Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:55 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 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 82 54 15 3268 1744 271 Max 83 55 16 3273 1773 278 Sum 2987 1979 567 117769 63431 9887 bravais-lattice index = 14 lattice parameter (alat) = 11.8600 a.u. unit-cell volume = 1505.4673 (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)= 11.859969 celldm(2)= 1.000000 celldm(3)= 0.938492 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.274489 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.274489 0.961590 0.000000 ) a(3) = ( 0.000000 0.000000 0.938492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.285453 -0.000000 ) b(2) = ( 0.000000 1.039944 -0.000000 ) b(3) = ( 0.000000 0.000000 1.065539 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.4692460 ) 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 ) ( 0.4692460 ) 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 0.2663848), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5327696), wk = 0.0156250 k( 4) = ( 0.0000000 0.2599860 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2599860 0.2663848), wk = 0.0625000 k( 6) = ( 0.0000000 0.2599860 -0.5327696), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5199720 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5199720 0.2663848), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5199720 -0.5327696), wk = 0.0156250 k( 10) = ( 0.2500000 0.0713632 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0713632 0.2663848), wk = 0.0625000 k( 12) = ( 0.2500000 0.0713632 -0.5327696), wk = 0.0312500 k( 13) = ( 0.2500000 0.3313492 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3313492 0.2663848), wk = 0.0625000 k( 15) = ( 0.2500000 0.3313492 -0.5327696), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4486087 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4486087 0.2663848), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4486087 -0.5327696), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1886228 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1886228 0.2663848), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1886228 -0.5327696), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1427265 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1427265 0.2663848), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1427265 -0.5327696), wk = 0.0156250 k( 25) = ( -0.5000000 0.1172595 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1172595 0.2663848), wk = 0.0625000 k( 27) = ( -0.5000000 0.1172595 -0.5327696), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6626984 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6626984 0.2663848), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6626984 -0.5327696), 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: 117769 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 63431 G-vectors FFT dimensions: ( 54, 54, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 452, 82) NL pseudopotentials 0.80 Mb ( 226, 232) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3271) G-vector shells 0.01 Mb ( 1655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.26 Mb ( 452, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.92375, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 67.