Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15:10 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 51 32 9 3521 1758 273 Max 52 33 10 3528 1773 282 Sum 1861 1177 341 126891 63537 9911 bravais-lattice index = 14 lattice parameter (alat) = 8.5574 a.u. unit-cell volume = 1329.6632 (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)= 8.557435 celldm(2)= 1.000000 celldm(3)= 2.121831 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 2.121831 ) 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 0.471291 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 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) Te 6.00 127.60000 Te( 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 0.1570970), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1570970), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1570970), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1570970), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1570970), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1570970), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1570970), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1570970), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1570970), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1570970), 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: 126891 G-vectors FFT dimensions: ( 50, 50, 108) Smooth grid: 63537 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 472, 82) NL pseudopotentials 0.84 Mb ( 236, 234) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.03 Mb ( 3528) G-vector shells 0.01 Mb ( 1684) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 472, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.59 Mb ( 234, 2, 82) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 67.96469, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.48E-04, avg # of iterations = 1.9 total cpu time spent up to now is 16.9 secs total energy = -449.23531006 Ry Harris-Foulkes estimate = -449.67211342 Ry estimated scf accuracy < 0.55601185 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 4.5 total cpu time spent up to now is 23.9 secs total energy = -449.18440980 Ry Harris-Foulkes estimate = -449.85523701 Ry estimated scf accuracy < 1.65676763 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 3.4 total cpu time spent up to now is 30.1 secs total energy = -449.52233625 Ry Harris-Foulkes estimate = -449.54021924 Ry estimated scf accuracy < 0.04707582 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36.0 secs total energy = -449.53045295 Ry Harris-Foulkes estimate = -449.53450011 Ry estimated scf accuracy < 0.01064502 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 4.5 total cpu time spent up to now is 42.2 secs total energy = -449.53275950 Ry Harris-Foulkes estimate = -449.53305119 Ry estimated scf