Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:26: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 26 7 1543 824 127 Max 40 27 8 1550 845 134 Sum 2869 1915 557 111419 60029 9421 bravais-lattice index = 14 lattice parameter (alat) = 11.6307 a.u. unit-cell volume = 1423.0709 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 11.630704 celldm(2)= 1.000000 celldm(3)= 0.941556 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.277784 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.277784 0.960643 0.000000 ) a(3) = ( 0.000000 0.000000 0.941556 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.289165 -0.000000 ) b(2) = ( 0.000000 1.040969 -0.000000 ) b(3) = ( 0.000000 0.000000 1.062071 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4707781 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4707781 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2655179), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5310357), wk = 0.0156250 k( 4) = ( 0.0000000 0.2602422 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2602422 0.2655179), wk = 0.0625000 k( 6) = ( 0.0000000 0.2602422 -0.5310357), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5204845 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5204845 0.2655179), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5204845 -0.5310357), wk = 0.0156250 k( 10) = ( 0.2500000 0.0722912 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0722912 0.2655179), wk = 0.0625000 k( 12) = ( 0.2500000 0.0722912 -0.5310357), wk = 0.0312500 k( 13) = ( 0.2500000 0.3325335 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3325335 0.2655179), wk = 0.0625000 k( 15) = ( 0.2500000 0.3325335 -0.5310357), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4481932 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4481932 0.2655179), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4481932 -0.5310357), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1879510 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1879510 0.2655179), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1879510 -0.5310357), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1445824 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1445824 0.2655179), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1445824 -0.5310357), wk = 0.0156250 k( 25) = ( -0.5000000 0.1156598 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1156598 0.2655179), wk = 0.0625000 k( 27) = ( -0.5000000 0.1156598 -0.5310357), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6650669 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6650669 0.2655179), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6650669 -0.5310357), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 111419 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 60029 G-vectors FFT dimensions: ( 54, 54, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 228, 82) NL pseudopotentials 0.47 Mb ( 114, 272) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1545) G-vector shells 0.01 Mb ( 761) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 228, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 67.92389, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 2.3 total cpu time spent up to now is 37.3 secs total energy = -508.62815556 Ry Harris-Foulkes estimate = -509.02116441 Ry estimated scf accuracy < 0.54084639 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 5.0 total cpu time spent up to now is 55.5 secs total energy = -508.72542879 Ry Harris-Foulkes estimate = -508.99839091 