Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:20 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 file Cu.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 30 9 3277 1631 255 Max 50 31 10 3289 1655 263 Sum 1765 1109 325 118233 59195 9255 bravais-lattice index = 14 lattice parameter (alat) = 8.3709 a.u. unit-cell volume = 1240.8307 (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)= 8.370919 celldm(2)= 1.000000 celldm(3)= 2.115403 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 2.115403 ) 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 0.472723 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Cu 11.00 63.54600 Cu( 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 0.1575744), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1575744), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1575744), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1575744), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1575744), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1575744), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1575744), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1575744), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1575744), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1575744), 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: 118233 G-vectors FFT dimensions: ( 48, 48, 108) Smooth grid: 59195 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 446, 82) NL pseudopotentials 0.80 Mb ( 223, 234) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.03 Mb ( 3285) G-vector shells 0.01 Mb ( 1602) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 446, 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 67.96503, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 2.2 total cpu time spent up to now is 16.2 secs total energy = -526.09812352 Ry Harris-Foulkes estimate = -526.51315801 Ry estimated scf accuracy < 0.53100557 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 4.2 total cpu time spent up to now is 22.8 secs total energy = -526.05025748 Ry Harris-Foulkes estimate = -526.68586856 Ry estimated scf accuracy < 1.56496207 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 3.5 total cpu time spent up to now is 29.1 secs total energy = -526.35577933 Ry Harris-Foulkes estimate = -526.39524813 Ry estimated scf accuracy < 0.12002600 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -526.37622648 Ry Harris-Foulkes estimate = -526.38270754 Ry estimated scf accuracy < 0.02023038 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 3.8 total cpu time spent up to now is 40.2 secs total energy = -526.37940313 Ry Harris-Foulkes estimate = -526.38057207 Ry estimated scf accuracy < 0.00318051 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 4.5 total cpu time spent up to now is 46.5 secs total