Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:42:11 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 85 53 16 2403 1196 190 Max 86 54 17 2406 1216 192 Sum 3093 1941 577 86567 43357 6883 bravais-lattice index = 14 lattice parameter (alat) = 11.0630 a.u. unit-cell volume = 909.0173 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 11.063023 celldm(2)= 1.000000 celldm(3)= 0.671353 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 0.671353 ) 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 1.489530 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2482550), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4965100), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7447650), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2482550), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4965100), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7447650), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2482550), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4965100), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7447650), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2482550), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4965100), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7447650), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2482550), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4965100), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7447650), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2482550), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4965100), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7447650), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 86567 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 43357 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 316, 98) NL pseudopotentials 0.53 Mb ( 158, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2406) G-vector shells 0.01 Mb ( 1135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 316, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.96188, renormalised to 82.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 11.5 secs total energy = -655.14729981 Ry Harris-Foulkes estimate = -656.19139932 Ry estimated scf accuracy < 1.32115355 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.9 total cpu time spent up to now is 18.8 secs total energy = -655.06855478 Ry Harris-Foulkes estimate = -656.69540013 Ry estimated scf accuracy < 4.00795505 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.5 total cpu time spent up to now is 24.6 secs total energy = -655.83390112 Ry Harris-Foulkes estimate = -655.88135967 Ry estimated scf accuracy < 0.11315009 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 4.5 total cpu time spent up to now is 31.0 secs total energy = -655.85478873 Ry Harris-Foulkes estimate = -655.85663230 Ry estimated scf accuracy < 0.00605024 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.38E-06, avg # of iterations = 7.2 total cpu time spent up to now is 40.0 secs total energy = -655.85583615 Ry Harris-Foulkes estimate = -655.85635894 Ry estimated scf accuracy < 0.00110806 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 2.8 total cpu time spent up to now is 46.0 secs total energy = -655.85608998 Ry Harris-Foulkes estimate = -655.85626052 Ry estimated scf accuracy < 0.00044068 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-07, avg # of iterations = 2.0 total cpu time spent up to now is 50.9 secs total energy = -655.85616006 Ry Harris-Foulkes estimate = -655.85616092 Ry estimated scf accuracy < 0.00000531 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 57.0 secs total energy = -655.85616182 Ry Harris-Foulkes estimate = -655.85616178 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 62.