Ry estimated scf accuracy < 0.54845802 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 69.8 secs total energy = -508.82127480 Ry Harris-Foulkes estimate = -508.88468999 Ry estimated scf accuracy < 0.21165661 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.3 total cpu time spent up to now is 82.7 secs total energy = -508.85647892 Ry Harris-Foulkes estimate = -508.85834189 Ry estimated scf accuracy < 0.00730024 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 7.4 total cpu time spent up to now is 101.4 secs total energy = -508.85752094 Ry Harris-Foulkes estimate = -508.85789292 Ry estimated scf accuracy < 0.00083762 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 3.0 total cpu time spent up to now is 115.1 secs total energy = -508.85767554 Ry Harris-Foulkes estimate = -508.85769078 Ry estimated scf accuracy < 0.00005569 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 2.1 total cpu time spent up to now is 128.4 secs total energy = -508.85768467 Ry Harris-Foulkes estimate = -508.85768478 Ry estimated scf accuracy < 0.00000233 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 3.3 total cpu time spent up to now is 143.6 secs total energy = -508.85768538 Ry Harris-Foulkes estimate = -508.85768532 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 158.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7509 PWs) bands (ev): -25.3101 -25.3101 -25.2405 -25.2405 -25.2252 -25.2252 -25.2163 -25.2163 -9.1222 -9.1222 -9.0692 -9.0692 -9.0422 -9.0422 -8.8394 -8.8394 -8.8211 -8.8211 -8.7683 -8.7683 -8.7668 -8.7668 -8.7308 -8.7308 -8.6770 -8.6770 -8.5501 -8.5501 -8.5097 -8.5097 -8.4922 -8.4922 -3.9300 -3.9300 -3.0823 -3.0823 1.9865 1.9865 2.0888 2.0888 2.7297 2.7297 2.9072 2.9072 3.4249 3.4249 3.5609 3.5609 3.6340 3.6340 3.6831 3.6831 3.7984 3.7984 3.8609 3.8609 3.9986 3.9986 4.2969 4.2969 4.3175 4.3175 4.3840 4.3840 5.1417 5.1417 5.5199 5.5199 6.7131 6.7131 6.9607 6.9607 7.4207 7.4207 8.3753 8.3753 8.6671 8.6671 9.8031 9.8031 10.3945 10.3951 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 0.2655 ( 7498 PWs) bands (ev): -25.3000 -25.3000 -25.2507 -25.2507 -25.2238 -25.2238 -25.2176 -25.2176 -9.0969 -9.0969 -9.0778 -9.0778 -9.0462 -9.0462 -8.8751 -8.8751 -8.8608 -8.8608 -8.8245 -8.8245 -8.7596 -8.7596 -8.6451 -8.6451 -8.6213 -8.6213 -8.5936 -8.5936 -8.5081 -8.5081 -8.4916 -8.4916 -3.7959 -3.7959 -3.1973 -3.1973 2.1370 2.1370 2.1940 2.1940 2.8133 2.8133 3.0267 3.0267 3.2905 3.2905 3.3588 3.3588 3.4101 3.4101 3.5371 3.5371 3.6278 3.6278 3.7756 3.7756 3.8749 3.8749 4.0163 4.0163 4.5553 4.5553 4.6810 4.6810 4.9579 4.9579 5.4670 5.4670 7.5780 7.5780 7.6294 7.6294 7.6517 7.6517 8.4200 8.4200 8.8619 8.8619 9.6613 9.6613 9.8878 9.8878 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 0.0000-0.5310 ( 7480 PWs) bands (ev): -25.2754 -25.2754 -25.2754 -25.2754 -25.2207 -25.2207 -25.2207 -25.2207 -9.0923 -9.0923 -9.0923 -9.0923 -8.9714 -8.9714 -8.9714 -8.9714 -8.8626 -8.8626 -8.8626 -8.8626 -8.6891 -8.6891 -8.6891 -8.6891 -8.6006 -8.6006 -8.6006 -8.6006 -8.4900 -8.4900 -8.4900 -8.4900 -3.4872 -3.4872 -3.4872 -3.4872 2.3768 2.3768 2.3768 2.3768 2.9272 2.9272 2.9272 2.9272 3.0669 3.0669 3.0669 3.0669 3.4263 3.4263 3.4263 3.4263 3.5950 3.5950 3.5950 3.5950 3.7935 3.7935 3.7935 3.7935 4.7982 4.7982 4.7982 4.7982 5.1878 5.1878 5.1878 5.1878 8.0988 8.0988 8.0988 8.0988 8.4213 8.4213 8.4213 8.4213 9.3324 9.3324 9.3324 9.3324 9.8362 9.8362 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 0.2602-0.0000 ( 7498 PWs) bands (ev): -25.3032 -25.3032 -25.2491 -25.2491 -25.2319 -25.2319 -25.2079 -25.2079 -9.1056 -9.1056 -9.0681 -9.0681 -9.0388 -9.0388 -8.8690 -8.8690 -8.8373 -8.8373 -8.7901 -8.7901 -8.7606 -8.7606 -8.7215 -8.7215 -8.6437 -8.6437 -8.5569 -8.5569 -8.5108 -8.5108 -8.4992 -8.4992 -3.8609 -3.8609 -3.1134 -3.1134 2.0428 2.0428 2.1017 2.1017 2.7181 2.7181 2.9484 2.9484 3.4150 3.4150 3.5509 3.5509 3.6251 3.6251 3.6811 3.6811 3.7901 3.7901 3.8599 3.8599 3.9537 3.9537 4.0016 4.0016 4.2817 4.2817 4.3158 4.3158 5.1484 5.1484 5.4086 5.4086 6.9968 6.9968 7.4485 7.4485 7.7554 7.7554 8.5808 8.5808 8.7509 8.7509 9.5857 9.5857 9.8397 9.8397 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 0.2602 0.2655 ( 7500 PWs) bands (ev): -25.2942 -25.2942 -25.2539 -25.2539 -25.2313 -25.2313 -25.2127 -25.2127 -9.0973 -9.0973 -9.0768 -9.0768 -9.0371 -9.0371 -8.9241 -8.9241 -8.8443 -8.8443 -8.8005 -8.8005 -8.7546 -8.7546 -8.6793 -8.6793 -8.6154 -8.6154 -8.5796 -8.5796 -8.5134 -8.5134 -8.4889 -8.4889 -3.7418 -3.7418 -3.2098 -3.2098 2.0797 2.0797 2.2293 2.2293 2.8014 2.8014 3.0631 3.0631 3.2425 3.2425 3.3525 3.3525 3.3973 3.3973 3.5322 3.5322 3.6212 3.6212 3.7668 3.7668 3.8559 3.8559 3.9518 3.9518 4.5507 4.5507 4.7175 4.7175 5.0455 5.0455 5.4117 5.4117 7.5350 7.5350 7.7967 7.7967 7.8450 7.8450 8.3008 8.3008 8.9497 8.9497 9.6400 9.6400 9.8838 9.8840 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 0.2602-0.5310 ( 7508 PWs) bands (ev): -25.2729 -25.2729 -25.2729 -25.2729 -25.2231 -25.2231 -25.2231 -25.2231 -9.0888 -9.0888 -9.0824 -9.0824 -9.0053 -9.0053 -9.0005 -9.0005 -8.8478 -8.8478 -8.8321 -8.8321 -8.6926 -8.6926 -8.6833 -8.6833 -8.6084 -8.6084 -8.5869 -8.5869 -8.5046 -8.5046 -8.4882 -8.4882 -3.4652 -3.4652 -3.4648 -3.4648 2.2742 2.2742 2.2745 2.2745 2.9457 2.9457 2.9572 2.9572 3.0563 3.0563 3.0815 3.0815 3.4589 3.4589 3.4720 3.4720 3.5896 3.5896 3.6009 3.6009 3.7866 3.7866 3.7936 3.7936 4.9187 4.9187 4.9276 4.9276 5.1721 5.1721 5.1882 5.1882 7.6951 7.6951 7.6986 7.6986 8.4839 8.4839 8.4848 8.4848 9.2567 9.2567 9.2619 9.2619 9.9157 9.9162 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 = 0.0000-0.5205 0.0000 ( 7510 PWs) bands (ev): -25.2928 -25.2928 -25.2627 -25.2627 -25.2326 -25.2326 -25.2040 -25.2040 -9.0828 -9.0828 -9.0698 -9.0698 -9.0324 -9.0324 -8.9059 -8.9059 -8.8337 -8.8337 -8.8262 -8.8262 -8.7558 -8.7558 -8.7013 -8.7013 -8.6275 -8.6275 -8.5615 -8.5615 -8.5115 -8.5115 -8.5059 -8.5059 -3.7852 -3.7852 -3.1515 -3.1515 2.0643 2.0643 2.1542 2.1542 2.7014 2.7014 3.0437 3.0437 3.4082 3.4082 3.5629 3.5629 3.5705 3.5705 3.6218 3.6218 3.6867 3.6867 3.8008 3.8008 3.8679 3.8679 3.9982 3.9982 4.2387 4.2387 4.2550 4.2550 5.1513 5.1513 5.3369 5.3369 7.2255 7.2255 7.5298 7.5298 8.5356 8.5356 8.7217 8.7217 9.4157 9.4157 9.4541 9.4542 9.4877 9.4877 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 = 0.0000-0.5205 0.2655 ( 7480 PWs) bands (ev): -25.2858 -25.2858 -25.2612 -25.2612 -25.2344 -25.2344 -25.2107 -25.2107 -9.0928 -9.0928 -9.0750 -9.0750 -9.0327 -9.0327 -8.9577 -8.9577 -8.8274 -8.8274 -8.7933 -8.7933 -8.7423 -8.7423 -8.7134 -8.7134 -8.6107 -8.6107 -8.5727 -8.5727 -8.5160 -8.5160 -8.4875 -8.4875 -3.6833 -3.6833 -3.2269 -3.2269 2.0561 2.0561 2.2233 2.2233 2.7859 2.7859 3.1163 3.1163 3.2557 3.2557 3.2943 3.2943 3.3890 3.3890 3.5218 3.5218 3.6195 3.6195 3.7497 3.7497 3.8262 3.8262 3.9214 3.9214 4.5288 4.5288 4.7831 4.7831 5.0977 5.0977 5.3469 5.3469 7.4830 7.4830 7.6774 7.6774 8.0134 8.0134 8.6017 8.6017 9.1575 9.1575 9.4266 9.4266 9.6734 9.6734 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 = 0.0000-0.5205-0.5310 ( 7516 PWs) bands (ev): -25.2702 -25.2702 -25.2702 -25.2702 -25.2259 -25.2259 -25.2259 -25.2259 -9.0719 -9.0719 -9.0719 -9.0719 -9.0354 -9.0354 -9.0354 -9.0354 -8.8259 -8.8259 -8.8259 -8.8259 -8.6811 -8.6811 -8.6811 -8.6811 -8.5997 -8.5997 -8.5997 -8.5997 -8.5007 -8.5007 -8.5007 -8.5007 -3.4429 -3.4429 -3.4429 -3.4429 2.1903 2.1903 2.1903 2.1903 2.9696 2.9696 2.9696 2.9696 3.0682 3.0682 3.0682 3.0682 3.5020 3.5020 3.5020 3.5020 3.5933 3.5933 3.5933 3.5933 3.7847 3.7847 3.7847 3.7847 5.0633 5.0633 5.0633 5.0633 5.1719 5.1719 5.1719 5.1719 7.3956 7.3956 7.3956 7.3956 8.2067 8.2067 8.2067 8.2067 9.5686 9.5686 9.5686 9.5686 10.2270 10.2270 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 = 0.2500 0.0723-0.0000 ( 7498 PWs) bands (ev): -25.3032 -25.3032 -25.2491 -25.2491 -25.2319 -25.2319 -25.2079 -25.2079 -9.1056 -9.1056 -9.0681 -9.0681 -9.0388 -9.0388 -8.8690 -8.8690 -8.8373 -8.8373 -8.7901 -8.7901 -8.7606 -8.7606 -8.7215 -8.7215 -8.6438 -8.6438 -8.5569 -8.5569 -8.5108 -8.5108 -8.4992 -8.4992 -3.8609 -3.8609 -3.1134 -3.1134 2.0428 2.0428 2.1017 2.1017 2.7181 2.7181 2.9484 2.9484 3.4150 3.4150 3.5509 3.5509 3.6251 3.6251 3.6811 3.6811 3.7901 3.7901 3.8599 3.8599 3.9537 3.9537 4.0016 4.0016 4.2817 4.2817 4.3158 4.3158 5.1484 5.1484 5.4086 5.4086 6.9968 6.9968 7.4485 7.4485 7.7554 7.7554 8.5808 8.5808 8.7509 8.7509 9.5857 9.5857 9.8397 9.8397 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 = 0.2500 0.0723 0.2655 ( 7500 PWs) bands (ev): -25.2942 -25.2942 -25.2539 -25.2539 -25.2313 -25.2313 -25.2127 -25.2127 -9.0973 -9.0973 -9.0768 -9.0768 -9.0371 -9.0371 -8.9241 -8.9241 -8.8443 -8.8443 -8.8005 -8.8005 -8.7546 -8.7546 -8.6793 -8.6793 -8.6154 -8.6154 -8.5796 -8.5796 -8.5134 -8.5134 -8.4889 -8.4889 -3.7418 -3.7418 -3.2098 -3.2098 2.0797 2.0797 2.2293 2.2293 2.8014 2.8014 3.0631 3.0631 3.2425 3.2425 3.3525 3.3525 3.3973 3.3973 3.5322 3.5322 3.6212 3.6212 3.7668 3.7668 3.8559 3.8559 3.9518 3.9518 4.5507 4.5507 4.7175 4.7175 5.0455 5.0455 5.4117 5.4117 7.5350 7.5350 7.7967 7.7967 7.8450 7.8450 8.3008 8.3008 8.9497 8.9497 9.6400 9.6400 9.8838 9.8838 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 = 0.2500 0.0723-0.5310 ( 7508 PWs) bands (ev): -25.2729 -25.2729 -25.2729 -25.2729 -25.2231 -25.2231 -25.2231 -25.2231 -9.0888 -9.0888 -9.0824 -9.0824 -9.0053 -9.0053 -9.0005 -9.0005 -8.8478 -8.8478 -8.8321 -8.8321 -8.6926 -8.6926 -8.6833 -8.6833 -8.6084 -8.6084 -8.5869 -8.5869 -8.5046 -8.5046 -8.4882 -8.4882 -3.4652 -3.4652 -3.4648 -3.4648 2.2742 2.2742 2.2745 2.2745 2.9457 2.9457 2.9572 2.9572 3.0563 3.0563 3.0815 3.0815 3.4589 3.4589 3.4720 3.4720 3.5896 3.5896 3.6009 3.6009 3.7866 3.7866 3.7936 3.7936 4.9187 4.9187 4.9276 4.9276 5.1721 5.1721 5.1882 5.1882 7.6951 7.6951 7.6986 7.6986 8.4839 8.4839 8.4848 8.4848 9.2567 9.2567 9.2619 9.2620 9.9157 9.9174 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 = 0.2500 0.3325-0.0000 ( 7505 PWs) bands (ev): -25.2951 -25.2951 -25.2502 -25.2502 -25.2454 -25.2454 -25.2015 -25.2015 -9.0860 -9.0860 -9.0690 -9.0690 -9.0472 -9.0472 -8.8790 -8.8790 -8.8458 -8.8458 -8.8266 -8.8266 -8.7538 -8.7538 -8.7056 -8.7056 -8.6219 -8.6219 -8.5735 -8.5735 -8.5159 -8.5159 -8.4875 -8.4875 -3.7940 -3.7940 -3.1509 -3.1509 2.0638 2.0638 2.1550 2.1550 2.7179 2.7179 3.0292 3.0292 3.3993 3.3993 3.5266 3.5266 3.6045 3.6045 3.6806 3.6806 3.7846 3.7846 3.8158 3.8158 3.8866 3.8866 3.9981 3.9981 4.0360 4.0360 4.2531 4.2531 5.1524 5.1524 5.3942 5.3942 7.1926 7.1926 7.7162 7.7162 8.4498 8.4498 8.5855 8.5855 9.4313 9.4313 9.5582 9.5582 9.5869 9.5869 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 = 0.2500 0.3325 0.2655 ( 7496 