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 3.0 total cpu time spent up to now is 23.7 secs total energy = -521.54149704 Ry Harris-Foulkes estimate = -521.80366661 Ry estimated scf accuracy < 0.37921951 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 5.2 total cpu time spent up to now is 35.0 secs total energy = -521.63328336 Ry Harris-Foulkes estimate = -521.75052939 Ry estimated scf accuracy < 0.21858813 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 3.2 total cpu time spent up to now is 44.4 secs total energy = -521.67435099 Ry Harris-Foulkes estimate = -521.69069573 Ry estimated scf accuracy < 0.04060013 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 4.1 total cpu time spent up to now is 54.0 secs total energy = -521.68388695 Ry Harris-Foulkes estimate = -521.68767562 Ry estimated scf accuracy < 0.01414193 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.2 total cpu time spent up to now is 62.1 secs total energy = -521.68549427 Ry Harris-Foulkes estimate = -521.68558705 Ry estimated scf accuracy < 0.00022956 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.38E-07, avg # of iterations = 5.9 total cpu time spent up to now is 73.6 secs total energy = -521.68556508 Ry Harris-Foulkes estimate = -521.68557526 Ry estimated scf accuracy < 0.00002515 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.1 total cpu time spent up to now is 82.0 secs total energy = -521.68557116 Ry Harris-Foulkes estimate = -521.68557069 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 3.0 total cpu time spent up to now is 92.5 secs total energy = -521.68557139 Ry Harris-Foulkes estimate = -521.68557143 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 100.5 secs total energy = -521.68557142 Ry Harris-Foulkes estimate = -521.68557141 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 2.5 total cpu time spent up to now is 109.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7935 PWs) bands (ev): -25.5523 -25.5523 -25.4962 -25.4962 -25.4814 -25.4814 -25.4783 -25.4783 -9.3394 -9.3394 -9.3010 -9.3010 -9.2799 -9.2799 -9.0940 -9.0940 -9.0656 -9.0656 -9.0247 -9.0247 -9.0119 -9.0119 -8.9666 -8.9666 -8.9388 -8.9388 -8.8235 -8.8235 -8.7913 -8.7913 -8.7707 -8.7707 -4.5970 -4.5970 -3.9355 -3.9355 1.8242 1.8242 2.0607 2.0607 2.6512 2.6512 2.7798 2.7798 3.2646 3.2646 3.4015 3.4015 3.4410 3.4410 3.4894 3.4894 3.6066 3.6066 3.6758 3.6758 3.8145 3.8145 4.0804 4.0804 4.2471 4.2471 4.3020 4.3020 4.8612 4.8612 5.2244 5.2244 6.4484 6.4484 6.4554 6.4554 7.0593 7.0593 8.0765 8.0765 8.4323 8.4323 9.3630 9.3630 9.9732 10.1721 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 0.2664 ( 7934 PWs) bands (ev): -25.5441 -25.5441 -25.5044 -25.5044 -25.4810 -25.4810 -25.4787 -25.4787 -9.3224 -9.3224 -9.3099 -9.3099 -9.2786 -9.2786 -9.1217 -9.1217 -9.0999 -9.0999 -9.0627 -9.0627 -9.0095 -9.0095 -8.9091 -8.9091 -8.8848 -8.8848 -8.8613 -8.8613 -8.7886 -8.7886 -8.7714 -8.7714 -4.4857 -4.4857 -4.0187 -4.0187 1.9837 1.9837 2.1145 2.1145 2.7299 2.7299 2.8827 2.8827 3.1173 3.1173 3.2229 3.2229 3.2742 3.2742 3.3809 3.3809 3.4644 3.4644 3.6066 3.6066 3.7016 3.7016 3.8498 3.8498 4.3027 4.3027 4.5118 4.5118 4.7042 4.7042 5.1964 5.1964 7.1744 7.1744 7.2819 7.2819 7.3094 7.3094 8.1390 8.1390 8.6009 8.6009 9.3697 9.3698 9.4644 9.4644 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 0.0000-0.5328 ( 7916 PWs) bands (ev): -25.5243 -25.5243 -25.5243 -25.5243 -25.4798 -25.4798 -25.4798 -25.4798 -9.3212 -9.3212 -9.3212 -9.3212 -9.2126 -9.2126 -9.2126 -9.2126 -9.0951 -9.0951 -9.0951 -9.0951 -8.9461 -8.9461 -8.9461 -8.9461 -8.8699 -8.8699 -8.8699 -8.8699 -8.7711 -8.7711 -8.7711 -8.7711 -4.2383 -4.2383 -4.2383 -4.2383 2.2202 2.2202 2.2202 2.2202 2.8054 2.8054 2.8054 2.8054 2.9744 2.9744 2.9744 2.9744 3.2658 3.2658 3.2658 3.2658 3.4316 3.4316 3.4316 3.4316 3.6262 3.6262 3.6262 3.6262 4.5120 