accuracy < 0.00086381 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 6.3 total cpu time spent up to now is 48.7 secs total energy = -449.53281412 Ry Harris-Foulkes estimate = -449.53286169 Ry estimated scf accuracy < 0.00011944 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.5 total cpu time spent up to now is 54.0 secs total energy = -449.53283378 Ry Harris-Foulkes estimate = -449.53283707 Ry estimated scf accuracy < 0.00000601 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 60.3 secs total energy = -449.53283617 Ry Harris-Foulkes estimate = -449.53283647 Ry estimated scf accuracy < 0.00000133 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 65.6 secs total energy = -449.53283641 Ry Harris-Foulkes estimate = -449.53283642 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 72.1 secs total energy = -449.53283642 Ry Harris-Foulkes estimate = -449.53283643 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 77.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7957 PWs) bands (ev): -19.2003 -19.2003 -19.0319 -19.0319 -15.1627 -15.1627 -15.1559 -15.1559 -5.7604 -5.7604 -5.6420 -5.6420 -3.8832 -3.8832 -3.8449 -3.8449 -3.7279 -3.7279 -3.5782 -3.5782 -2.5450 -2.5450 -2.1921 -2.1921 2.7861 2.7861 2.9632 2.9632 2.9953 2.9953 3.0817 3.0817 3.3657 3.3657 3.4232 3.4232 3.4513 3.4513 3.6723 3.6723 3.7004 3.7004 3.7146 3.7146 3.7756 3.7756 4.3635 4.3635 4.6687 4.6687 4.8043 4.8043 5.1542 5.1542 5.3648 5.3648 5.5579 5.5579 6.6025 6.6025 6.9760 6.9760 7.3950 7.3950 8.2251 8.2251 8.5689 8.5689 9.9442 9.9442 10.3217 10.3217 11.0917 11.0917 11.1448 11.1448 12.4679 12.4679 12.9334 12.9334 13.1182 13.1182 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 0.1571 ( 7961 PWs) bands (ev): -19.2003 -19.2003 -19.0319 -19.0319 -15.1627 -15.1627 -15.1559 -15.1559 -5.7581 -5.7581 -5.6454 -5.6454 -3.8835 -3.8835 -3.8182 -3.8182 -3.7599 -3.7599 -3.5779 -3.5779 -2.5126 -2.5126 -2.2146 -2.2146 2.7155 2.7155 2.9602 2.9602 2.9869 2.9869 3.0678 3.0678 3.4395 3.4395 3.4640 3.4640 3.5124 3.5124 3.6319 3.6319 3.6492 3.6492 3.7149 3.7149 3.7284 3.7284 4.3852 4.3852 4.6716 4.6716 4.8097 4.8097 5.1544 5.1544 5.4434 5.4434 5.5561 5.5561 6.6196 6.6196 6.9902 6.9902 7.2898 7.2898 8.1877 8.1877 8.5522 8.5522 10.3783 10.3783 10.4326 10.4326 10.8417 10.8417 11.1048 11.1048 12.3729 12.3729 12.4551 12.4552 13.2788 13.3498 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 ( 7967 PWs) bands (ev): -19.1793 -19.1793 -19.0326 -19.0326 -15.1807 -15.1807 -15.1733 -15.1733 -5.7836 -5.7836 -5.6326 -5.6326 -3.9823 -3.9823 -3.8538 -3.8538 -3.6374 -3.6374 -3.5924 -3.5924 -2.4808 -2.4808 -2.1564 -2.1564 2.8745 2.8745 2.9949 2.9949 3.0215 3.0215 3.0999 3.0999 3.3787 3.3787 3.4145 3.4145 3.6013 3.6013 3.6739 3.6739 3.6898 3.6898 3.7543 3.7543 3.8534 3.8534 4.3434 4.3434 4.6274 4.6274 4.7577 4.7577 5.0756 