PWs) bands (ev): -25.2878 -25.2878 -25.2526 -25.2526 -25.2430 -25.2430 -25.2086 -25.2086 -9.1141 -9.1141 -9.0755 -9.0755 -9.0161 -9.0161 -8.9491 -8.9491 -8.8397 -8.8397 -8.7831 -8.7831 -8.7635 -8.7635 -8.6847 -8.6847 -8.6267 -8.6267 -8.5755 -8.5755 -8.5113 -8.5113 -8.4801 -8.4801 -3.6907 -3.6907 -3.2281 -3.2281 2.0570 2.0570 2.2315 2.2315 2.8057 2.8057 3.1147 3.1147 3.2467 3.2467 3.3314 3.3314 3.3570 3.3570 3.5301 3.5301 3.6068 3.6068 3.7575 3.7575 3.8435 3.8435 3.9257 3.9257 4.4607 4.4607 4.7813 4.7813 5.0975 5.0975 5.3801 5.3801 7.7011 7.7011 7.9594 7.9594 8.0045 8.0045 8.3551 8.3551 8.6066 8.6066 9.4614 9.4614 9.6610 9.6610 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 = 0.2500 0.3325-0.5310 ( 7492 PWs) bands (ev): -25.2702 -25.2702 -25.2702 -25.2702 -25.2258 -25.2258 -25.2258 -25.2258 -9.0952 -9.0952 -9.0952 -9.0952 -9.0098 -9.0098 -9.0098 -9.0098 -8.8282 -8.8282 -8.8282 -8.8282 -8.6835 -8.6835 -8.6835 -8.6835 -8.6010 -8.6010 -8.6010 -8.6010 -8.4958 -8.4958 -8.4958 -8.4958 -3.4473 -3.4473 -3.4473 -3.4473 2.2012 2.2012 2.2012 2.2012 2.9751 2.9751 2.9751 2.9751 3.0658 3.0658 3.0658 3.0658 3.4904 3.4904 3.4904 3.4904 3.5994 3.5994 3.5994 3.5994 3.7876 3.7876 3.7876 3.7876 5.0455 5.0455 5.0455 5.0455 5.1699 5.1699 5.1699 5.1699 7.6545 7.6545 7.6545 7.6545 8.1273 8.1273 8.1273 8.1273 9.1971 9.1971 9.1971 9.1971 10.1647 10.1647 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 = 0.2500-0.4482 0.0000 ( 7485 PWs) bands (ev): -25.2857 -25.2857 -25.2624 -25.2624 -25.2443 -25.2443 -25.1997 -25.1997 -9.0966 -9.0966 -9.0545 -9.0545 -9.0298 -9.0298 -8.9233 -8.9233 -8.8643 -8.8643 -8.8138 -8.8138 -8.7306 -8.7306 -8.6806 -8.6806 -8.6735 -8.6735 -8.5512 -8.5512 -8.5159 -8.5159 -8.4862 -8.4862 -3.7755 -3.7755 -3.1281 -3.1281 2.0282 2.0282 2.0872 2.0872 2.7259 2.7259 3.0333 3.0333 3.3999 3.3999 3.5473 3.5473 3.5958 3.5958 3.6615 3.6615 3.6958 3.6958 3.7822 3.7822 3.8547 3.8547 3.9965 3.9965 4.1758 4.1758 4.3385 4.3385 5.1110 5.1110 5.4860 5.4860 7.2483 7.2483 7.9916 7.9916 8.5811 8.5811 8.6677 8.6677 8.6737 8.6737 9.0048 9.0048 9.4564 9.4564 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 = 0.2500-0.4482 0.2655 ( 7490 PWs) bands (ev): -25.2799 -25.2799 -25.2606 -25.2606 -25.2433 -25.2433 -25.2084 -25.2084 -9.0994 -9.0994 -9.0716 -9.0716 -9.0351 -9.0351 -8.9853 -8.9853 -8.8444 -8.8444 -8.7595 -8.7595 -8.7322 -8.7322 -8.6966 -8.6966 -8.6353 -8.6353 -8.5690 -8.5690 -8.5105 -8.5105 -8.4877 -8.4877 -3.6748 -3.6748 -3.2125 -3.2125 2.0607 2.0607 2.2532 2.2532 2.8041 2.8041 3.1166 3.1166 3.2403 3.2403 3.3293 3.3293 3.4073 3.4073 3.5373 3.5373 3.6152 3.6152 3.7492 3.7492 3.8474 3.8474 3.9584 3.9584 4.2860 4.2860 4.6420 4.6420 5.0534 5.0534 5.4059 5.4059 7.8708 7.8708 7.9333 7.9333 8.1122 8.1122 8.2671 8.2671 9.1067 9.1067 9.5596 9.5596 9.6716 9.6716 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 = 0.2500-0.4482-0.5310 ( 7488 PWs) bands (ev): -25.2678 -25.2678 -25.2678 -25.2678 -25.2282 -25.2282 -25.2282 -25.2282 -9.1086 -9.1086 -9.0959 -9.0959 -9.0271 -9.0271 -9.0103 -9.0103 -8.8201 -8.8201 -8.8079 -8.8079 -8.6857 -8.6857 -8.6616 -8.6616 -8.6126 -8.6126 -8.6085 -8.6085 -8.5034 -8.5034 -8.4915 -8.4915 -3.4361 -3.4361 -3.4357 -3.4357 2.3058 2.3058 2.3070 2.3070 2.9335 2.9335 2.9475 2.9475 3.0378 3.0378 3.0642 3.0642 3.5156 3.5156 3.5246 3.5246 3.5915 3.5915 3.6279 3.6279 3.7782 3.7782 3.7894 3.7894 4.8215 4.8215 4.8310 4.8310 5.0124 5.0124 5.0294 5.0294 7.7931 7.7931 7.7940 7.7940 8.4614 8.4614 8.4647 8.4647 9.3974 9.3974 9.4002 9.4002 10.2688 10.2696 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 = 0.2500-0.1880 0.0000 ( 7480 PWs) bands (ev): -25.2978 -25.2978 -25.2523 -25.2523 -25.2376 -25.2376 -25.2045 -25.2045 -9.1104 -9.1104 -9.0566 -9.0566 -9.0301 -9.0301 -8.9030 -8.9030 -8.8637 -8.8637 -8.7656 -8.7656 -8.7325 -8.7325 -8.7085 -8.7085 -8.6901 -8.6901 -8.5404 -8.5404 -8.5127 -8.5127 -8.4967 -8.4967 -3.8426 -3.8426 -3.0905 -3.0905 1.9823 1.9823 2.0641 2.0641 2.7355 2.7355 2.9452 2.9452 3.4177 3.4177 3.5456 3.5456 3.6171 3.6171 3.6812 3.6812 3.7869 3.7869 3.8336 3.8336 3.8787 3.8787 4.0038 4.0038 4.3395 4.3395 4.4088 4.4088 5.1002 5.1002 5.4877 5.4877 7.1059 7.1059 7.6886 7.6886 7.9549 7.9549 8.3325 8.3325 8.6253 8.6253 9.1114 9.1114 9.6166 9.6166 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 = 0.2500-0.1880 0.2655 ( 7497 PWs) bands (ev): -25.2893 -25.2893 -25.2567 -25.2567 -25.2346 -25.2346 -25.2116 -25.2116 -9.0810 -9.0810 -9.0693 -9.0693 -9.0607 -9.0607 -8.9634 -8.9634 -8.8519 -8.8519 -8.7629 -8.7629 -8.7416 -8.7416 -8.6687 -8.6687 -8.6433 -8.6433 -8.5638 -8.5638 -8.5136 -8.5136 -8.4985 -8.4985 -3.7260 -3.7260 -3.1941 -3.1941 2.1342 2.1342 2.1893 2.1893 2.8113 2.8113 3.0560 3.0560 3.2581 3.2581 3.3706 3.3706 3.4156 3.4156 3.5385 3.5385 3.6210 3.6210 3.7668 3.7668 3.8666 3.8666 4.0460 4.0460 4.2688 4.2688 4.6357 4.6357 4.9231 4.9231 5.4502 5.4502 7.8238 7.8238 7.9940 7.9940 8.2435 8.2435 8.3655 8.3655 8.4807 8.4807 9.1442 9.1442 10.2209 10.2210 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 = 0.2500-0.1880-0.5310 ( 7474 PWs) bands (ev): -25.2708 -25.2708 -25.2708 -25.2708 -25.2252 -25.2252 -25.2252 -25.2252 -9.1045 -9.1045 -9.0853 -9.0853 -9.0208 -9.0208 -8.9982 -8.9982 -8.8378 -8.8378 -8.8091 -8.8091 -8.7016 -8.7016 -8.6684 -8.6684 -8.6148 -8.6148 -8.5860 -8.5860 -8.5149 -8.5149 -8.4853 -8.4853 -3.4541 -3.4541 -3.4532 -3.4532 2.4057 2.4057 2.4083 2.4083 2.8790 2.8790 2.8939 2.8939 3.0371 3.0371 3.0823 3.0823 3.4885 3.4885 3.5004 3.5004 3.5826 3.5826 3.6282 3.6282 3.7791 3.7791 3.7983 3.7983 4.6470 4.6470 4.6509 4.6509 5.0917 5.0917 5.1111 5.1111 8.0064 8.0064 8.0079 8.0079 8.5974 8.5974 8.6119 8.6119 9.4734 9.4734 9.4754 9.4754 9.9420 9.9420 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 =-0.5000-0.1446 0.0000 ( 7510 PWs) bands (ev): -25.2928 -25.2928 -25.2627 -25.2627 -25.2326 -25.2326 -25.2040 -25.2040 -9.0828 -9.0828 -9.0698 -9.0698 -9.0324 -9.0324 -8.9059 -8.9059 -8.8337 -8.8337 -8.8262 -8.8262 -8.7558 -8.7558 -8.7013 -8.7013 -8.6275 -8.6275 -8.5615 -8.5615 -8.5115 -8.5115 -8.5059 -8.5059 -3.7852 -3.7852 -3.1515 -3.1515 2.0643 2.0643 2.1542 2.1542 2.7014 2.7014 3.0437 3.0437 3.4082 3.4082 3.5629 3.5629 3.5705 3.5705 3.6218 3.6218 3.6867 3.6867 3.8008 3.8008 3.8679 3.8679 3.9982 3.9982 4.2387 4.2387 4.2550 4.2550 5.1513 5.1513 5.3369 5.3369 7.2255 7.2255 7.5298 7.5298 8.5356 8.5356 8.7217 8.7217 9.4157 9.4157 9.4541 9.4542 9.4877 9.4878 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 =-0.5000-0.1446 0.2655 ( 7480 PWs) bands (ev): -25.2858 -25.2858 -25.2611 -25.2611 -25.2344 -25.2344 -25.2107 -25.2107 -9.0928 -9.0928 -9.0751 -9.0751 -9.0327 -9.0327 -8.9577 -8.9577 -8.8274 -8.8274 -8.7933 -8.7933 -8.7423 -8.7423 -8.7134 -8.7134 -8.6107 -8.6107 -8.5727 -8.5727 -8.5160 -8.5160 -8.4875 -8.4875 -3.6833 -3.6833 -3.2269 -3.2269 2.0561 2.0561 2.2233 2.2233 2.7859 2.7859 3.1163 3.1163 3.2557 3.2557 3.2943 3.2943 3.3890 3.3890 3.5218 3.5218 3.6195 3.6195 3.7497 3.7497 3.8262 3.8262 3.9214 3.9214 4.5288 4.5288 4.7831 4.7831 5.0977 5.0977 5.3469 5.3469 7.4830 7.4830 7.6774 7.6774 8.0134 8.0134 8.6017 8.6017 9.1575 9.1575 9.4266 9.4266 9.6734 9.6734 