energy = -526.37984089 Ry Harris-Foulkes estimate = -526.37998974 Ry estimated scf accuracy < 0.00039746 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-07, avg # of iterations = 2.3 total cpu time spent up to now is 51.5 secs total energy = -526.37989815 Ry Harris-Foulkes estimate = -526.37990618 Ry estimated scf accuracy < 0.00002470 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 3.8 total cpu time spent up to now is 57.3 secs total energy = -526.37990371 Ry Harris-Foulkes estimate = -526.37990396 Ry estimated scf accuracy < 0.00000218 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.5 total cpu time spent up to now is 63.1 secs total energy = -526.37990411 Ry Harris-Foulkes estimate = -526.37990421 Ry estimated scf accuracy < 0.00000069 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 68.3 secs total energy = -526.37990422 Ry Harris-Foulkes estimate = -526.37990422 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 3.6 total cpu time spent up to now is 74.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7403 PWs) bands (ev): -19.2508 -19.2508 -19.0682 -19.0682 -15.3067 -15.3067 -15.2966 -15.2966 -5.7899 -5.7899 -5.6802 -5.6802 -3.9827 -3.9827 -3.9124 -3.9124 -3.7896 -3.7896 -3.6142 -3.6142 -2.8507 -2.8507 -2.2581 -2.2581 2.7326 2.7326 2.7825 2.7825 2.8157 2.8157 2.9006 2.9006 3.3967 3.3967 3.4597 3.4597 3.9402 3.9402 5.0411 5.0411 5.2679 5.2679 5.3232 5.3232 5.4297 5.4297 5.7640 5.7640 5.9471 5.9471 6.4497 6.4497 6.6015 6.6015 6.7347 6.7347 6.9226 6.9226 7.0065 7.0065 7.0995 7.0995 7.9196 7.9196 8.5222 8.5222 8.7889 8.7889 9.6163 9.6163 10.4610 10.4610 10.6144 10.6144 10.8391 10.8391 12.2698 12.2699 12.6355 12.6356 13.0195 13.0195 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 0.1576 ( 7412 PWs) bands (ev): -19.2507 -19.2507 -19.0683 -19.0683 -15.3067 -15.3067 -15.2965 -15.2965 -5.7842 -5.7842 -5.6883 -5.6883 -3.9541 -3.9541 -3.9121 -3.9121 -3.8235 -3.8235 -3.6145 -3.6145 -2.8272 -2.8272 -2.2701 -2.2701 2.6260 2.6260 2.7816 2.7816 2.8160 2.8160 2.9008 2.9008 3.3960 3.3960 3.4595 3.4595 4.1709 4.1709 4.9472 4.9472 5.2212 5.2212 5.3179 5.3179 5.4435 5.4435 5.7718 5.7718 5.9479 5.9479 6.4590 6.4590 6.6090 6.6090 6.7348 6.7348 6.9237 6.9237 7.0050 7.0050 7.1017 7.1017 7.8541 7.8541 8.4921 8.4921 8.7766 8.7766 9.7487 9.7487 10.4065 10.4065 10.6169 10.6169 11.0882 11.0882 12.3243 12.3243 12.6266 12.6266 12.8990 12.8990 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 ( 7421 PWs) bands (ev): -19.2269 -19.2269 -19.0677 -19.0677 -15.3243 -15.3243 -15.3169 -15.3169 -5.8242 -5.8242 -5.6674 -5.6674 -4.0843 -4.0843 -3.9255 -3.9255 -3.6859 -3.6859 -3.6243 -3.6243 -2.7913 -2.7913 -2.2331 -2.2331 2.7970 2.7970 2.8306 2.8306 2.8550 2.8550 2.9270 2.9270 3.3492 3.3492 3.4085 3.4085 4.1015 4.1015 4.9019 4.9019 5.1369 5.1369 5.2696 5.2696 5.3384 5.3384 5.6016 