5.0756 5.3190 5.3190 5.3634 5.3634 6.1141 6.1141 7.0278 7.0278 7.3788 7.3788 7.7632 7.7632 8.3039 8.3039 10.4293 10.4293 10.7625 10.7625 11.4000 11.4000 11.7621 11.7621 11.9037 11.9037 12.5037 12.5037 12.6009 12.6009 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 0.1571 ( 7948 PWs) bands (ev): -19.1793 -19.1793 -19.0326 -19.0326 -15.1807 -15.1807 -15.1733 -15.1733 -5.7828 -5.7828 -5.6341 -5.6341 -3.9917 -3.9917 -3.8351 -3.8351 -3.6472 -3.6472 -3.5933 -3.5933 -2.4610 -2.4610 -2.1718 -2.1718 2.8358 2.8358 2.9930 2.9930 3.0185 3.0185 3.0935 3.0935 3.3992 3.3992 3.4500 3.4500 3.5989 3.5989 3.6523 3.6523 3.6857 3.6857 3.7681 3.7681 3.8384 3.8384 4.3481 4.3481 4.6158 4.6158 4.7607 4.7607 5.0732 5.0732 5.3242 5.3242 5.3836 5.3836 6.1017 6.1017 7.0445 7.0445 7.3628 7.3628 7.8252 7.8252 8.2996 8.2996 10.6011 10.6011 10.8842 10.8842 11.4208 11.4208 11.5355 11.5355 12.0657 12.0657 12.2027 12.2027 12.4590 12.4590 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 ( 7943 PWs) bands (ev): -19.1283 -19.1283 -19.0426 -19.0426 -15.2156 -15.2156 -15.2096 -15.2096 -5.7846 -5.7846 -5.6586 -5.6586 -4.0231 -4.0231 -3.8223 -3.8223 -3.6968 -3.6968 -3.6397 -3.6397 -2.2859 -2.2859 -2.0834 -2.0834 3.0554 3.0554 3.0753 3.0753 3.1055 3.1055 3.1439 3.1439 3.3134 3.3134 3.4184 3.4184 3.7151 3.7151 3.7727 3.7727 3.8459 3.8459 3.9251 3.9251 4.0596 4.0596 4.2539 4.2539 4.5250 4.5250 4.6420 4.6420 4.8569 4.8569 4.9793 4.9793 5.1165 5.1165 5.2730 5.2730 7.1098 7.1098 7.3438 7.3438 7.4958 7.4958 8.0226 8.0226 10.7364 10.7364 10.7917 10.7917 11.1008 11.1008 11.8493 11.8493 12.1798 12.1798 12.6033 12.6033 12.9691 12.9691 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 0.1571 ( 7934 PWs) bands (ev): -19.1282 -19.1282 -19.0426 -19.0426 -15.2156 -15.2156 -15.2096 -15.2096 -5.7847 -5.7847 -5.6589 -5.6589 -4.0297 -4.0297 -3.8119 -3.8119 -3.6991 -3.6991 -3.6399 -3.6399 -2.2796 -2.2796 -2.0888 -2.0888 3.0502 3.0502 3.0741 3.0741 3.1011 3.1011 3.1433 3.1433 3.3261 3.3261 3.4217 3.4217 3.7107 3.7107 3.7699 3.7699 3.8523 3.8523 3.9379 3.9379 4.0561 4.0561 4.2524 4.2524 4.5062 4.5062 4.6263 4.6263 4.8454 4.8454 4.9780 4.9780 5.0878 5.0878 5.2424 5.2424 7.2199 7.2199 7.3688 7.3688 7.5720 7.5720 8.0262 8.0262 10.7199 10.7199 10.7926 10.7926 11.1624 11.1624 12.0813 12.0813 12.1392 12.1392 12.5292 12.5292 12.6247 12.6248 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 ( 7904 PWs) bands (ev): -19.0750 -19.0750 -19.0750 -19.0750 -15.2305 -15.2305 -15.2305 -15.2305 -5.7283 -5.7283 -5.7283 -5.7283 -3.9150 -3.9150 -3.9150 -3.9150 -3.7132 -3.7132 -3.7132 -3.7132 -2.1049 -2.1049 -2.1049 -2.1049 3.1252 3.1252 3.1252 3.1252 3.1942 3.1942 3.1942 3.1942 3.2821 3.2821 3.2821 3.2821 3.8475 3.8475 3.8475 3.8475 4.0822 4.0822 4.0822 4.0822 4.1682 4.1682 4.1682 4.1682 4.4786 4.4786 4.4786 4.4786 4.7257 4.7257 4.7257 4.7257 4.9316 