4.5120 4.5120 4.5120 4.9726 4.9726 4.9726 4.9726 7.7483 7.7483 7.7483 7.7483 8.0689 8.0689 8.0689 8.0689 9.0141 9.0141 9.0141 9.0141 9.4764 9.4764 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 0.2600-0.0000 ( 7928 PWs) bands (ev): -25.5466 -25.5466 -25.5037 -25.5037 -25.4877 -25.4877 -25.4701 -25.4701 -9.3276 -9.3276 -9.3010 -9.3010 -9.2733 -9.2733 -9.1256 -9.1256 -9.0751 -9.0751 -9.0308 -9.0308 -9.0044 -9.0044 -8.9769 -8.9769 -8.9053 -8.9053 -8.8299 -8.8299 -8.7920 -8.7920 -8.7776 -8.7776 -4.5324 -4.5324 -3.9651 -3.9651 1.8921 1.8921 2.0637 2.0637 2.6390 2.6390 2.8185 2.8185 3.2561 3.2561 3.3913 3.3913 3.4372 3.4372 3.4848 3.4848 3.6011 3.6011 3.6762 3.6762 3.7708 3.7708 3.8207 3.8207 4.1057 4.1057 4.2124 4.2124 4.8788 4.8788 5.1059 5.1059 6.7181 6.7181 7.0867 7.0867 7.3644 7.3644 8.3563 8.3563 8.4400 8.4400 9.1980 9.1980 9.5470 9.5470 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 0.2600 0.2664 ( 7927 PWs) bands (ev): -25.5394 -25.5394 -25.5075 -25.5075 -25.4875 -25.4875 -25.4738 -25.4738 -9.3229 -9.3229 -9.3084 -9.3084 -9.2709 -9.2709 -9.1679 -9.1679 -9.0805 -9.0805 -9.0428 -9.0428 -9.0045 -9.0045 -8.9383 -8.9383 -8.8808 -8.8808 -8.8509 -8.8509 -8.7923 -8.7923 -8.7698 -8.7698 -4.4353 -4.4353 -4.0320 -4.0320 1.9615 1.9615 2.0989 2.0989 2.7161 2.7161 2.9229 2.9229 3.0745 3.0745 3.2125 3.2125 3.2603 3.2603 3.3784 3.3784 3.4580 3.4580 3.5972 3.5972 3.6809 3.6809 3.7801 3.7801 4.3307 4.3307 4.5068 4.5068 4.8155 4.8155 5.1369 5.1369 7.1951 7.1951 7.4216 7.4216 7.5272 7.5272 7.9987 7.9987 8.6584 8.6584 9.2291 9.2291 9.5552 9.5552 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 0.2600-0.5328 ( 7910 PWs) bands (ev): -25.5223 -25.5223 -25.5223 -25.5223 -25.4817 -25.4817 -25.4817 -25.4817 -9.3182 -9.3182 -9.3122 -9.3122 -9.2423 -9.2423 -9.2361 -9.2361 -9.0813 -9.0813 -9.0692 -9.0692 -8.9499 -8.9499 -8.9442 -8.9442 -8.8783 -8.8783 -8.8562 -8.8562 -8.7838 -8.7838 -8.7685 -8.7685 -4.2191 -4.2191 -4.2186 -4.2186 2.1002 2.1002 2.1006 2.1006 2.8329 2.8329 2.8472 2.8472 2.9660 2.9660 2.9931 2.9931 3.2959 3.2959 3.3122 3.3122 3.4266 3.4266 3.4362 3.4362 3.6199 3.6199 3.6259 3.6259 4.6408 4.6408 4.6827 4.6827 4.9320 4.9320 4.9897 4.9897 7.3565 7.3565 7.3640 7.3640 8.1016 8.1016 8.1098 8.1098 8.9188 8.9188 8.9328 8.9328 9.6244 9.6246 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 = 0.0000-0.5200 0.0000 ( 7910 PWs) bands (ev): -25.5378 -25.5378 -25.5152 -25.5152 -25.4883 -25.4883 -25.4668 -25.4668 -9.3117 -9.3117 -9.3045 -9.3045 -9.2609 -9.2609 -9.1601 -9.1601 -9.0688 -9.0688 -9.0620 -9.0620 -9.0007 -9.0007 -8.9608 -8.9608 -8.8904 -8.8904 -8.8350 -8.8350 -8.7925 -8.7925 -8.7840 -8.7840 -4.4593 -4.4593 -4.0034 -4.0034 1.9655 1.9655 2.0666 2.0666 2.6218 2.6218 2.9136 2.9136 3.2508 3.2508 3.3855 3.3855 3.4019 3.4019 3.4403 3.4403 3.4926 3.4926 3.6054 3.6054 3.6787 3.6787 3.8152 3.8152 4.0286 4.0286 4.1366 4.1366 4.8884 4.8884 5.0335 5.0335 6.9511 6.9511 7.2201 7.2201 8.2998 8.2998 8.3980 8.3980 9.1203 9.1203 9.1475 9.1475 9.1647 9.1647 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 = 0.0000-0.5200 0.2664 ( 7930 PWs) bands (ev): -25.5324 -25.5324 -25.5138 -25.5138 -25.4898 -25.4898 -25.4721 -25.4721 -9.3211 -9.3211 -9.3042 -9.3042 -9.2660 -9.2660 -9.2013 -9.2013 -9.0665 -9.0665 -9.0325 -9.0325 -8.9932 -8.9932 -8.9685 -8.9685 -8.8780 -8.8780 -8.8465 -8.8465 -8.7938 -8.7938 -8.7688 -8.7688 -4.3795 -4.3795 -4.0510 -4.0510 1.9880 1.9880 2.0223 2.0223 2.6998 2.6998 2.9898 2.9898 3.0732 3.0732 3.1653 3.1653 3.2502 3.2502 3.3691 3.3691 3.4549 3.4549 3.5797 3.5797 3.6535 3.6535 3.7505 3.7505 4.3222 4.3222 4.5692 