5.6016 5.9885 5.9885 6.4204 6.4204 6.6073 6.6073 6.6599 6.6599 6.7487 6.7487 6.8248 6.8248 7.2929 7.2929 7.8847 7.8847 8.0974 8.0974 8.5543 8.5543 10.1482 10.1482 10.8243 10.8243 11.1017 11.1017 11.6962 11.6962 11.7298 11.7298 12.4971 12.4971 12.6867 12.6867 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 0.1576 ( 7439 PWs) bands (ev): -19.2269 -19.2269 -19.0678 -19.0678 -15.3243 -15.3243 -15.3169 -15.3169 -5.8227 -5.8227 -5.6707 -5.6707 -4.0975 -4.0975 -3.8887 -3.8887 -3.7083 -3.7083 -3.6255 -3.6255 -2.7806 -2.7806 -2.2401 -2.2401 2.7455 2.7455 2.8301 2.8301 2.8530 2.8530 2.9280 2.9280 3.3551 3.3551 3.4332 3.4332 4.1585 4.1585 4.8047 4.8047 5.1668 5.1668 5.2726 5.2726 5.3381 5.3381 5.6131 5.6131 5.9889 5.9889 6.4231 6.4231 6.6108 6.6108 6.6606 6.6606 6.7514 6.7514 6.8253 6.8253 7.2993 7.2993 7.8906 7.8906 8.1335 8.1335 8.5468 8.5468 10.2505 10.2505 10.7650 10.7650 11.2175 11.2175 11.6832 11.6832 11.9157 11.9157 12.2154 12.2154 12.4166 12.4166 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 ( 7415 PWs) bands (ev): -19.1693 -19.1693 -19.0760 -19.0760 -15.3604 -15.3604 -15.3574 -15.3574 -5.8359 -5.8359 -5.6994 -5.6994 -4.1279 -4.1279 -3.9034 -3.9034 -3.7242 -3.7242 -3.6841 -3.6841 -2.5612 -2.5612 -2.1961 -2.1961 2.9007 2.9007 2.9325 2.9325 2.9709 2.9709 2.9967 2.9967 3.2243 3.2243 3.3765 3.3765 4.0277 4.0277 4.3220 4.3220 5.1225 5.1225 5.2775 5.2775 5.4197 5.4197 5.4596 5.4596 6.1185 6.1185 6.3326 6.3326 6.4903 6.4903 6.5641 6.5641 6.6143 6.6143 6.6439 6.6439 7.6039 7.6039 7.6108 7.6108 7.9095 7.9095 8.2743 8.2743 10.5881 10.5881 10.8444 10.8444 10.9035 10.9035 11.9204 11.9204 12.0141 12.0141 12.4752 12.4753 12.8024 12.8024 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 0.1576 ( 7408 PWs) bands (ev): -19.1692 -19.1692 -19.0761 -19.0761 -15.3604 -15.3604 -15.3574 -15.3574 -5.8360 -5.8360 -5.6999 -5.6999 -4.1382 -4.1382 -3.8837 -3.8837 -3.7286 -3.7286 -3.6860 -3.6860 -2.5614 -2.5614 -2.1964 -2.1964 2.9105 2.9105 2.9340 2.9340 2.9840 2.9840 3.0076 3.0076 3.2243 3.2243 3.3441 3.3441 3.9925 3.9925 4.2485 4.2485 5.1785 5.1785 5.2798 5.2798 5.4271 5.4271 5.4742 5.4742 6.1189 6.1189 6.3343 6.3343 6.4908 6.4908 6.5646 6.5646 6.6112 6.6112 6.6437 6.6437 7.6186 7.6186 7.6778 7.6778 7.9667 7.9667 8.2780 8.2780 10.5973 10.5973 10.8378 10.8378 10.9092 10.9092 11.9184 11.9185 12.1345 12.1345 12.4984 12.4984 12.6133 12.6133 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 ( 7422 PWs) bands (ev): -19.1101 -19.1101 -19.1101 -19.1101 -15.3783 -15.3783 -15.3783 -15.3783 -5.7788 -5.7788 -5.7788 -5.7788 -4.0126 -4.0126 -4.0126 -4.0126 -3.7481 -3.7481 -3.7481 -3.7481 -2.2951 -2.2951 -2.2951 -2.2951 2.9768 2.9768 2.9768 2.9768 3.0694 3.0694 3.0694 3.0694 3.1790 3.1790 3.1790 3.1790 3.9867 3.9867 3.9867 3.9867 5.3022 5.3022 5.3022 5.3022 5.4371 5.4371 5.4371 5.4371 6.2492 6.2492 6.2492 