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5441 PWs) bands (ev): -23.1336 -23.1336 -23.1023 -23.1023 -17.8303 -17.8303 -17.6557 -17.6557 -17.1838 -17.1838 -17.1800 -17.1800 -17.1780 -17.1780 -17.0603 -17.0603 -6.8100 -6.8100 -6.7851 -6.7851 -6.5826 -6.5826 -6.5368 -6.5368 -6.5097 -6.5097 -6.4624 -6.4624 -1.2153 -1.2153 -0.3566 -0.3566 -0.3045 -0.3045 -0.0647 -0.0647 -0.0137 -0.0137 -0.0017 -0.0017 0.1937 0.1937 1.0701 1.0701 1.0849 1.0849 1.2692 1.2692 1.3012 1.3012 1.7315 1.7315 1.7483 1.7483 1.9571 1.9571 1.9738 1.9738 1.9995 1.9995 2.0238 2.0238 2.0672 2.0672 3.1697 3.1697 3.2729 3.2729 3.5809 3.5809 3.6544 3.6544 3.6932 3.6932 3.7638 3.7638 3.8082 3.8082 4.0705 4.0705 4.0788 4.0788 5.5392 5.5392 8.7772 8.7772 12.5770 12.5770 12.6087 12.6087 12.8284 12.8284 13.7986 13.7986 14.1482 14.1482 14.1771 14.1771 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2483 ( 5433 PWs) bands (ev): -23.1271 -23.1271 -23.0986 -23.0986 -17.7828 -17.7828 -17.6265 -17.6265 -17.2224 -17.2224 -17.1751 -17.1751 -17.1731 -17.1731 -17.0642 -17.0642 -6.8348 -6.8348 -6.7846 -6.7846 -6.6010 -6.6010 -6.5282 -6.5282 -6.5269 -6.5269 -6.5162 -6.5162 -1.3684 -1.3684 -0.6321 -0.6321 -0.3194 -0.3194 -0.3005 -0.3005 0.0205 0.0205 0.0305 0.0305 0.2883 0.2883 0.6393 0.6393 0.6606 0.6606 1.4488 1.4488 1.4668 1.4668 1.7305 1.7305 1.7744 1.7744 1.7818 1.7818 1.8600 1.8600 2.0029 2.0029 2.0050 2.0050 2.0255 2.0255 3.3907 3.3907 3.4288 3.4288 3.6325 3.6325 3.7485 3.7485 3.7862 3.7862 3.8531 3.8531 3.9815 3.9815 4.0958 4.0958 4.5955 4.5955 5.6184 5.6184 9.2777 9.2777 12.5982 12.5982 12.8948 12.8948 13.0745 13.0745 13.5950 13.5950 13.6228 13.6228 14.1841 14.1841 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.4965 ( 5449 PWs) bands (ev): -23.1142 -23.1142 -23.0910 -23.0910 -17.6587 -17.6587 -17.5652 -17.5652 -17.3284 -17.3284 -17.1654 -17.1654 -17.1633 -17.1633 -17.0742 -17.0742 -6.8995 -6.8995 -6.7795 -6.7795 -6.6450 -6.6450 -6.6430 -6.6430 -6.5265 -6.5265 -6.5016 -6.5016 -1.7849 -1.7849 -1.1275 -1.1275 -0.5505 -0.5505 -0.2925 -0.2925 0.1127 0.1127 0.1152 0.1152 0.2932 0.2932 0.3098 0.3098 0.4726 0.4726 1.0794 1.0794 1.1120 1.1120 1.3285 1.3285 1.7052 1.7052 1.8531 1.8531 1.8835 1.8835 2.0167 2.0167 2.2615 2.2615 2.2743 2.2743 3.5188 3.5188 3.7077 3.7077 3.7588 3.7588 3.8545 3.8545 3.9225 3.9225 3.9620 3.9620 4.1337 4.1337 4.3675 4.3675 5.4909 5.4909 5.7751 5.7751 10.5499 10.5499 12.6367 12.6367 12.8775 12.8775 12.9067 12.9068 13.0728 13.0728 13.6055 13.6055 14.9809 14.9817 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7448 ( 5448 PWs) bands (ev): -23.1076 -23.1076 -23.0873 -23.0873 -17.5342 -17.5342 -17.5327 -17.5327 -17.4436 -17.4436 -17.1604 -17.1604 -17.1584 -17.1584 -17.0808 -17.0808 -6.9373 -6.9373 -6.7785 -6.7785 -6.6962 -6.6962 -6.6647 -6.6647 -6.5291 -6.5291 -6.4880 -6.4880 -2.0101 -2.0101 -1.3520 -1.3520 -0.5985 -0.5985 -0.2884 -0.2884 0.1326 0.1326 0.1458 0.1458 0.2247 0.2247 0.2320 0.2320 0.5600 0.5600 0.8802 0.8802 0.9200 0.9200 1.1736 1.1736 1.6377 1.6377 1.8364 1.8364 1.8686 1.8686 2.0228 2.0228 2.3979 2.3979 2.4116 2.4116 3.5305 3.5305 3.7636 3.7636 3.8327 3.8327 3.9382 3.9382 4.0167 4.0167 4.0384 4.0384 4.1751 4.1751 4.4898 4.4898 5.8518 5.8518 5.8858 5.8858 11.7458 11.7458 12.4324 12.4324 12.5810 12.5810 12.6176 12.6176 12.6604 12.6604 13.9005 13.9005 15.2908 15.2910 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 5425 PWs) bands (ev): -23.1284 -23.1284 -23.1063 -23.1063 -17.8105 -17.8105 -17.6886 -17.6886 -17.1819 -17.1819 -17.1761 -17.1761 -17.1602 -17.1602 -17.0773 -17.0773 -6.7977 -6.7977 -6.7805 -6.7805 -6.5651 -6.5651 -6.5331 -6.5331 -6.4997 -6.4997 -6.4675 -6.4675 -1.0720 -1.0720 -0.4343 -0.4343 -0.3313 -0.3313 -0.1328 -0.1328 0.0117 0.0117 0.0209 0.0209 0.3508 0.3508 1.1334 1.1334 1.1645 1.1645 1.2555 1.2555 1.2930 1.2930 1.5086 1.5086 1.6378 1.6378 1.6904 1.6904 1.8690 1.8690 1.9248 1.9248 1.9712 1.9712 2.0632 2.0632 3.2660 3.2660 3.3655 3.3655 3.6461 3.6461 3.6994 3.6994 3.7551 3.7551 3.7621 3.7621 3.9525 3.9525 4.0282 4.0282 4.1259 4.1259 5.2960 5.2960 9.2737 9.2737 11.9461 11.9461 12.8171 12.8171 13.0567 13.0567 13.4284 13.4284 14.0983 14.0983 14.3176 14.3176 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.9545 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 0.2500 0.2483 ( 5441 PWs) bands (ev): -23.1224 -23.1224 -23.1022 -23.1022 -17.7638 -17.7638 -17.6542 -17.6542 -17.2154 -17.2154 -17.1804 -17.1804 -17.1575 -17.1575 -17.0798 -17.0798 -6.8203 -6.8203 -6.7850 -6.7850 -6.5835 -6.5835 -6.5378 -6.5378 -6.5160 -6.5160 -6.5027 -6.5027 -1.2261 -1.2261 -0.6756 -0.6756 -0.3828 -0.3828 -0.3606 -0.3606 0.0529 0.0529 0.0632 0.0632 0.3961 0.3961 0.6988 0.6988 0.7221 0.7221 1.2253 1.2253 1.3010 1.3010 1.4761 1.4761 1.7608 1.7608 1.7911 1.7911 1.8906 1.8906 1.9175 1.9175 1.9532 1.9532 2.0737 2.0737 3.4385 3.4385 3.5104 3.5104 3.7047 3.7047 3.7372 3.7372 3.8031 3.8031 4.0045 4.0045 4.0375 4.0375 4.1251 4.1251 4.5899 4.5899 5.3705 5.3705 9.7058 9.7058 12.0436 12.0436 13.1232 13.1232 13.2220 13.2220 13.5693 13.5693 13.7514 13.7514 14.3690 14.3690 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0803 0.0803 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 0.2500 0.4965 ( 5420 PWs) bands (ev): -23.1103 -23.1103 -23.0939 -23.0939 -17.6439 -17.6439 -17.5786 -17.5786 -17.3109 -17.3109 -17.1958 -17.1958 -17.1494 -17.1494 -17.0841 -17.0841 -6.8760 -6.8760 -6.7910 -6.7910 -6.6334 -6.6334 -6.5977 -6.5977 -6.5440 -6.5440 -6.5020 -6.5020 -1.6571 -1.6571 -1.1873 -1.1873 -0.5396 -0.5396 -0.3575 -0.3575 0.1027 0.1027 0.1229 0.1229 0.2827 0.2827 0.3508 0.3508 0.6002 0.6002 0.8093 0.8093 0.9424 0.9424 1.4533 1.4533 1.6325 1.6325 1.7871 1.7871 1.8578 1.8578 2.0218 2.0218 2.2239 2.2239 2.2584 2.2584 3.6328 3.6328 3.7255 3.7255 3.8463 3.8463 3.8806 3.8806 3.9205 3.9205 4.0284 4.0284 4.0851 4.0851 4.5161 4.5161 5.4302 5.4302 5.5621 5.5621 10.8432 10.8432 12.3085 12.3085 13.1854 13.1854 13.2070 13.2070 13.3439 13.3439 13.8269 13.8269 14.7818 14.7819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 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 0.0000 0.0000 k = 0.0000 0.2500-0.7448 ( 5446 PWs) bands (ev): -23.1042 -23.1042 -23.0898 -23.0898 -17.5366 -17.5366 -17.5355 -17.5355 -17.4061 -17.4061 -17.2091 -17.2091 -17.1451 -17.1451 -17.0857 -17.0857 -6.9072 -6.9072 -6.7948 -6.7948 -6.6670 -6.6670 -6.6249 -6.6249 -6.5484 -6.5484 -6.4994 -6.4994 -1.8869 -1.8869 -1.4180 -1.4180 -0.5699 -0.5699 -0.3394 -0.3394 0.0946 0.0946 0.1330 0.1330 0.2263 0.2263 0.2552 0.2552 0.6216 0.6216 0.6572 0.6572 0.7598 0.7598 1.4715 1.4715 1.5215 1.5215 1.7745 1.7745 1.8104 1.8104 2.0338 2.0338 2.3372 2.3372 2.3667 2.3667 3.6500 3.6500 3.8411 3.8411 3.9203 3.9203 3.9580 3.9580 3.9775 3.9775 4.0699 4.0699 4.1351 4.1351 4.6242 4.6242 5.6703 5.6703 5.7911 5.7911 11.9144 11.9144 12.5511 12.5511 12.7245 12.7246 12.9482 12.9482 12.9875 12.9875 14.1149 14.1149 14.6071 14.6071 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5400 PWs) bands (ev): -23.1168 -23.1168 -23.1168 -23.1168 -17.7559 -17.7559 -17.7559 -17.7559 -17.1764 -17.1764 -17.1764 -17.1764 -17.1184 -17.1184 -17.1184 -17.1184 -6.7812 -6.7812 -6.7812 -6.7812 -6.5385 -6.5385 -6.5385 -6.5385 -6.4805 -6.4805 -6.4805 -6.4805 -0.7472 -0.7472 -0.7472 -0.7472 -0.2516 -0.2516 -0.2516 -0.2516 0.0491 0.0491 0.0491 0.0491 0.8078 0.8078 0.8078 0.8078 1.2300 1.2300 1.2300 1.2300 1.3084 1.3084 1.3084 1.3084 1.5273 1.5273 1.5273 1.5273 1.8208 1.8208 1.8208 1.8208 1.9773 1.9773 1.9773 1.9773 3.4229 3.4229 3.4229 3.4229 3.6340 3.6340 3.6340 3.6340 3.8594 3.8594 3.8594 3.8594 3.9314 3.9314 3.9314 3.9314 4.7063 4.7063 4.7063 4.7063 10.5052 10.5052 10.5052 10.5052 13.2149 13.2149 13.2149 13.2149 13.6448 13.6448 13.6448 13.6448 14.4821 14.4822 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 1.0000 1.0000 1.0000 1.0000 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 0.2483 ( 5434 PWs) bands (ev): -23.1117 -23.1117 -23.1117 -23.1117 -17.7133 -17.7133 -17.7132 -17.7132 -17.1978 -17.1978 -17.1974 -17.1974 -17.1183 -17.1183 -17.1180 -17.1180 -6.7994 -6.7994 -6.7928 -6.7928 -6.5582 -6.5582 -6.5535 -6.5535 -6.4984 -6.4984 -6.4960 -6.4960 -0.9128 -0.9128 -0.9115 -0.9115 -0.4203 -0.4203 -0.4165 -0.4165 0.0907 0.0907 0.0925 0.0925 0.7123 0.7123 0.7235 0.7235 0.8573 0.8573 0.8855 0.8855 1.1025 1.1025 1.1126 1.1126 1.7762 1.7762 1.8020 1.8020 1.8879 1.8879 1.9033 1.9033 1.9929 1.9929 2.0008 2.0008 3.5501 3.5501 3.5656 3.5656 3.6761 3.6761 3.6933 3.6933 3.8922 3.8922 3.8944 3.8944 4.2762 4.2762 4.2811 4.2811 4.8224 4.8224 4.8256 4.8256 10.7832 10.7832 10.7841 10.7841 13.5264 13.5264 13.5275 13.5275 13.6980 13.6980 13.6983 13.6983 14.5785 14.5789 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 1.0000 1.0000 1.0000 1.0000 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 0.4965 ( 5420 PWs) bands (ev): -23.1016 -23.1016 -23.1016 -23.1016 -17.6107 -17.6107 -17.6105 -17.6105 -17.2601 -17.2601 -17.2596 -17.2596 -17.1148 -17.1148 -17.1146 -17.1146 -6.8316 -6.8316 -6.8243 -6.8243 -6.5931 -6.5931 -6.5843 -6.5843 -6.5301 -6.5301 -6.5292 -6.5292 -1.3867 -1.3867 -1.3867 -1.3867 -0.4782 -0.4782 -0.4769 -0.4769 0.1040 0.1040 0.1089 0.1089 0.3556 0.3556 0.3593 0.3593 0.6930 0.6930 0.7027 0.7027 0.9554 0.9554 0.9628 0.9628 1.7901 1.7901 1.8124 1.8124 1.9126 1.9126 1.9373 1.9373 2.2042 2.2042 2.2053 2.2053 3.7615 3.7615 3.7753 3.7753 3.8071 3.8071 3.8216 3.8216 3.9667 3.9667 3.9684 3.9684 4.4858 4.4858 4.4927 4.4927 5.3278 5.3278 5.3302 5.3302 11.5594 11.5594 11.5622 11.5622 13.6365 