21251816 Ry Harris-Foulkes estimate = -560.21251823 Ry estimated scf accuracy < 0.00000098 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 66.6 secs total energy = -560.21251828 Ry Harris-Foulkes estimate = -560.21251839 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 72.0 secs total energy = -560.21251834 Ry Harris-Foulkes estimate = -560.21251834 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 3.3 total cpu time spent up to now is 77.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7757 PWs) bands (ev): -19.8808 -19.8808 -19.7045 -19.7045 -15.9003 -15.9003 -15.8867 -15.8867 -6.4030 -6.4030 -6.2981 -6.2981 -4.5207 -4.5207 -4.4201 -4.4201 -4.3271 -4.3271 -4.2277 -4.2277 -2.1649 -2.1649 -1.0529 -1.0529 0.6741 0.6741 0.6976 0.6976 0.7345 0.7345 0.8063 0.8063 1.0280 1.0280 1.0908 1.0908 1.1140 1.1140 1.1837 1.1837 1.2500 1.2500 1.3663 1.3663 2.2038 2.2038 2.2292 2.2292 2.2669 2.2669 2.3141 2.3141 2.8186 2.8186 2.8809 2.8809 4.1472 4.1472 6.0329 6.0329 6.2799 6.2799 7.2701 7.2701 7.7126 7.7126 8.0573 8.0573 8.4133 8.4133 9.4819 9.4819 10.1894 10.1894 10.2214 10.2214 10.9151 10.9151 12.0334 12.0334 12.3853 12.3854 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 0.0003 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 0.0000 0.1513 ( 7770 PWs) bands (ev): -19.8808 -19.8808 -19.7045 -19.7045 -15.9003 -15.9003 -15.8867 -15.8867 -6.4009 -6.4009 -6.3010 -6.3010 -4.5207 -4.5207 -4.3998 -4.3998 -4.3479 -4.3479 -4.2278 -4.2278 -2.1596 -2.1596 -1.0486 -1.0486 0.6741 0.6741 0.6968 0.6968 0.7316 0.7316 0.8101 0.8101 1.0439 1.0439 1.0886 1.0886 1.1141 1.1141 1.1831 1.1831 1.2500 1.2500 1.3692 1.3692 2.1351 2.1351 2.2045 2.2045 2.2325 2.2325 2.3178 2.3178 2.8148 2.8148 2.8779 2.8779 4.3721 4.3721 6.0402 6.0402 6.2838 6.2838 7.0543 7.0543 7.7520 7.7520 8.0133 8.0133 8.4027 8.4027 9.5534 9.5534 9.7811 9.7811 10.7663 10.7663 11.3442 11.3442 11.6043 11.6043 12.1469 12.1469 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 0.0007 0.0007 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 0.1429-0.0000 ( 7789 PWs) bands (ev): -19.8638 -19.8638 -19.7041 -19.7041 -15.9130 -15.9130 -15.9018 -15.9018 -6.4228 -6.4228 -6.2917 -6.2917 -4.5521 -4.5521 -4.4576 -4.4576 -4.2885 -4.2885 -4.2350 -4.2350 -2.0654 -2.0654 -1.0300 -1.0300 0.6822 0.6822 0.7118 0.7118 0.7397 0.7397 0.8173 0.8173 1.0188 1.0188 1.1007 1.1007 1.1435 1.1435 1.1777 1.1777 1.2545 1.2545 1.3387 1.3387 2.2395 2.2395 2.2492 2.2492 2.3109 2.3109 2.3392 2.3392 2.7860 2.7860 2.8490 2.8490 4.2240 4.2240 5.1388 5.1388 6.2894 6.2894 7.1491 7.1491 7.5045 7.5045 8.1912 8.1912 8.4676 8.4676 10.0618 10.0618 10.3628 10.3628 10.7490 10.7490 11.2279 11.2279 11.9400 11.9400 12.0471 12.0473 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 0.9998 0.9998 0.0000 0.0000 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 0.1429 0.1513 ( 7789 