6.2492 6.4563 6.4563 6.4563 6.4563 6.5510 6.5510 6.5510 6.5510 7.6861 7.6861 7.6861 7.6861 7.9421 7.9421 7.9421 7.9421 10.6084 10.6084 10.6084 10.6084 11.2352 11.2352 11.2352 11.2352 12.1549 12.1549 12.1549 12.1549 13.2656 13.2656 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 0.1576 ( 7400 PWs) bands (ev): -19.1101 -19.1101 -19.1101 -19.1101 -15.3783 -15.3783 -15.3783 -15.3783 -5.7789 -5.7789 -5.7789 -5.7789 -4.0150 -4.0150 -4.0150 -4.0150 -3.7455 -3.7455 -3.7455 -3.7455 -2.2930 -2.2930 -2.2930 -2.2930 2.9821 2.9821 2.9821 2.9821 3.0676 3.0676 3.0676 3.0676 3.1504 3.1504 3.1504 3.1504 3.9898 3.9898 3.9898 3.9898 5.3046 5.3046 5.3046 5.3046 5.4456 5.4456 5.4456 5.4456 6.2494 6.2494 6.2494 6.2494 6.4555 6.4555 6.4555 6.4555 6.5497 6.5497 6.5497 6.5497 7.7278 7.7278 7.7278 7.7278 7.9549 7.9549 7.9549 7.9549 10.6768 10.6768 10.6768 10.6768 11.3206 11.3206 11.3206 11.3206 12.1925 12.1925 12.1925 12.1925 12.7195 12.7195 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 ( 7413 PWs) bands (ev): -19.2045 -19.2045 -19.0656 -19.0656 -15.3424 -15.3424 -15.3367 -15.3367 -5.8472 -5.8472 -5.6620 -5.6620 -4.1229 -4.1229 -3.9163 -3.9163 -3.7067 -3.7067 -3.5942 -3.5942 -2.7317 -2.7317 -2.2185 -2.2185 2.8277 2.8277 2.8790 2.8790 2.8990 2.8990 2.9690 2.9690 3.2263 3.2263 3.4790 3.4790 4.1240 4.1240 4.8118 4.8118 5.0172 5.0172 5.1926 5.1926 5.3230 5.3230 5.5680 5.5680 6.0220 6.0220 6.4253 6.4253 6.5486 6.5486 6.6146 6.6146 6.6806 6.6806 6.7493 6.7493 7.1690 7.1690 7.7972 7.7972 8.0216 8.0216 8.1102 8.1102 10.9815 10.9815 11.0896 11.0896 11.2354 11.2354 11.8704 11.8704 12.0643 12.0643 12.0846 12.0846 12.1863 12.1863 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 0.1576 ( 7432 PWs) bands (ev): -19.2044 -19.2044 -19.0657 -19.0657 -15.3424 -15.3424 -15.3367 -15.3367 -5.8470 -5.8470 -5.6637 -5.6637 -4.1363 -4.1363 -3.8841 -3.8841 -3.7167 -3.7167 -3.5999 -3.5999 -2.7263 -2.7263 -2.2249 -2.2249 2.8254 2.8254 2.8736 2.8736 2.8872 2.8872 2.9691 2.9691 3.2506 3.2506 3.4745 3.4745 4.1047 4.1047 4.8016 4.8016 5.0099 5.0099 5.1997 5.1997 5.3069 5.3069 5.5777 5.5777 6.0220 6.0220 6.4257 6.4257 6.5530 6.5530 6.6156 6.6156 6.6839 6.6839 6.7547 6.7547 7.1720 7.1720 7.7997 7.7997 8.0080 8.0080 8.1965 8.1965 11.0521 11.0521 11.1818 11.1818 11.5164 11.5164 11.6578 11.6578 12.0083 12.0083 12.2467 12.2467 12.3858 12.3858 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 ( 7389 PWs) bands (ev): -19.1508 -19.1508 -19.0695 -19.0695 -15.3795 -15.3795 -15.3763 -15.3763 -5.8535 -5.8535 -5.6912 -5.6912 -4.1211 -4.1211 -3.8926 -3.8926 -3.7794 -3.7794 -3.6394 -3.6394 -2.5310 -2.5310 -2.2039 -2.2039 2.8233 2.8233 2.9848 2.9848 3.0093 3.0093 3.0975 3.0975 3.1420 3.1420 3.4747 3.4747 3.9358 3.9358 4.2411 4.2411 5.1202 5.1202 5.2694 5.2694 5.3644 5.3644 5.5266 5.5266 6.1250 6.1250 6.3130 6.3130 6.4491 6.4491 6.4947 