4.9316 4.9316 4.9316 7.2226 7.2226 7.2226 7.2226 7.7064 7.7064 7.7064 7.7064 10.6135 10.6135 10.6135 10.6135 11.3649 11.3649 11.3649 11.3649 12.4296 12.4296 12.4296 12.4296 13.2530 13.2530 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 0.1571 ( 7918 PWs) bands (ev): -19.0750 -19.0750 -19.0750 -19.0750 -15.2305 -15.2305 -15.2305 -15.2305 -5.7285 -5.7285 -5.7285 -5.7285 -3.9170 -3.9170 -3.9170 -3.9170 -3.7110 -3.7110 -3.7110 -3.7110 -2.1034 -2.1034 -2.1034 -2.1034 3.1261 3.1261 3.1261 3.1261 3.1967 3.1967 3.1967 3.1967 3.2764 3.2764 3.2764 3.2764 3.8475 3.8475 3.8475 3.8475 4.0820 4.0820 4.0820 4.0820 4.1675 4.1675 4.1675 4.1675 4.4650 4.4650 4.4650 4.4650 4.7228 4.7228 4.7228 4.7228 4.9147 4.9147 4.9147 4.9147 7.2870 7.2870 7.2870 7.2870 7.7234 7.7234 7.7234 7.7234 10.7115 10.7115 10.7115 10.7115 11.4141 11.4141 11.4141 11.4141 12.5421 12.5421 12.5421 12.5422 12.6790 12.6790 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 ( 7957 PWs) bands (ev): -19.1596 -19.1596 -19.0318 -19.0318 -15.1986 -15.1986 -15.1908 -15.1908 -5.8004 -5.8004 -5.6263 -5.6263 -4.0262 -4.0262 -3.8378 -3.8378 -3.6542 -3.6542 -3.5682 -3.5682 -2.4278 -2.4278 -2.1347 -2.1347 2.9277 2.9277 3.0311 3.0311 3.0533 3.0533 3.1289 3.1289 3.2924 3.2924 3.5028 3.5028 3.5443 3.5443 3.6912 3.6912 3.7676 3.7676 3.8753 3.8753 3.9341 3.9341 4.3187 4.3187 4.5611 4.5611 4.7515 4.7515 4.9718 4.9718 5.1298 5.1298 5.3072 5.3072 6.2278 6.2278 6.5926 6.5926 7.3198 7.3198 7.7192 7.7192 7.8184 7.8184 10.6774 10.6774 11.1698 11.1698 11.5309 11.5309 11.9914 11.9914 12.2678 12.2678 12.2765 12.2765 12.3801 12.3801 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 0.1571 ( 7943 PWs) bands (ev): -19.1596 -19.1596 -19.0318 -19.0318 -15.1986 -15.1986 -15.1908 -15.1908 -5.8003 -5.8003 -5.6271 -5.6271 -4.0342 -4.0342 -3.8230 -3.8230 -3.6578 -3.6578 -3.5708 -3.5708 -2.4117 -2.4117 -2.1494 -2.1494 2.9178 2.9178 3.0279 3.0279 3.0408 3.0408 3.1195 3.1195 3.2929 3.2929 3.4873 3.4873 3.5600 3.5600 3.7343 3.7343 3.7732 3.7732 3.8672 3.8672 3.9268 3.9268 4.3183 4.3183 4.5503 4.5503 4.7499 4.7499 4.9704 4.9704 5.1296 5.1296 5.3078 5.3078 6.1973 6.1973 6.5986 6.5986 7.3208 7.3208 7.6825 7.6825 7.9499 7.9499 10.8803 10.8803 11.2099 11.2099 11.6408 11.6408 11.8458 11.8458 12.2387 12.2387 12.4136 12.4137 12.4677 12.4678 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 ( 7949 PWs) bands (ev): -19.1123 -19.1123 -19.0376 -19.0376 -15.2335 -15.2335 -15.2273 -15.2273 -5.7992 -5.7992 -5.6480 -5.6480 -4.0265 -4.0265 -3.8105 -3.8105 -3.7214 -3.7214 -3.6075 -3.6075 -2.2729 -2.2729 -2.0925 -2.0925 2.9714 2.9714 3.1181 3.1181 3.1456 3.1456 3.1878 3.1878 3.2622 3.2622 3.4851 3.4851 3.5902 3.5902 3.8487 3.8487 3.8977 3.8977 4.0356 4.0356 4.0974 4.0974 4.2126 4.2126 4.5363 4.5363 4.6200 4.6200 4.7221 4.7221 4.9471 4.9471 5.1141 5.1141 5.5715 5.5715 6.7913 