13.6365 13.6476 13.6476 13.8684 13.8684 13.8761 13.8761 14.6710 14.6714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6693 0.6693 0.6288 0.6288 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 = 0.0000-0.5000-0.7448 ( 5412 PWs) bands (ev): -23.0966 -23.0966 -23.0966 -23.0966 -17.5387 -17.5387 -17.5387 -17.5387 -17.3120 -17.3120 -17.3120 -17.3120 -17.1124 -17.1124 -17.1124 -17.1124 -6.8447 -6.8447 -6.8447 -6.8447 -6.6048 -6.6048 -6.6048 -6.6048 -6.5450 -6.5450 -6.5450 -6.5450 -1.6225 -1.6225 -1.6225 -1.6225 -0.4695 -0.4695 -0.4695 -0.4695 0.0755 0.0755 0.0755 0.0755 0.2559 0.2559 0.2559 0.2559 0.5747 0.5747 0.5747 0.5747 0.9677 0.9677 0.9677 0.9677 1.8219 1.8219 1.8219 1.8219 1.8780 1.8780 1.8780 1.8780 2.2831 2.2831 2.2831 2.2831 3.8253 3.8253 3.8253 3.8253 3.8855 3.8855 3.8855 3.8855 4.0578 4.0578 4.0578 4.0578 4.5077 4.5077 4.5077 4.5077 5.5897 5.5897 5.5897 5.5897 12.2913 12.2913 12.2913 12.2913 13.2095 13.2095 13.2095 13.2095 13.8223 13.8223 13.8223 13.8223 14.6131 14.6132 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 5444 PWs) bands (ev): -23.1246 -23.1246 -23.1090 -23.1090 -17.7969 -17.7969 -17.7114 -17.7114 -17.1783 -17.1783 -17.1701 -17.1701 -17.1533 -17.1533 -17.0915 -17.0915 -6.7864 -6.7864 -6.7745 -6.7745 -6.5497 -6.5497 -6.5266 -6.5266 -6.4929 -6.4929 -6.4703 -6.4703 -0.9687 -0.9687 -0.5203 -0.5203 -0.3139 -0.3139 -0.1764 -0.1764 0.0124 0.0124 0.0485 0.0485 0.4897 0.4897 1.1333 1.1333 1.2132 1.2132 1.2301 1.2301 1.2319 1.2319 1.4581 1.4581 1.5078 1.5078 1.7176 1.7176 1.8061 1.8061 1.8122 1.8122 1.9752 1.9752 2.0282 2.0282 3.2204 3.2204 3.4378 3.4378 3.6137 3.6137 3.6571 3.6571 3.7651 3.7651 3.8107 3.8107 3.9436 3.9436 4.0154 4.0154 4.2938 4.2938 5.0857 5.0857 9.7447 9.7447 11.9347 11.9347 12.7820 12.7820 12.9476 12.9476 13.1195 13.1195 13.8741 13.8741 14.4833 14.4833 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500 0.2483 ( 5433 PWs) bands (ev): -23.1189 -23.1189 -23.1046 -23.1046 -17.7506 -17.7506 -17.6735 -17.6735 -17.2075 -17.2075 -17.1691 -17.1691 -17.1627 -17.1627 -17.0945 -17.0945 -6.8070 -6.8070 -6.7822 -6.7822 -6.5662 -6.5662 -6.5324 -6.5324 -6.5108 -6.5108 -6.5001 -6.5001 -1.1292 -1.1292 -0.7348 -0.7348 -0.4216 -0.4216 -0.3583 -0.3583 0.0613 0.0613 0.0933 0.0933 0.4355 0.4355 0.7238 0.7238 0.7729 0.7729 1.0248 1.0248 1.3703 1.3703 1.5310 1.5310 1.6181 1.6181 1.7876 1.7876 1.8222 1.8222 1.8581 1.8581 1.9319 1.9319 2.0642 2.0642 3.4213 3.4213 3.5743 3.5743 3.6600 3.6600 3.7765 3.7765 3.8127 3.8127 3.9029 3.9029 4.0143 4.0143 4.2767 4.2767 4.6398 4.6398 5.1999 5.1999 10.1269 10.1269 12.0659 12.0659 12.9237 12.9237 13.2722 13.2722 13.3177 13.3177 14.1391 14.1391 14.1493 14.1493 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500 0.4965 ( 5425 PWs) bands (ev): -23.1074 -23.1074 -23.0959 -23.0959 -17.6341 -17.6341 -17.5886 -17.5886 -17.2927 -17.2927 -17.1899 -17.1899 -17.1669 -17.1669 -17.0980 -17.0980 -6.8570 -6.8570 -6.7971 -6.7971 -6.6183 -6.6183 -6.5666 -6.5666 -6.5527 -6.5527 -6.5002 -6.5002 -1.5762 -1.5762 -1.2450 -1.2450 -0.5258 -0.5258 -0.3993 -0.3993 0.1010 0.1010 0.1098 0.1098 0.2385 0.2385 0.3650 0.3650 0.6940 0.6940 0.7124 0.7124 1.0552 1.0552 1.4450 1.4450 1.5456 1.5456 1.6687 1.6687 1.8702 1.8702 1.9666 1.9666 2.1956 2.1956 2.2830 2.2830 3.6690 3.6690 3.7478 3.7478 3.8126 3.8126 3.9000 3.9000 