PWs) bands (ev): -19.8637 -19.8637 -19.7041 -19.7041 -15.9130 -15.9130 -15.9018 -15.9018 -6.4217 -6.4217 -6.2934 -6.2934 -4.5568 -4.5568 -4.4441 -4.4441 -4.2971 -4.2971 -4.2351 -4.2351 -2.0611 -2.0611 -1.0288 -1.0288 0.6821 0.6821 0.7114 0.7114 0.7383 0.7383 0.8187 0.8187 1.0226 1.0226 1.1000 1.1000 1.1477 1.1477 1.1774 1.1774 1.2572 1.2572 1.3429 1.3429 2.2056 2.2056 2.2402 2.2402 2.2583 2.2583 2.3371 2.3371 2.7883 2.7883 2.8688 2.8688 4.3461 4.3461 5.1102 5.1102 6.2964 6.2964 7.1024 7.1024 7.5164 7.5164 8.1800 8.1800 8.5078 8.5078 10.1309 10.1309 10.2166 10.2166 11.1055 11.1055 11.1444 11.1444 11.5188 11.5188 11.6760 11.6760 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 0.9999 0.9999 0.0000 0.0000 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 0.2857-0.0000 ( 7755 PWs) bands (ev): -19.8199 -19.8199 -19.7082 -19.7082 -15.9419 -15.9419 -15.9357 -15.9357 -6.4376 -6.4376 -6.3062 -6.3062 -4.5952 -4.5952 -4.4490 -4.4490 -4.2972 -4.2972 -4.2900 -4.2900 -1.7796 -1.7796 -1.0026 -1.0026 0.7133 0.7133 0.7459 0.7459 0.7565 0.7565 0.8416 0.8416 1.0370 1.0370 1.0993 1.0993 1.1448 1.1448 1.1631 1.1631 1.2400 1.2400 1.3559 1.3559 2.3079 2.3079 2.3238 2.3238 2.3798 2.3798 2.4027 2.4027 2.6875 2.6875 2.8099 2.8099 4.0096 4.0096 4.1845 4.1845 6.4810 6.4810 6.6660 6.6660 7.2889 7.2889 7.9843 7.9843 9.0628 9.0628 10.1462 10.1462 10.3908 10.3908 11.3707 11.3707 11.5776 11.5776 11.6327 11.6327 12.1275 12.1275 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 0.2857 0.1513 ( 7777 PWs) bands (ev): -19.8199 -19.8199 -19.7082 -19.7082 -15.9419 -15.9419 -15.9357 -15.9357 -6.4373 -6.4373 -6.3068 -6.3068 -4.5990 -4.5990 -4.4413 -4.4413 -4.2990 -4.2990 -4.2916 -4.2916 -1.7755 -1.7755 -1.0059 -1.0059 0.7133 0.7133 0.7458 0.7458 0.7563 0.7563 0.8411 0.8411 1.0367 1.0367 1.0991 1.0991 1.1448 1.1448 1.1630 1.1630 1.2400 1.2400 1.3580 1.3580 2.3083 2.3083 2.3245 2.3245 2.3837 2.3837 2.3928 2.3928 2.6863 2.6863 2.8249 2.8249 3.9525 3.9525 4.1625 4.1625 6.5709 6.5709 6.7318 6.7318 7.3477 7.3477 7.9805 7.9805 9.0696 9.0696 10.0709 10.0709 10.3297 10.3297 11.2382 11.2382 11.4975 11.4975 11.6323 11.6323 11.9604 11.9605 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 0.4286-0.0000 ( 7747 PWs) bands (ev): -19.7681 -19.7681 -19.7278 -19.7278 -15.9652 -15.9652 -15.9634 -15.9634 -6.4115 -6.4115 -6.3554 -6.3554 -4.5533 -4.5533 -4.4425 -4.4425 -4.3864 -4.3864 -4.3385 -4.3385 -1.3939 -1.3939 -1.0949 -1.0949 0.7542 0.7542 0.7669 0.7669 0.8032 0.8032 0.8518 0.8518 1.0915 1.0915 1.1009 1.1009 1.1221 1.1221 1.1611 1.1611 1.1792 1.1792 1.3186 1.3186 2.3838 2.3838 2.3955 2.3955 2.4430 2.4430 2.5057 2.5057 2.5702 2.5702 2.7386 2.7386 3.5693 3.5693 3.7542 3.7542 6.5534 6.5534 6.9342 6.9342 7.1784 7.1784 7.6268 7.6268 9.4708 9.4708 9.9135 9.9135 10.2217 10.2217 10.8803 10.8803 11.1763 11.1763 11.4359 11.4359 12.3793 12.3793 