6.7913 7.0088 7.0088 7.4012 7.4012 7.6882 7.6882 10.7279 10.7279 10.8697 10.8697 11.6092 11.6092 11.8033 11.8033 12.2938 12.2938 12.8717 12.8717 13.0209 13.0209 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 0.1571 ( 7935 PWs) bands (ev): -19.1123 -19.1123 -19.0377 -19.0377 -15.2335 -15.2335 -15.2273 -15.2273 -5.7995 -5.7995 -5.6482 -5.6482 -4.0322 -4.0322 -3.8029 -3.8029 -3.7214 -3.7214 -3.6081 -3.6081 -2.2623 -2.2623 -2.1023 -2.1023 2.9432 2.9432 3.1163 3.1163 3.1423 3.1423 3.1837 3.1837 3.2530 3.2530 3.5299 3.5299 3.5868 3.5868 3.8545 3.8545 3.9065 3.9065 4.0412 4.0412 4.1044 4.1044 4.2104 4.2104 4.5226 4.5226 4.6173 4.6173 4.7202 4.7202 4.9465 4.9465 5.0980 5.0980 5.5301 5.5301 6.7934 6.7934 7.0303 7.0303 7.4261 7.4261 7.7295 7.7295 10.8450 10.8450 11.0283 11.0283 11.5857 11.5857 11.9447 11.9447 12.4349 12.4349 12.6432 12.6432 12.7715 12.7715 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 ( 7948 PWs) bands (ev): -19.0645 -19.0645 -19.0645 -19.0645 -15.2494 -15.2494 -15.2474 -15.2474 -5.7723 -5.7723 -5.6851 -5.6851 -3.9074 -3.9074 -3.9070 -3.9070 -3.7664 -3.7664 -3.6381 -3.6381 -2.1267 -2.1267 -2.1214 -2.1214 3.0072 3.0072 3.0591 3.0591 3.1749 3.1749 3.1934 3.1934 3.4241 3.4241 3.4753 3.4753 3.7100 3.7100 3.7589 3.7589 4.0159 4.0159 4.0336 4.0336 4.2118 4.2118 4.2409 4.2409 4.4658 4.4658 4.6032 4.6032 4.7267 4.7267 4.7584 4.7584 5.0869 5.0869 5.1022 5.1022 6.8105 6.8105 6.9571 6.9571 7.3955 7.3955 7.5768 7.5768 10.6626 10.6626 10.7170 10.7170 11.6348 11.6348 11.6564 11.6564 12.6310 12.6310 12.6597 12.6597 13.0305 13.0305 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 0.1571 ( 7942 PWs) bands (ev): -19.0645 -19.0645 -19.0645 -19.0645 -15.2494 -15.2494 -15.2474 -15.2474 -5.7725 -5.7725 -5.6851 -5.6851 -3.9136 -3.9136 -3.9065 -3.9065 -3.7600 -3.7600 -3.6387 -3.6387 -2.1250 -2.1250 -2.1198 -2.1198 2.9845 2.9845 3.0260 3.0260 3.1795 3.1795 3.1980 3.1980 3.4304 3.4304 3.4818 3.4818 3.7308 3.7308 3.7708 3.7708 4.0205 4.0205 4.0254 4.0254 4.2134 4.2134 4.2267 4.2267 4.4685 4.4685 4.6054 4.6054 4.7316 4.7316 4.7582 4.7582 5.0853 5.0853 5.0959 5.0959 6.8063 6.8063 6.9570 6.9570 7.4017 7.4017 7.5823 7.5823 10.8344 10.8344 10.9031 10.9031 11.7930 11.7930 11.8134 11.8134 12.2457 12.2457 12.2651 12.2651 12.9889 12.9890 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 ( 7916 PWs) bands (ev): -19.0756 -19.0756 -19.0320 -19.0320 -15.2687 -15.2687 -15.2639 -15.2639 -5.7968 -5.7968 -5.6583 -5.6583 -3.9976 -3.9976 -3.7980 -3.7980 -3.7042 -3.7042 -3.6457 -3.6457 -2.2307 -2.2307 -2.1203 -2.1203 2.9235 2.9235 3.0340 3.0340 3.2362 3.2362 3.2786 3.2786 3.4000 3.4000 3.4324 3.4324 3.6213 3.6213 3.7891 3.7891 3.9572 3.9572 4.0658 4.0658 4.1748 4.1748 4.1949 4.1949 4.4937 4.4937 4.6309 4.6309 4.7572 4.7572 4.9649 4.9649 5.1488 5.1488 5.8111 5.8111 6.3432 6.3432 6.5283 6.5283 6.9770 