3.9156 3.9156 3.9940 3.9940 4.0618 4.0618 4.5649 4.5649 5.3279 5.3279 5.5984 5.5984 11.1545 11.1545 12.4062 12.4062 13.1329 13.1329 13.4292 13.4292 13.6080 13.6080 14.0410 14.0411 14.7026 14.7026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6673 0.6673 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 0.0000 0.0000 k = 0.2500 0.2500-0.7448 ( 5434 PWs) bands (ev): -23.1016 -23.1016 -23.0915 -23.0915 -17.5390 -17.5390 -17.5383 -17.5383 -17.3724 -17.3724 -17.2118 -17.2118 -17.1659 -17.1659 -17.0986 -17.0986 -6.8851 -6.8851 -6.8057 -6.8057 -6.6503 -6.6503 -6.5843 -6.5843 -6.5664 -6.5664 -6.4949 -6.4949 -1.8096 -1.8096 -1.4788 -1.4788 -0.5476 -0.5476 -0.3878 -0.3878 -0.0095 -0.0095 0.0690 0.0690 0.2642 0.2642 0.3338 0.3338 0.5605 0.5605 0.7420 0.7420 0.8413 0.8413 1.4115 1.4115 1.5048 1.5048 1.6504 1.6504 1.8561 1.8561 1.9837 1.9837 2.2793 2.2793 2.3936 2.3936 3.7011 3.7011 3.8385 3.8385 3.8997 3.8997 3.9431 3.9431 3.9824 3.9824 4.0582 4.0582 4.1190 4.1190 4.6234 4.6234 5.5636 5.5636 5.8752 5.8752 12.1036 12.1036 12.6706 12.6706 13.0252 13.0252 13.2119 13.2119 13.3088 13.3088 14.3082 14.3082 14.6389 14.6389 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 5442 PWs) bands (ev): -23.1162 -23.1162 -23.1162 -23.1162 -17.7586 -17.7586 -17.7586 -17.7586 -17.1705 -17.1705 -17.1705 -17.1705 -17.1248 -17.1248 -17.1248 -17.1248 -6.7724 -6.7724 -6.7724 -6.7724 -6.5274 -6.5274 -6.5274 -6.5274 -6.4784 -6.4784 -6.4784 -6.4784 -0.7383 -0.7383 -0.7383 -0.7383 -0.2578 -0.2578 -0.2578 -0.2578 0.0501 0.0501 0.0501 0.0501 0.8625 0.8625 0.8625 0.8625 1.2032 1.2032 1.2032 1.2032 1.2444 1.2444 1.2444 1.2444 1.6518 1.6518 1.6518 1.6518 1.8187 1.8187 1.8187 1.8187 1.8750 1.8750 1.8750 1.8750 3.3153 3.3153 3.3153 3.3153 3.7053 3.7053 3.7053 3.7053 3.7915 3.7915 3.7915 3.7915 3.9447 3.9447 3.9447 3.9447 4.6554 4.6554 4.6554 4.6554 10.8774 10.8774 10.8774 10.8774 12.8595 12.8595 12.8595 12.8595 13.4493 13.4493 13.4493 13.4493 14.7131 14.7132 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.2483 ( 5422 PWs) bands (ev): -23.1112 -23.1112 -23.1112 -23.1112 -17.7151 -17.7151 -17.7150 -17.7150 -17.1874 -17.1874 -17.1869 -17.1869 -17.1303 -17.1303 -17.1299 -17.1299 -6.7893 -6.7893 -6.7847 -6.7847 -6.5424 -6.5424 -6.5397 -6.5397 -6.4989 -6.4989 -6.4967 -6.4967 -0.9184 -0.9184 -0.9178 -0.9178 -0.4058 -0.4058 -0.4039 -0.4039 0.0997 0.0997 0.1016 0.1016 0.5584 0.5584 0.5588 0.5588 1.0038 1.0038 1.0137 1.0137 1.2628 1.2628 1.2666 1.2666 1.6949 1.6949 1.7134 1.7134 1.8308 1.8308 1.8442 1.8442 1.9526 1.9526 1.9555 1.9555 3.4805 3.4805 3.4845 3.4845 3.7526 3.7526 3.7559 3.7559 3.9150 3.9150 3.9163 3.9163 4.0837 4.0837 4.0857 4.0857 4.8898 4.8898 4.8913 4.8913 11.1452 11.1452 11.1462 11.1462 13.1184 13.1184 13.1192 13.1192 13.6806 13.6806 13.6809 13.6809 14.6521 14.6528 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.4965 ( 5422 PWs) bands (ev): -23.1011 -23.1011 -23.1011 -23.1011 -17.6116 -17.6116 -17.6114 -17.6114 -17.2424 -17.2424 -17.2420 -17.2420 -17.1353 -17.1353 -17.1350 -17.1350 -6.8236 -6.8236 -6.8186 -6.8186 -6.5866 -6.5866 -6.5816 -6.5816 -6.5146 -6.5146 -6.5142 -6.5142 -1.3996 -1.3996 -1.3995 -1.3995 -0.4760 -0.4760 -0.4753 -0.4753 0.0743 0.0743 0.0779 0.0779 0.2811 0.2811 0.2843 0.2843 0.8840 0.8840 0.8909 0.8909 1.0229 1.0229 1.0293 1.0293 1.7064 1.7064 1.7230 