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 =-0.5000-0.1446-0.5310 ( 7516 PWs) bands (ev): -25.2702 -25.2702 -25.2702 -25.2702 -25.2259 -25.2259 -25.2259 -25.2259 -9.0719 -9.0719 -9.0719 -9.0719 -9.0354 -9.0354 -9.0354 -9.0354 -8.8259 -8.8259 -8.8259 -8.8259 -8.6811 -8.6811 -8.6811 -8.6811 -8.5997 -8.5997 -8.5997 -8.5997 -8.5007 -8.5007 -8.5007 -8.5007 -3.4429 -3.4429 -3.4429 -3.4429 2.1903 2.1903 2.1903 2.1903 2.9696 2.9696 2.9696 2.9696 3.0682 3.0682 3.0682 3.0682 3.5020 3.5020 3.5020 3.5020 3.5933 3.5933 3.5933 3.5933 3.7847 3.7847 3.7847 3.7847 5.0633 5.0633 5.0633 5.0633 5.1719 5.1719 5.1719 5.1719 7.3956 7.3956 7.3956 7.3956 8.2067 8.2067 8.2067 8.2067 9.5686 9.5686 9.5686 9.5686 10.2270 10.2270 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 0.1157 0.0000 ( 7485 PWs) bands (ev): -25.2857 -25.2857 -25.2624 -25.2624 -25.2443 -25.2443 -25.1997 -25.1997 -9.0966 -9.0966 -9.0545 -9.0545 -9.0298 -9.0298 -8.9233 -8.9233 -8.8643 -8.8643 -8.8138 -8.8138 -8.7306 -8.7306 -8.6806 -8.6806 -8.6735 -8.6735 -8.5512 -8.5512 -8.5159 -8.5159 -8.4862 -8.4862 -3.7755 -3.7755 -3.1281 -3.1281 2.0282 2.0282 2.0872 2.0872 2.7259 2.7259 3.0333 3.0333 3.3999 3.3999 3.5473 3.5473 3.5958 3.5958 3.6615 3.6615 3.6958 3.6958 3.7822 3.7822 3.8547 3.8547 3.9965 3.9965 4.1758 4.1758 4.3385 4.3385 5.1110 5.1110 5.4860 5.4860 7.2483 7.2483 7.9916 7.9916 8.5811 8.5811 8.6677 8.6677 8.6737 8.6737 9.0048 9.0048 9.4564 9.4564 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 0.1157 0.2655 ( 7490 PWs) bands (ev): -25.2799 -25.2799 -25.2606 -25.2606 -25.2433 -25.2433 -25.2084 -25.2084 -9.0994 -9.0994 -9.0716 -9.0716 -9.0351 -9.0351 -8.9853 -8.9853 -8.8444 -8.8444 -8.7595 -8.7595 -8.7322 -8.7322 -8.6966 -8.6966 -8.6353 -8.6353 -8.5690 -8.5690 -8.5105 -8.5105 -8.4877 -8.4877 -3.6748 -3.6748 -3.2125 -3.2125 2.0607 2.0607 2.2532 2.2532 2.8041 2.8041 3.1166 3.1166 3.2403 3.2403 3.3293 3.3293 3.4073 3.4073 3.5373 3.5373 3.6152 3.6152 3.7492 3.7492 3.8474 3.8474 3.9584 3.9584 4.2860 4.2860 4.6420 4.6420 5.0534 5.0534 5.4059 5.4059 7.8708 7.8708 7.9333 7.9333 8.1122 8.1122 8.2671 8.2671 9.1067 9.1067 9.5596 9.5596 9.6716 9.6716 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 0.1157-0.5310 ( 7488 PWs) bands (ev): -25.2678 -25.2678 -25.2678 -25.2678 -25.2282 -25.2282 -25.2282 -25.2282 -9.1086 -9.1086 -9.0959 -9.0959 -9.0271 -9.0271 -9.0103 -9.0103 -8.8201 -8.8201 -8.8079 -8.8079 -8.6857 -8.6857 -8.6616 -8.6616 -8.6126 -8.6126 -8.6085 -8.6085 -8.5034 -8.5034 -8.4915 -8.4915 -3.4361 -3.4361 -3.4357 -3.4357 2.3058 2.3058 2.3070 2.3070 2.9335 2.9335 2.9475 2.9475 3.0378 3.0378 3.0642 3.0642 3.5156 3.5156 3.5246 3.5246 3.5915 3.5915 3.6279 3.6279 3.7782 3.7782 3.7894 3.7894 4.8215 4.8215 4.8310 4.8310 5.0124 5.0124 5.0294 5.0294 7.7931 7.7931 7.7940 7.7940 8.4614 8.4614 8.4647 8.4647 9.3974 9.3974 9.4002 9.4002 10.2678 10.2689 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 =-0.5000-0.6651 0.0000 ( 7504 PWs) bands (ev): -25.2704 -25.2704 -25.2650 -25.2650 -25.2599 -25.2599 -25.1968 -25.1968 -9.1030 -9.1030 -9.0531 -9.0531 -9.0062 -9.0062 -8.9622 -8.9622 -8.8711 -8.8711 -8.8009 -8.8009 -8.7296 -8.7296 -8.7121 -8.7121 -8.6458 -8.6458 -8.5562 -8.5562 -8.5116 -8.5116 -8.4747 -8.4747 -3.7639 -3.7639 -3.1066 -3.1066 1.9834 1.9834 2.0433 2.0433 2.7599 2.7599 3.0592 3.0592 3.3819 3.3819 3.4203 3.4203 3.5664 3.5664 3.6201 3.6201 3.6865 3.6865 3.7803 3.7803 3.8643 3.8643 4.0009 4.0009 4.3671 4.3671 4.4336 4.4336 5.0607 5.0607 5.5954 5.5954 7.2689 7.2689 8.1752 8.1752 8.2991 8.2991 8.6474 8.6474 8.8176 8.8176 9.4411 9.4411 