6.9770 7.3177 7.3177 10.6375 10.6375 10.9493 10.9493 11.6500 11.6500 11.6889 11.6889 13.1736 13.1736 13.2083 13.2084 13.2682 13.2682 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 0.1571 ( 7921 PWs) bands (ev): -19.0756 -19.0756 -19.0320 -19.0320 -15.2687 -15.2687 -15.2639 -15.2639 -5.7971 -5.7971 -5.6583 -5.6583 -4.0016 -4.0016 -3.7950 -3.7950 -3.7032 -3.7032 -3.6449 -3.6449 -2.2178 -2.2178 -2.1316 -2.1316 2.8596 2.8596 3.0460 3.0460 3.2336 3.2336 3.2950 3.2950 3.3955 3.3955 3.4884 3.4884 3.6010 3.6010 3.8039 3.8039 3.9397 3.9397 4.0617 4.0617 4.1776 4.1776 4.2146 4.2146 4.4997 4.4997 4.6372 4.6372 4.7561 4.7561 4.9652 4.9652 5.1509 5.1509 5.7708 5.7708 6.3418 6.3418 6.5242 6.5242 6.9569 6.9569 7.3004 7.3004 10.8853 10.8853 11.2860 11.2860 11.6750 11.6750 11.9453 11.9453 12.4986 12.4986 12.8633 12.8634 13.2281 13.2285 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 ( 7934 PWs) bands (ev): -19.0431 -19.0431 -19.0431 -19.0431 -15.2854 -15.2854 -15.2834 -15.2834 -5.7742 -5.7742 -5.6849 -5.6849 -3.9236 -3.9236 -3.8470 -3.8470 -3.7095 -3.7095 -3.6595 -3.6595 -2.1721 -2.1721 -2.1694 -2.1694 2.9343 2.9343 2.9583 2.9583 3.3056 3.3056 3.3299 3.3299 3.5163 3.5163 3.5352 3.5352 3.5459 3.5459 3.5874 3.5874 4.0261 4.0261 4.0920 4.0920 4.1597 4.1597 4.2679 4.2679 4.5123 4.5123 4.5705 4.5705 4.8127 4.8127 4.8804 4.8804 5.4878 5.4878 5.5705 5.5705 6.2641 6.2641 6.3449 6.3449 6.9092 6.9092 6.9638 6.9638 10.7643 10.7643 10.8126 10.8126 11.7143 11.7143 11.7649 11.7649 12.8963 12.8963 12.9128 12.9128 13.5775 13.5845 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 0.1571 ( 7936 PWs) bands (ev): -19.0431 -19.0431 -19.0431 -19.0431 -15.2854 -15.2854 -15.2834 -15.2834 -5.7744 -5.7744 -5.6850 -5.6850 -3.9268 -3.9268 -3.8469 -3.8469 -3.7064 -3.7064 -3.6597 -3.6597 -2.1709 -2.1709 -2.1680 -2.1680 2.9188 2.9188 2.9335 2.9335 3.3149 3.3149 3.3416 3.3416 3.5060 3.5060 3.5400 3.5400 3.5753 3.5753 3.5932 3.5932 4.0128 4.0128 4.0759 4.0759 4.1645 4.1645 4.2630 4.2630 4.5115 4.5115 4.5803 4.5803 4.8121 4.8121 4.8819 4.8819 5.5078 5.5078 5.5925 5.5925 6.2438 6.2438 6.3318 6.3318 6.8752 6.8752 6.9325 6.9325 11.0448 11.0448 11.1187 11.1187 11.7473 11.7473 11.8007 11.8007 12.7623 12.7623 12.7817 12.7817 13.1449 13.1752 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 ( 7996 PWs) bands (ev): -19.0323 -19.0323 -19.0323 -19.0323 -15.3026 -15.3026 -15.3026 -15.3026 -5.7302 -5.7302 -5.7302 -5.7302 -3.8654 -3.8654 -3.8654 -3.8654 -3.6825 -3.6825 -3.6825 -3.6825 -2.1990 -2.1990 -2.1990 -2.1990 2.9309 2.9309 2.9309 2.9309 3.4262 3.4262 3.4262 3.4262 3.4337 3.4337 3.4337 3.4337 3.5695 3.5695 3.5695 3.5695 4.0987 4.0987 4.0987 4.0987 4.1857 4.1857 4.1857 4.1857 4.5143 4.5143 4.5143 4.5143 4.9390 4.9390 4.9390 4.9390 5.8934 5.8934 5.8934 5.8934 6.2316 6.2316 6.2316 6.2316 6.2931 6.2931 6.2931 6.2931 10.8816 