6.4947 6.5895 6.5895 6.6592 6.6592 7.2643 7.2643 7.4690 7.4690 7.7597 7.7597 7.9326 7.9326 10.9425 10.9425 11.0546 11.0546 11.4686 11.4686 11.6277 11.6277 12.0382 12.0382 12.7683 12.7683 12.8365 12.8365 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 0.1576 ( 7409 PWs) bands (ev): -19.1508 -19.1508 -19.0695 -19.0695 -15.3795 -15.3795 -15.3764 -15.3764 -5.8539 -5.8539 -5.6915 -5.6915 -4.1310 -4.1310 -3.8766 -3.8766 -3.7787 -3.7787 -3.6430 -3.6430 -2.5281 -2.5281 -2.2071 -2.2071 2.8188 2.8188 2.9879 2.9879 3.0132 3.0132 3.0709 3.0709 3.1440 3.1440 3.4711 3.4711 3.9505 3.9505 4.2269 4.2269 5.1142 5.1142 5.2811 5.2811 5.3471 5.3471 5.5352 5.5352 6.1246 6.1246 6.3157 6.3157 6.4509 6.4509 6.4973 6.4973 6.5902 6.5902 6.6583 6.6583 7.2676 7.2676 7.4811 7.4811 7.7746 7.7746 7.9518 7.9518 11.0174 11.0174 11.2362 11.2362 11.4812 11.4812 11.7729 11.7729 12.2632 12.2632 12.6051 12.6051 12.7619 12.7619 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 ( 7402 PWs) bands (ev): -19.0975 -19.0975 -19.0975 -19.0975 -15.3984 -15.3984 -15.3963 -15.3963 -5.8267 -5.8267 -5.7358 -5.7358 -4.0106 -4.0106 -3.9734 -3.9734 -3.8422 -3.8422 -3.6680 -3.6680 -2.3044 -2.3044 -2.2985 -2.2985 2.8815 2.8815 2.9397 2.9397 3.0426 3.0426 3.0627 3.0627 3.3218 3.3218 3.3783 3.3783 3.8666 3.8666 3.9136 3.9136 5.1884 5.1884 5.3435 5.3435 5.4586 5.4586 5.5074 5.5074 6.2068 6.2068 6.2233 6.2233 6.4136 6.4136 6.4390 6.4390 6.5535 6.5535 6.5855 6.5855 7.3227 7.3227 7.3511 7.3511 7.7233 7.7233 7.7714 7.7714 10.8462 10.8462 10.9011 10.9011 11.5428 11.5428 11.5469 11.5469 12.3977 12.3977 12.4050 12.4050 12.9521 12.9522 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 0.1576 ( 7396 PWs) bands (ev): -19.0975 -19.0975 -19.0975 -19.0975 -15.3984 -15.3984 -15.3963 -15.3963 -5.8271 -5.8271 -5.7359 -5.7359 -4.0083 -4.0083 -3.9878 -3.9878 -3.8271 -3.8271 -3.6710 -3.6710 -2.3007 -2.3007 -2.2964 -2.2964 2.8347 2.8347 2.8747 2.8747 3.0501 3.0501 3.0717 3.0717 3.3239 3.3239 3.3805 3.3805 3.9367 3.9367 3.9572 3.9572 5.1823 5.1823 5.3272 5.3272 5.4515 5.4515 5.4980 5.4980 6.2089 6.2089 6.2224 6.2224 6.4143 6.4143 6.4414 6.4414 6.5534 6.5534 6.5855 6.5855 7.3241 7.3241 7.3544 7.3544 7.7207 7.7207 7.7682 7.7682 10.9991 10.9991 11.0563 11.0563 11.7214 11.7214 11.7268 11.7268 12.1155 12.1155 12.1325 12.1325 12.9599 12.9628 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 ( 7405 PWs) bands (ev): -19.1086 -19.1086 -19.0610 -19.0610 -15.4180 -15.4180 -15.4150 -15.4150 -5.8559 -5.8559 -5.7079 -5.7079 -4.0797 -4.0797 -3.8876 -3.8876 -3.7725 -3.7725 -3.6893 -3.6893 -2.4402 -2.4402 -2.2383 -2.2383 2.7805 2.7805 2.9494 2.9494 3.1326 3.1326 3.1805 3.1805 3.2687 3.2687 3.5121 3.5121 3.7164 3.7164 3.9373 3.9373 5.0952 5.0952 5.3083 5.3083 5.4491 5.4491 5.5867 5.5867 6.1680 6.1680 6.2700 6.2700 6.3000 6.3000 6.4003 6.4003 6.5495 6.5495 6.6355 