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 0.4286 0.1513 ( 7758 PWs) bands (ev): -19.7681 -19.7681 -19.7278 -19.7278 -15.9652 -15.9652 -15.9634 -15.9634 -6.4114 -6.4114 -6.3556 -6.3556 -4.5555 -4.5555 -4.4415 -4.4415 -4.3856 -4.3856 -4.3379 -4.3379 -1.3901 -1.3901 -1.0957 -1.0957 0.7545 0.7545 0.7670 0.7670 0.8033 0.8033 0.8520 0.8520 1.0918 1.0918 1.1016 1.1016 1.1222 1.1222 1.1612 1.1612 1.1796 1.1796 1.3194 1.3194 2.3852 2.3852 2.3962 2.3962 2.4431 2.4431 2.5185 2.5185 2.5811 2.5811 2.6826 2.6826 3.5625 3.5625 3.7408 3.7408 6.6299 6.6299 6.9871 6.9871 7.2093 7.2093 7.6333 7.6333 9.4781 9.4781 9.9226 9.9226 10.2447 10.2447 10.9559 10.9559 11.1486 11.1486 11.4906 11.4906 11.7230 11.7230 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 = 0.1429 0.1429-0.0000 ( 7789 PWs) bands (ev): -19.8474 -19.8474 -19.7029 -19.7029 -15.9259 -15.9259 -15.9166 -15.9166 -6.4398 -6.4398 -6.2873 -6.2873 -4.5870 -4.5870 -4.4577 -4.4577 -4.3065 -4.3065 -4.2161 -4.2161 -1.9694 -1.9694 -1.0066 -1.0066 0.6785 0.6785 0.7305 0.7305 0.7449 0.7449 0.8290 0.8290 1.0191 1.0191 1.1088 1.1088 1.1558 1.1558 1.1739 1.1739 1.2597 1.2597 1.3219 1.3219 2.2720 2.2720 2.2765 2.2765 2.3366 2.3366 2.3710 2.3710 2.6964 2.6964 2.8892 2.8892 4.2620 4.2620 4.9977 4.9977 5.6415 5.6415 7.0649 7.0649 7.4888 7.4888 7.5021 7.5021 9.4302 9.4302 10.2764 10.2764 10.7334 10.7334 10.9600 10.9600 11.3926 11.3926 11.4258 11.4258 11.5928 11.5929 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 = 0.1429 0.1429 0.1513 ( 7783 PWs) bands (ev): -19.8474 -19.8474 -19.7029 -19.7029 -15.9259 -15.9259 -15.9166 -15.9166 -6.4392 -6.4392 -6.2884 -6.2884 -4.5916 -4.5916 -4.4462 -4.4462 -4.3114 -4.3114 -4.2179 -4.2179 -1.9646 -1.9646 -1.0091 -1.0091 0.6784 0.6784 0.7302 0.7302 0.7441 0.7441 0.8289 0.8289 1.0196 1.0196 1.1083 1.1083 1.1575 1.1575 1.1742 1.1742 1.2616 1.2616 1.3272 1.3272 2.2517 2.2517 2.2756 2.2756 2.2875 2.2875 2.3691 2.3691 2.7353 2.7353 2.8874 2.8874 4.3153 4.3153 5.0014 5.0014 5.5753 5.5753 7.0851 7.0851 7.4421 7.4421 7.6397 7.6397 9.4544 9.4544 10.3262 10.3262 10.8200 10.8200 11.1110 11.1110 11.2261 11.2261 11.2853 11.2853 11.5447 11.5447 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 = 0.1429 0.2857-0.0000 ( 7760 PWs) bands (ev): -19.8057 -19.8057 -19.7046 -19.7046 -15.9554 -15.9554 -15.9501 -15.9501 -6.4539 -6.4539 -6.3011 -6.3011 -4.6197 -4.6197 -4.4465 -4.4465 -4.3500 -4.3500 -4.2400 -4.2400 -1.6960 -1.6960 -0.9760 -0.9760 0.6918 0.6918 0.7569 0.7569 0.7698 0.7698 0.8530 0.8530 1.0429 1.0429 1.1102 1.1102 1.1401 1.1401 1.1635 1.1635 1.2271 1.2271 1.3709 1.3709 2.2706 2.2706 2.3635 2.3635 2.4007 2.4007 2.4920 2.4920 2.5840 2.5840 2.8861 2.8861 4.0539 4.0539 4.1832 4.1832 5.8139 5.8139 6.5192 6.5192 7.1321 7.1321 7.3613 7.3613 10.0664 10.0664 10.2397 10.2397 10.6807 10.6807 10.8870 10.8870 11.0558 11.0558 11.8716 11.8716 12.1409 12.1409 