10.8816 10.8816 10.8816 11.5906 11.5906 11.5906 11.5906 13.2547 13.2547 13.2547 13.2547 13.8443 13.8444 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 0.1571 ( 7940 PWs) bands (ev): -19.0323 -19.0323 -19.0323 -19.0323 -15.3026 -15.3026 -15.3026 -15.3026 -5.7302 -5.7302 -5.7302 -5.7302 -3.8667 -3.8667 -3.8667 -3.8667 -3.6813 -3.6813 -3.6813 -3.6813 -2.1982 -2.1982 -2.1982 -2.1982 2.9428 2.9428 2.9428 2.9428 3.4178 3.4178 3.4178 3.4178 3.4331 3.4331 3.4331 3.4331 3.5783 3.5783 3.5783 3.5783 4.0866 4.0866 4.0866 4.0866 4.1735 4.1735 4.1735 4.1735 4.5111 4.5111 4.5111 4.5111 4.9387 4.9387 4.9387 4.9387 5.8945 5.8945 5.8945 5.8945 6.2328 6.2328 6.2328 6.2328 6.2902 6.2902 6.2902 6.2902 11.2324 11.2324 11.2324 11.2324 11.5719 11.5719 11.5719 11.5719 12.9519 12.9519 12.9520 12.9522 13.2130 13.2130 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 9.2170 ev ! total energy = -449.53283643 Ry Harris-Foulkes estimate = -449.53283643 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.44859178 Ry hartree contribution = 102.92033256 Ry xc contribution = -138.09325284 Ry ewald contribution = -301.91132436 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaAgTeF.save init_run : 2.00s CPU 2.16s WALL ( 1 calls) electrons : 68.98s CPU 71.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 1.48s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 57.39s CPU 58.08s WALL ( 12 calls) sum_band : 9.60s CPU 10.51s 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 0.06s WALL ( 12 calls) newd : 1.96s CPU 2.87s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.25s WALL ( 500 calls) cegterg : 53.92s CPU 54.49s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.75s WALL ( 240 calls) addusdens : 1.29s CPU 2.10s WALL ( 12 calls) Called by *egterg: h_psi : 33.03s CPU 33.48s WALL ( 1117 calls) s_psi : 3.21s CPU 3.30s WALL ( 1117 calls) g_psi : 0.12s CPU 0.09s WALL ( 857 calls) cdiaghg : 11.84s CPU 11.94s WALL ( 1077 calls) cegterg:over : 2.30s CPU 2.40s WALL ( 857 calls) cegterg:upda : 1.98s CPU 1.98s WALL ( 857 calls) cegterg:last : 0.70s CPU 0.72s WALL ( 240 calls) cdiaghg:chol : 0.70s CPU 0.70s WALL ( 1077 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 1077 calls) cdiaghg:para : 0.90s CPU 0.86s WALL ( 2154 calls) Called by h_psi: h_psi:vloc : 26.59s CPU 26.98s WALL ( 1117 calls) h_psi:vnl : 6.32s CPU 6.36s WALL ( 1117 calls) add_vuspsi : 3.52s CPU 3.49s WALL ( 1117 calls) General routines calbec : 3.85s CPU 3.91s WALL ( 1357 calls) fft : 0.24s CPU 0.26s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 29.52s CPU 30.05s WALL ( 250344 calls) interpolate : 0.07s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 10.85s CPU 11.16s WALL ( 250806 calls) PWSCF : 1m16.17s CPU 1m20.45s WALL This run was terminated on: 18:16:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=