9.4643 9.4643 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 =-0.5000-0.6651 0.2655 ( 7468 PWs) bands (ev): -25.2688 -25.2688 -25.2614 -25.2614 -25.2550 -25.2550 -25.2068 -25.2068 -9.0956 -9.0956 -9.0656 -9.0656 -9.0463 -9.0463 -9.0167 -9.0167 -8.8494 -8.8494 -8.7414 -8.7414 -8.7105 -8.7105 -8.6895 -8.6895 -8.6488 -8.6488 -8.5760 -8.5760 -8.5045 -8.5045 -8.4873 -8.4873 -3.6649 -3.6649 -3.1990 -3.1990 2.1323 2.1323 2.1923 2.1923 2.8273 2.8273 3.1359 3.1359 3.2278 3.2278 3.3478 3.3478 3.4195 3.4195 3.5543 3.5543 3.6324 3.6324 3.7271 3.7271 3.8433 3.8433 4.0679 4.0679 4.1476 4.1476 4.4847 4.4847 4.9510 4.9510 5.4025 5.4025 7.9750 7.9750 8.3475 8.3475 8.4386 8.4386 8.5762 8.5762 8.6076 8.6076 9.6578 9.6579 9.7313 9.7313 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 =-0.5000-0.6651-0.5310 ( 7484 PWs) bands (ev): -25.2651 -25.2651 -25.2651 -25.2651 -25.2310 -25.2310 -25.2310 -25.2310 -9.1186 -9.1186 -9.1186 -9.1186 -9.0188 -9.0188 -9.0188 -9.0188 -8.7994 -8.7994 -8.7994 -8.7994 -8.6577 -8.6577 -8.6577 -8.6577 -8.6308 -8.6308 -8.6308 -8.6308 -8.4933 -8.4933 -8.4933 -8.4933 -3.4287 -3.4287 -3.4287 -3.4287 2.4366 2.4366 2.4366 2.4366 2.9070 2.9070 2.9070 2.9070 3.0274 3.0274 3.0274 3.0274 3.5356 3.5356 3.5356 3.5356 3.6409 3.6409 3.6409 3.6409 3.7837 3.7837 3.7837 3.7837 4.6899 4.6899 4.6899 4.6899 4.7877 4.7877 4.7877 4.7877 8.2318 8.2318 8.2318 8.2318 8.8852 8.8852 8.8852 8.8852 9.3105 9.3105 9.3105 9.3105 9.9159 9.9159 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 5.9524 ev ! total energy = -508.85768540 Ry Harris-Foulkes estimate = -508.85768541 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -230.35475679 Ry hartree contribution = 157.57395952 Ry xc contribution = -143.04733869 Ry ewald contribution = -293.02954944 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2CuP.save init_run : 12.70s CPU 6.79s WALL ( 1 calls) electrons : 246.10s CPU 147.82s WALL ( 1 calls) Called by init_run: wfcinit : 11.31s CPU 6.02s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 204.45s CPU 125.66s WALL ( 10 calls) sum_band : 37.11s CPU 19.79s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.10s CPU 0.06s WALL ( 10 calls) newd : 4.52s CPU 2.33s WALL ( 10 calls) mix_rho : 0.15s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.23s WALL ( 630 calls) cegterg : 198.84s CPU 122.79s WALL ( 300 calls) Called by sum_band: sum_band:bec : 8.96s CPU 4.56s WALL ( 300 calls) addusdens : 1.26s CPU 0.76s WALL ( 10 calls) Called by *egterg: h_psi : 132.71s CPU 76.01s WALL ( 1418 calls) s_psi : 10.66s CPU 5.90s WALL ( 1418 calls) g_psi : 0.08s CPU 0.06s WALL ( 1088 calls) cdiaghg : 49.68s CPU 36.41s WALL ( 1358 calls) cegterg:over : 6.55s CPU 4.23s WALL ( 1088 calls) cegterg:upda : 3.73s CPU 2.22s WALL ( 1088 calls) cegterg:last : 0.76s CPU 0.73s WALL ( 300 calls) cdiaghg:chol : 1.96s CPU 1.41s WALL ( 1358 calls) cdiaghg:inve : 1.20s CPU 0.95s WALL ( 1358 calls) cdiaghg:para : 3.05s CPU 2.22s WALL ( 2716 calls) Called by h_psi: h_psi:vloc : 112.70s CPU 64.87s WALL ( 1418 calls) h_psi:vnl : 19.89s CPU 11.06s WALL ( 1418 calls) add_vuspsi : 12.19s CPU 6.63s WALL ( 1418 calls) General routines calbec : 10.82s CPU 6.05s WALL ( 1718 calls) fft : 0.57s CPU 0.29s WALL ( 304 calls) ffts : 0.09s CPU 0.05s WALL ( 80 calls) fftw : 131.41s CPU 74.99s WALL ( 316596 calls) interpolate : 0.19s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 90.82s CPU 51.98s WALL ( 316980 calls) PWSCF : 4m28.52s CPU 3m 2.24s WALL This run was terminated on: 5:29: 7 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=