1.7230 1.7776 1.7776 1.7945 1.7945 2.2478 2.2478 2.2485 2.2485 3.7361 3.7361 3.7402 3.7402 3.8392 3.8392 3.8471 3.8471 3.9890 3.9890 3.9900 3.9900 4.2320 4.2320 4.2372 4.2372 5.4803 5.4803 5.4813 5.4813 11.8747 11.8747 11.8773 11.8773 13.5534 13.5534 13.5569 13.5569 14.0700 14.0700 14.0701 14.0701 14.5456 14.5465 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7448 ( 5396 PWs) bands (ev): -23.0961 -23.0961 -23.0961 -23.0961 -17.5413 -17.5413 -17.5413 -17.5413 -17.2892 -17.2892 -17.2892 -17.2892 -17.1364 -17.1364 -17.1364 -17.1364 -6.8402 -6.8402 -6.8402 -6.8402 -6.6082 -6.6082 -6.6082 -6.6082 -6.5171 -6.5171 -6.5171 -6.5171 -1.6361 -1.6361 -1.6361 -1.6361 -0.4810 -0.4810 -0.4810 -0.4810 -0.0584 -0.0584 -0.0584 -0.0584 0.3683 0.3683 0.3683 0.3683 0.6915 0.6915 0.6915 0.6915 1.0176 1.0176 1.0176 1.0176 1.7142 1.7142 1.7142 1.7142 1.7688 1.7688 1.7688 1.7688 2.3414 2.3414 2.3414 2.3414 3.8221 3.8221 3.8221 3.8221 3.8896 3.8896 3.8896 3.8896 4.0673 4.0673 4.0673 4.0673 4.2599 4.2599 4.2599 4.2599 5.7547 5.7547 5.7547 5.7547 12.4932 12.4932 12.4932 12.4932 13.5856 13.5856 13.5856 13.5856 13.9906 13.9906 13.9906 13.9906 14.4722 14.4722 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5484 PWs) bands (ev): -23.1156 -23.1156 -23.1156 -23.1156 -17.7614 -17.7614 -17.7614 -17.7614 -17.1612 -17.1612 -17.1612 -17.1612 -17.1346 -17.1346 -17.1346 -17.1346 -6.7644 -6.7644 -6.7644 -6.7644 -6.5165 -6.5165 -6.5165 -6.5165 -6.4753 -6.4753 -6.4753 -6.4753 -0.7304 -0.7304 -0.7304 -0.7304 -0.2640 -0.2640 -0.2640 -0.2640 0.0483 0.0483 0.0483 0.0483 0.9436 0.9436 0.9436 0.9436 1.1705 1.1705 1.1705 1.1705 1.2247 1.2247 1.2247 1.2247 1.6229 1.6229 1.6229 1.6229 1.7738 1.7738 1.7738 1.7738 1.9251 1.9251 1.9251 1.9251 3.2315 3.2315 3.2315 3.2315 3.6563 3.6563 3.6563 3.6563 3.7749 3.7749 3.7749 3.7749 3.9765 3.9765 3.9765 3.9765 4.6186 4.6186 4.6186 4.6186 11.4979 11.4979 11.4979 11.4979 12.1838 12.1838 12.1838 12.1838 13.4408 13.4408 13.4408 13.4409 14.7838 14.7838 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 1.0000 1.0000 1.0000 1.0000 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 0.2483 ( 5448 PWs) bands (ev): -23.1106 -23.1106 -23.1106 -23.1106 -17.7170 -17.7170 -17.7170 -17.7170 -17.1639 -17.1639 -17.1639 -17.1639 -17.1548 -17.1548 -17.1548 -17.1548 -6.7784 -6.7784 -6.7784 -6.7784 -6.5271 -6.5271 -6.5271 -6.5271 -6.4970 -6.4970 -6.4970 -6.4970 -0.9243 -0.9243 -0.9243 -0.9243 -0.3935 -0.3935 -0.3935 -0.3935 0.1103 0.1103 0.1103 0.1103 0.4668 0.4668 0.4668 0.4668 1.1671 1.1671 1.1671 1.1671 1.3961 1.3961 1.3961 1.3961 1.5382 1.5382 1.5382 1.5382 1.7770 1.7770 1.7770 1.7770 1.9449 1.9449 1.9449 1.9449 3.4317 3.4317 3.4317 3.4317 3.7942 3.7942 3.7942 3.7942 3.8486 3.8486 3.8486 3.8486 4.0015 4.0015 4.0015 4.0015 4.9327 4.9327 4.9327 4.9327 11.7264 11.7264 11.7264 11.7264 12.4990 12.4990 12.4990 12.4990 13.7174 13.7174 13.7174 13.7174 14.8669 14.8670 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 1.0000 1.0000 1.0000 1.0000 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 0.4965 ( 5392 PWs) bands (ev): -23.1006 -23.1006 -23.1006 -23.1006 -17.6124 -17.6124 -17.6124 -17.6124 -17.2106 -17.2106 -17.2106 -17.2106 -17.1694 -17.1694 -17.1694 -17.1694 -6.8144 -6.8144 -6.8144 -6.8144 -6.5816 -6.5816 -6.5816 -6.5816 -6.4964 -6.4964 -6.4964 -6.4964 -1.4120 -1.4120 -1.4120 -1.4120 -0.4755 -0.4755 -0.4755 -0.4755 -0.0015 -0.0015 -0.0015 -0.0015 0.3123 0.3123 0.3123 0.3123 1.0634 1.0634 1.0634 1.0634 1.0967 1.0967 1.0967 1.0967 1.5932 1.5932 1.5932 1.5932 1.6595 1.6595 1.6595 1.6595 2.2764 2.2764 2.2764 2.2764 3.7077 3.7077 3.7077 3.7077 3.8528 3.8528 3.8528 3.8528 3.9975 3.9975 3.9975 3.9975 4.0566 4.0566 4.0566 4.0566 5.5836 5.5836 5.5836 5.5836 12.3124 12.3124 12.3124 12.3124 13.2781 13.2781 13.2781 13.2781 14.3361 14.3361 14.3361 14.3361 14.7262 14.7262 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7448 ( 5360 PWs) bands (ev): -23.0956 -23.0956 -23.0956 -23.0956 -17.5439 -17.5439 -17.5439 -17.5439 -17.2545 -17.2545 -17.2545 -17.2545 -17.1722 -17.1722 -17.1722 -17.1722 -6.8360 -6.8360 -6.8360 -6.8360 -6.6096 -6.6096 -6.6096 -6.6096 -6.4906 -6.4906 -6.4906 -6.4906 -1.6494 -1.6494 -1.6494 -1.6494 -0.4918 -0.4918 -0.4918 -0.4918 -0.1639 -0.1639 -0.1639 -0.1639 0.5046 0.5046 0.5046 0.5046 0.7829 0.7829 0.7829 0.7829 1.0580 1.0580 1.0580 1.0580 1.6169 1.6169 1.6169 1.6169 1.6544 1.6544 1.6544 1.6544 2.3826 2.3826 2.3826 2.3826 3.7914 3.7914 3.7914 3.7914 3.8921 3.8921 3.8921 3.8921 4.0565 4.0565 4.0565 4.0565 4.1016 4.1016 4.1016 4.1016 5.8743 5.8743 5.8743 5.8743 12.7073 12.7073 12.7073 12.7073 14.0452 14.0452 14.0452 14.0452 14.2578 14.2578 14.2578 14.2579 14.5818 14.5818 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3374 ev ! total energy = -655.85616190 Ry Harris-Foulkes estimate = -655.85616190 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -282.54259903 Ry hartree contribution = 205.24951608 Ry xc contribution = -169.50243546 Ry ewald contribution = -409.06036602 Ry smearing contrib. (-TS) = -0.00027747 Ry convergence has been achieved in 9 iterations Writing output data file KCuF3.save init_run : 1.99s CPU 2.13s WALL ( 1 calls) electrons : 56.64s CPU 57.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 48.78s CPU 49.73s WALL ( 9 calls) sum_band : 6.89s CPU 6.98s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.92s CPU 0.96s WALL ( 10 calls) mix_rho : 0.04s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 456 calls) cegterg : 47.06s CPU 47.72s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.17s WALL ( 216 calls) addusdens : 0.63s CPU 0.65s WALL ( 9 calls) Called by *egterg: h_psi : 24.52s CPU 25.02s WALL ( 1061 calls) s_psi : 2.42s CPU 2.38s WALL ( 1061 calls) g_psi : 0.06s CPU 0.06s WALL ( 821 calls) cdiaghg : 15.41s CPU 15.68s WALL ( 1037 calls) cegterg:over : 2.12s CPU 2.16s WALL ( 821 calls) cegterg:upda : 1.67s CPU 1.63s WALL ( 821 calls) cegterg:last : 0.60s CPU 0.59s WALL ( 216 calls) cdiaghg:chol : 0.88s CPU 0.93s WALL ( 1037 calls) cdiaghg:inve : 0.68s CPU 0.68s WALL ( 1037 calls) cdiaghg:para : 1.20s CPU 1.23s WALL ( 2074 calls) Called by h_psi: h_psi:vloc : 19.15s CPU 19.55s WALL ( 1061 calls) h_psi:vnl : 5.26s CPU 5.34s WALL ( 1061 calls) add_vuspsi : 2.72s CPU 2.74s WALL ( 1061 calls) General routines calbec : 3.46s CPU 3.54s WALL ( 1277 calls) fft : 0.12s CPU 0.11s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 20.88s CPU 21.38s WALL ( 270184 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 8.35s CPU 8.80s WALL ( 270554 calls) PWSCF : 1m 2.96s CPU 1m 6.31s WALL This run was terminated on: 17:43:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=