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 = 0.1429 0.2857 0.1513 ( 7765 PWs) bands (ev): -19.8057 -19.8057 -19.7046 -19.7046 -15.9554 -15.9554 -15.9501 -15.9501 -6.4539 -6.4539 -6.3014 -6.3014 -4.6231 -4.6231 -4.4398 -4.4398 -4.3512 -4.3512 -4.2414 -4.2414 -1.6895 -1.6895 -0.9834 -0.9834 0.6917 0.6917 0.7566 0.7566 0.7698 0.7698 0.8522 0.8522 1.0420 1.0420 1.1102 1.1102 1.1400 1.1400 1.1636 1.1636 1.2272 1.2272 1.3675 1.3675 2.2777 2.2777 2.3643 2.3643 2.4034 2.4034 2.4841 2.4841 2.5981 2.5981 2.8903 2.8903 4.0243 4.0243 4.1524 4.1524 5.7849 5.7849 6.5897 6.5897 7.1914 7.1914 7.3999 7.3999 10.0426 10.0426 10.2368 10.2368 10.7171 10.7171 10.9963 10.9963 11.3547 11.3547 11.6459 11.6459 11.9454 11.9455 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 = 0.1429 0.4286-0.0000 ( 7767 PWs) bands (ev): -19.7571 -19.7571 -19.7207 -19.7207 -15.9794 -15.9794 -15.9770 -15.9770 -6.4375 -6.4375 -6.3395 -6.3395 -4.5755 -4.5755 -4.4679 -4.4679 -4.4053 -4.4053 -4.2880 -4.2880 -1.3322 -1.3322 -1.0562 -1.0562 0.7279 0.7279 0.7699 0.7699 0.8099 0.8099 0.8614 0.8614 1.0743 1.0743 1.1018 1.1018 1.1392 1.1392 1.1492 1.1492 1.2057 1.2057 1.3397 1.3397 2.3066 2.3066 2.4306 2.4306 2.4568 2.4568 2.4793 2.4793 2.6543 2.6543 2.8251 2.8251 3.5954 3.5954 3.7552 3.7552 6.2779 6.2779 6.4943 6.4943 6.8145 6.8145 7.0024 7.0024 10.0006 10.0006 10.2000 10.2000 10.4776 10.4776 10.7421 10.7421 11.2815 11.2815 11.7183 11.7183 12.1064 12.1065 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 = 0.1429 0.4286 0.1513 ( 7748 PWs) bands (ev): -19.7571 -19.7571 -19.7207 -19.7207 -15.9794 -15.9794 -15.9770 -15.9770 -6.4375 -6.4375 -6.3396 -6.3396 -4.5779 -4.5779 -4.4685 -4.4685 -4.4013 -4.4013 -4.2888 -4.2888 -1.3263 -1.3263 -1.0586 -1.0586 0.7279 0.7279 0.7698 0.7698 0.8106 0.8106 0.8618 0.8618 1.0745 1.0745 1.1021 1.1021 1.1401 1.1401 1.1498 1.1498 1.2067 1.2067 1.3402 1.3402 2.3019 2.3019 2.4098 2.4098 2.4470 2.4470 2.4683 2.4683 2.6625 2.6625 2.8153 2.8153 3.6137 3.6137 3.7691 3.7691 6.2725 6.2725 6.5121 6.5121 6.8307 6.8307 7.0161 7.0161 10.0032 10.0032 10.2222 10.2222 10.6106 10.6106 10.9342 10.9342 11.1528 11.1528 11.5732 11.5732 11.9590 11.9590 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 = 0.2857 0.2857-0.0000 ( 7761 PWs) bands (ev): -19.7702 -19.7702 -19.6994 -19.6994 -15.9862 -15.9862 -15.9824 -15.9824 -6.4686 -6.4686 -6.3111 -6.3111 -4.6428 -4.6428 -4.4547 -4.4547 -4.3694 -4.3694 -4.2533 -4.2533 -1.4654 -1.4654 -0.9327 -0.9327 0.6779 0.6779 0.7574 0.7574 0.8084 0.8084 0.8721 0.8721 1.0573 1.0573 1.1066 1.1066 1.1333 1.1333 1.1704 1.1704 1.2166 1.2166 1.4106 1.4106 2.2193 2.2193 2.4460 2.4460 2.4694 2.4694 2.5385 2.5385 2.6036 2.6036 2.9293 2.9293 3.9159 3.9159 4.0499 4.0499 5.1655 5.1655 6.2291 6.2291 6.6160 6.6160 6.9276 6.9276 10.2260 10.2260 10.2673 10.2673 10.3306 10.3306 10.3790 10.3790 12.1806 12.1806 