6.6355 7.1173 7.1173 7.1511 7.1511 7.3186 7.3186 7.5929 7.5929 10.8564 10.8564 11.0334 11.0334 11.5571 11.5571 11.6840 11.6840 13.1500 13.1500 13.1867 13.1868 13.2999 13.3003 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 0.1576 ( 7396 PWs) bands (ev): -19.1086 -19.1086 -19.0610 -19.0610 -15.4180 -15.4180 -15.4150 -15.4150 -5.8564 -5.8564 -5.7080 -5.7080 -4.0881 -4.0881 -3.8802 -3.8802 -3.7673 -3.7673 -3.6924 -3.6924 -2.4326 -2.4326 -2.2422 -2.2422 2.7209 2.7209 2.9289 2.9289 3.1335 3.1335 3.1979 3.1979 3.2696 3.2696 3.4791 3.4791 3.8235 3.8235 3.9475 3.9475 5.0946 5.0946 5.2874 5.2874 5.4266 5.4266 5.5901 5.5901 6.1672 6.1672 6.2703 6.2703 6.2994 6.2994 6.4037 6.4037 6.5492 6.5492 6.6363 6.6363 7.1159 7.1159 7.1498 7.1498 7.2990 7.2990 7.5785 7.5785 11.0981 11.0981 11.3812 11.3812 11.6829 11.6829 11.8431 11.8431 12.5912 12.5912 12.7780 12.7780 13.2941 13.2948 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 ( 7408 PWs) bands (ev): -19.0719 -19.0719 -19.0719 -19.0719 -15.4370 -15.4370 -15.4350 -15.4350 -5.8339 -5.8339 -5.7398 -5.7398 -3.9917 -3.9917 -3.9420 -3.9420 -3.7907 -3.7907 -3.7061 -3.7061 -2.3242 -2.3242 -2.3219 -2.3219 2.8163 2.8163 2.8496 2.8496 3.2100 3.2100 3.2398 3.2398 3.4129 3.4129 3.4586 3.4586 3.6451 3.6451 3.6961 3.6961 5.1269 5.1269 5.2881 5.2881 5.5733 5.5733 5.6195 5.6195 6.1886 6.1886 6.1944 6.1944 6.2723 6.2723 6.3662 6.3662 6.5721 6.5721 6.6267 6.6267 6.9511 6.9511 6.9618 6.9618 7.3213 7.3213 7.3443 7.3443 10.9021 10.9021 10.9493 10.9493 11.6565 11.6565 11.7205 11.7205 13.0109 13.0109 13.0376 13.0376 13.5539 13.5539 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 0.1576 ( 7386 PWs) bands (ev): -19.0719 -19.0719 -19.0719 -19.0719 -15.4370 -15.4370 -15.4349 -15.4349 -5.8343 -5.8343 -5.7399 -5.7399 -4.0003 -4.0003 -3.9396 -3.9396 -3.7821 -3.7821 -3.7095 -3.7095 -2.3196 -2.3196 -2.3182 -2.3182 2.7672 2.7672 2.7805 2.7805 3.2208 3.2208 3.2509 3.2509 3.3994 3.3994 3.4492 3.4492 3.7339 3.7339 3.7471 3.7471 5.1370 5.1370 5.2642 5.2642 5.5733 5.5733 5.6004 5.6004 6.1917 6.1917 6.1958 6.1958 6.2733 6.2733 6.3667 6.3667 6.5704 6.5704 6.6265 6.6265 6.9421 6.9421 6.9509 6.9509 7.3108 7.3108 7.3341 7.3341 11.1921 11.1921 11.2583 11.2583 11.6719 11.6719 11.7345 11.7345 12.8311 12.8311 12.8472 12.8472 13.2696 13.2706 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 ( 7404 PWs) bands (ev): -19.0589 -19.0589 -19.0589 -19.0589 -15.4556 -15.4556 -15.4556 -15.4556 -5.7900 -5.7900 -5.7900 -5.7900 -3.9448 -3.9448 -3.9448 -3.9448 -3.7508 -3.7508 -3.7508 -3.7508 -2.3395 -2.3395 -2.3395 -2.3395 2.8236 2.8236 2.8236 2.8236 3.3675 3.3675 3.3675 3.3675 3.4140 3.4140 3.4140 3.4140 3.5331 3.5331 3.5331 3.5331 5.1933 5.1933 5.1933 5.1933 5.6765 5.6765 5.6765 5.6765 6.1540 6.1540 6.1540 6.1540 6.3151 6.3151 6.3151 6.3151 6.6129 6.6129 6.6129 6.6129 6.7466 6.7466 6.7466 6.7466 