12.3544 12.3545 12.4868 12.4869 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 = 0.2857 0.2857 0.1513 ( 7764 PWs) bands (ev): -19.7702 -19.7702 -19.6994 -19.6994 -15.9862 -15.9862 -15.9824 -15.9824 -6.4687 -6.4687 -6.3113 -6.3113 -4.6455 -4.6455 -4.4514 -4.4514 -4.3688 -4.3688 -4.2540 -4.2540 -1.4541 -1.4541 -0.9449 -0.9449 0.6772 0.6772 0.7569 0.7569 0.8099 0.8099 0.8712 0.8712 1.0562 1.0562 1.1065 1.1065 1.1341 1.1341 1.1707 1.1707 1.2166 1.2166 1.3969 1.3969 2.2290 2.2290 2.4617 2.4617 2.4722 2.4722 2.5425 2.5425 2.6024 2.6024 2.9226 2.9226 3.9110 3.9110 4.0379 4.0379 5.1347 5.1347 6.2291 6.2291 6.6187 6.6187 6.9513 6.9513 10.2642 10.2642 10.3304 10.3304 10.5256 10.5256 10.7803 10.7803 11.8230 11.8230 11.9860 11.9860 12.2917 12.2917 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 = 0.2857 0.4286-0.0000 ( 7744 PWs) bands (ev): -19.7310 -19.7310 -19.7055 -19.7055 -16.0112 -16.0112 -16.0086 -16.0086 -6.4569 -6.4569 -6.3424 -6.3424 -4.6099 -4.6099 -4.4976 -4.4976 -4.3764 -4.3764 -4.2946 -4.2946 -1.1746 -1.1746 -0.9730 -0.9730 0.6965 0.6965 0.7399 0.7399 0.8515 0.8515 0.8829 0.8829 1.0593 1.0593 1.0768 1.0768 1.1708 1.1708 1.1741 1.1741 1.2479 1.2479 1.3714 1.3714 2.2434 2.2434 2.3579 2.3579 2.5656 2.5656 2.6041 2.6041 2.7600 2.7600 2.8947 2.8947 3.5849 3.5849 3.6926 3.6926 5.4183 5.4183 5.9188 5.9188 6.3186 6.3186 6.5382 6.5382 10.0221 10.0221 10.0677 10.0677 10.2751 10.2751 10.3354 10.3354 12.2680 12.2680 12.5063 12.5063 12.5877 12.5877 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 = 0.2857 0.4286 0.1513 ( 7749 PWs) bands (ev): -19.7310 -19.7310 -19.7055 -19.7055 -16.0112 -16.0112 -16.0086 -16.0086 -6.4570 -6.4570 -6.3424 -6.3424 -4.6122 -4.6122 -4.4969 -4.4969 -4.3739 -4.3739 -4.2952 -4.2952 -1.1657 -1.1657 -0.9778 -0.9778 0.6960 0.6960 0.7396 0.7396 0.8543 0.8543 0.8833 0.8833 1.0590 1.0590 1.0766 1.0766 1.1722 1.1722 1.1752 1.1752 1.2522 1.2522 1.3726 1.3726 2.2131 2.2131 2.3174 2.3174 2.5660 2.5660 2.6070 2.6070 2.7593 2.7593 2.8919 2.8919 3.6205 3.6205 3.7420 3.7420 5.4153 5.4153 5.9138 5.9138 6.2695 6.2695 6.5103 6.5103 10.1256 10.1256 10.1484 10.1484 10.4455 10.4455 10.5806 10.5806 12.0444 12.0444 12.1050 12.1050 12.4141 12.4141 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 = 0.4286 0.4286-0.0000 ( 7732 PWs) bands (ev): -19.7061 -19.7061 -19.6969 -19.6969 -16.0363 -16.0363 -16.0348 -16.0348 -6.4413 -6.4413 -6.3757 -6.3757 -4.5956 -4.5956 -4.5203 -4.5203 -4.3632 -4.3632 -4.3372 -4.3372 -1.0060 -1.0060 -0.9310 -0.9310 0.6846 0.6846 0.7042 0.7042 0.9005 0.9005 0.9132 0.9132 1.0506 1.0506 1.0568 1.0568 1.1994 1.1994 1.2016 1.2016 1.3003 1.3003 1.3628 1.3628 2.2555 2.2555 2.3039 2.3039 2.6979 2.6979 2.7471 2.7471 2.7983 2.7983 2.8837 2.8837 3.4294 3.4294 3.4854 3.4854 5.2900 5.2900 5.6621 5.6621 5.8417 5.8417 6.0816 6.0816 9.8865 9.8865 9.9766 9.9766 10.0737 10.0737 10.1641 10.1641 12.6166 12.6166 12.7758 12.7759 13.1188 13.2709 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 = 0.4286 0.4286 0.1513 ( 7754 PWs) bands (ev): -19.7061 -19.7061 -19.6969 -19.6969 -16.0363 -16.0363 -16.0348 -16.0348 -6.4414 -6.4414 -6.3757 -6.3757 -4.5974 -4.5974 -4.5205 -4.5205 -4.3615 -4.3615 -4.3367 -4.3367 -1.0005 -1.0005 -0.9333 -0.9333 0.6842 0.6842 0.7040 0.7040 0.9043 0.9043 0.9147 0.9147 1.0501 1.0501 1.0565 1.0565 1.1993 1.1993 1.2025 1.2025 1.3136 1.3136 1.3736 1.3736 2.2097 2.2097 2.2724 2.2724 2.6976 2.6976 2.7494 2.7494 2.7945 2.7945 2.8750 2.8750 3.4446 3.4446 3.5211 3.5211 5.3101 5.3101 5.6544 5.6544 5.8220 5.8220 6.0542 6.0542 10.0567 10.0567 10.0851 10.0851 10.2691 10.2691 10.3086 10.3086 12.0909 12.0909 12.2790 12.2790 12.7218 12.7223 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 8.3044 ev ! total energy = -560.21251834 Ry Harris-Foulkes estimate = -560.21251834 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.09346653 Ry hartree contribution = 182.93982767 Ry xc contribution = -179.00933950 Ry ewald contribution = -306.04953953 Ry smearing contrib. (-TS) = -0.00000045 Ry convergence has been achieved in 11 iterations Writing output data file BaZnSbF.save init_run : 1.98s CPU 2.15s WALL ( 1 calls) electrons : 70.30s CPU 71.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 1.47s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 58.22s CPU 58.87s WALL ( 12 calls) sum_band : 10.01s CPU 10.45s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.05s WALL ( 12 calls) newd : 2.04s CPU 2.48s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.27s WALL ( 500 calls) cegterg : 54.73s CPU 55.22s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.74s WALL ( 240 calls) addusdens : 1.58s CPU 1.94s WALL ( 12 calls) Called by *egterg: h_psi : 33.19s CPU 33.50s WALL ( 1194 calls) s_psi : 3.16s CPU 3.13s WALL ( 1194 calls) g_psi : 0.09s CPU 0.09s WALL ( 934 calls) cdiaghg : 12.43s CPU 12.61s WALL ( 1154 calls) cegterg:over : 2.36s CPU 2.31s WALL ( 934 calls) cegterg:upda : 2.06s CPU 2.08s WALL ( 934 calls) cegterg:last : 0.67s CPU 0.69s WALL ( 240 calls) cdiaghg:chol : 0.70s CPU 0.74s WALL ( 1154 calls) cdiaghg:inve : 0.52s CPU 0.52s WALL ( 1154 calls) cdiaghg:para : 0.87s CPU 0.92s WALL ( 2308 calls) Called by h_psi: h_psi:vloc : 26.71s CPU 26.95s WALL ( 1194 calls) h_psi:vnl : 6.34s CPU 6.43s WALL ( 1194 calls) add_vuspsi : 3.39s CPU 3.46s WALL ( 1194 calls) General routines calbec : 4.02s CPU 4.05s WALL ( 1434 calls) fft : 0.26s CPU 0.25s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 29.88s CPU 30.13s WALL ( 246468 calls) interpolate : 0.07s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 11.22s CPU 11.27s WALL ( 246930 calls) PWSCF : 1m17.34s CPU 1m20.42s WALL This run was terminated on: 13:52:10 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=