7.1599 7.1599 7.1599 7.1599 10.9636 10.9636 10.9636 10.9636 11.5799 11.5799 11.5799 11.5799 13.5534 13.5534 13.5535 13.5535 13.8571 13.8572 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 0.1576 ( 7412 PWs) bands (ev): -19.0589 -19.0589 -19.0589 -19.0589 -15.4556 -15.4556 -15.4556 -15.4556 -5.7902 -5.7902 -5.7902 -5.7902 -3.9474 -3.9474 -3.9474 -3.9474 -3.7492 -3.7492 -3.7492 -3.7492 -2.3347 -2.3347 -2.3347 -2.3347 2.8037 2.8037 2.8037 2.8037 3.3415 3.3415 3.3415 3.3415 3.3853 3.3853 3.3853 3.3853 3.5942 3.5942 3.5942 3.5942 5.1889 5.1889 5.1889 5.1889 5.6860 5.6860 5.6860 5.6860 6.1549 6.1549 6.1549 6.1549 6.3168 6.3168 6.3168 6.3168 6.6128 6.6128 6.6128 6.6128 6.7450 6.7450 6.7450 6.7450 7.1598 7.1598 7.1598 7.1598 11.2848 11.2848 11.2848 11.2848 11.5948 11.5948 11.5948 11.5948 12.9945 12.9945 12.9945 12.9945 13.3731 13.3731 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 9.2209 ev ! total energy = -526.37990422 Ry Harris-Foulkes estimate = -526.37990422 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -185.66022978 Ry hartree contribution = 148.88492815 Ry xc contribution = -182.73206361 Ry ewald contribution = -306.87253898 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaCuTeF.save init_run : 1.96s CPU 2.08s WALL ( 1 calls) electrons : 68.70s CPU 69.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.43s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 56.70s CPU 57.33s WALL ( 12 calls) sum_band : 9.97s CPU 10.06s 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 2.09s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.25s WALL ( 500 calls) cegterg : 53.44s CPU 53.93s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.73s WALL ( 240 calls) addusdens : 1.76s CPU 1.76s WALL ( 12 calls) Called by *egterg: h_psi : 33.08s CPU 33.42s WALL ( 1095 calls) s_psi : 3.19s CPU 3.12s WALL ( 1095 calls) g_psi : 0.09s CPU 0.09s WALL ( 835 calls) cdiaghg : 11.65s CPU 11.82s WALL ( 1055 calls) cegterg:over : 2.28s CPU 2.32s WALL ( 835 calls) cegterg:upda : 1.96s CPU 1.98s WALL ( 835 calls) cegterg:last : 0.69s CPU 0.68s WALL ( 240 calls) cdiaghg:chol : 0.68s CPU 0.70s WALL ( 1055 calls) cdiaghg:inve : 0.52s CPU 0.49s WALL ( 1055 calls) cdiaghg:para : 0.83s CPU 0.87s WALL ( 2110 calls) Called by h_psi: h_psi:vloc : 26.57s CPU 26.90s WALL ( 1095 calls) h_psi:vnl : 6.35s CPU 6.38s WALL ( 1095 calls) add_vuspsi : 3.40s CPU 3.40s WALL ( 1095 calls) General routines calbec : 4.01s CPU 4.05s WALL ( 1335 calls) fft : 0.12s CPU 0.14s WALL ( 366 calls) ffts : 0.01s CPU 0.02s WALL ( 96 calls) fftw : 29.50s CPU 29.89s WALL ( 252356 calls) interpolate : 0.04s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 11.15s CPU 10.97s WALL ( 252818 calls) PWSCF : 1m15.70s CPU 1m17.83s WALL This run was terminated on: 13:49:37 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=