4.5692 4.8570 4.8570 5.0659 5.0659 7.1599 7.1599 7.4020 7.4020 7.7212 7.7212 8.2200 8.2200 8.7430 8.7430 9.1461 9.1461 9.3806 9.3806 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 = 0.0000-0.5200-0.5328 ( 7936 PWs) bands (ev): -25.5202 -25.5202 -25.5202 -25.5202 -25.4838 -25.4838 -25.4838 -25.4838 -9.3036 -9.3036 -9.3036 -9.3036 -9.2672 -9.2672 -9.2672 -9.2672 -9.0616 -9.0616 -9.0616 -9.0616 -8.9441 -8.9441 -8.9441 -8.9441 -8.8686 -8.8686 -8.8686 -8.8686 -8.7793 -8.7793 -8.7793 -8.7793 -4.1995 -4.1995 -4.1995 -4.1995 2.0046 2.0046 2.0046 2.0046 2.8612 2.8612 2.8612 2.8612 2.9819 2.9819 2.9819 2.9819 3.3394 3.3394 3.3394 3.3394 3.4294 3.4294 3.4294 3.4294 3.6179 3.6179 3.6179 3.6179 4.8078 4.8078 4.8078 4.8078 4.9770 4.9770 4.9770 4.9770 7.0572 7.0572 7.0572 7.0572 7.8090 7.8090 7.8090 7.8090 9.2710 9.2710 9.2710 9.2710 9.9014 9.9014 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 0.0714-0.0000 ( 7928 PWs) bands (ev): -25.5466 -25.5466 -25.5037 -25.5037 -25.4877 -25.4877 -25.4701 -25.4701 -9.3276 -9.3276 -9.3010 -9.3010 -9.2733 -9.2733 -9.1256 -9.1256 -9.0751 -9.0751 -9.0308 -9.0308 -9.0044 -9.0044 -8.9769 -8.9769 -8.9053 -8.9053 -8.8299 -8.8299 -8.7920 -8.7920 -8.7776 -8.7776 -4.5324 -4.5324 -3.9651 -3.9651 1.8921 1.8921 2.0637 2.0637 2.6390 2.6390 2.8185 2.8185 3.2561 3.2561 3.3913 3.3913 3.4372 3.4372 3.4848 3.4848 3.6011 3.6011 3.6762 3.6762 3.7708 3.7708 3.8207 3.8207 4.1057 4.1057 4.2124 4.2124 4.8788 4.8788 5.1059 5.1059 6.7181 6.7181 7.0867 7.0867 7.3644 7.3644 8.3563 8.3563 8.4400 8.4400 9.1980 9.1980 9.5470 9.5470 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 0.0714 0.2664 ( 7927 PWs) bands (ev): -25.5394 -25.5394 -25.5075 -25.5075 -25.4875 -25.4875 -25.4738 -25.4738 -9.3229 -9.3229 -9.3084 -9.3084 -9.2709 -9.2709 -9.1679 -9.1679 -9.0805 -9.0805 -9.0428 -9.0428 -9.0045 -9.0045 -8.9383 -8.9383 -8.8808 -8.8808 -8.8509 -8.8509 -8.7923 -8.7923 -8.7698 -8.7698 -4.4353 -4.4353 -4.0320 -4.0320 1.9615 1.9615 2.0989 2.0989 2.7161 2.7161 2.9229 2.9229 3.0745 3.0745 3.2125 3.2125 3.2603 3.2603 3.3784 3.3784 3.4580 3.4580 3.5972 3.5972 3.6809 3.6809 3.7801 3.7801 4.3307 4.3307 4.5068 4.5068 4.8155 4.8155 5.1369 5.1369 7.1951 7.1951 7.4216 7.4216 7.5272 7.5272 7.9987 7.9987 8.6584 8.6584 9.2291 9.2291 9.5552 9.5552 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 0.0714-0.5328 ( 7910 PWs) bands (ev): -25.5223 -25.5223 -25.5223 -25.5223 -25.4817 -25.4817 -25.4817 -25.4817 -9.3182 -9.3182 -9.3122 -9.3122 -9.2423 -9.2423 -9.2361 -9.2361 -9.0813 -9.0813 -9.0692 -9.0692 -8.9499 -8.9499 -8.9442 -8.9442 -8.8783 -8.8783 -8.8562 -8.8562 -8.7838 -8.7838 -8.7685 -8.7685 -4.2191 -4.2191 -4.2186 -4.2186 2.1002 2.1002 2.1006 2.1006 2.8329 2.8329 2.8472 2.8472 2.9660 2.9660 2.9931 2.9931 3.2959 3.2959 3.3122 3.3122 3.4266 3.4266 3.4362 3.4362 3.6199 3.6199 3.6259 3.6259 4.6408 4.6408 4.6827 4.6827 4.9320 4.9320 4.9897 4.9897 7.3565 7.3565 7.3640 7.3640 8.1016 8.1016 8.1098 8.1098 8.9188 8.9188 8.9328 8.9328 9.6244 9.6247 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 0.3313-0.0000 ( 7911 PWs) bands (ev): -25.5402 -25.5402 -25.5033 -25.5033 -25.5003 -25.5003 -25.4643 -25.4643 -9.3175 -9.3175 -9.2982 -9.2982 -9.2781 -9.2781 -9.1390 -9.1390 -9.0799 -9.0799 -9.0602 -9.0602 -8.9990 -8.9990 -8.9623 -8.9623 -8.8860 -8.8860 -8.8449 -8.8449 -8.7955 -8.7955 -8.7685 -8.7685 -4.4676 -4.4676 -4.0017 -4.0017 1.9675 1.9675 2.0661 2.0661 2.6378 2.6378 2.8971 2.8971 3.2429 3.2429 3.3571 3.3571 3.4306 3.4306 3.4786 3.4786 3.5964 3.5964 3.6295 3.6295 3.6888 3.6888 3.8092 3.8092 3.8623 3.8623 4.0982 4.0982 4.8910 4.8910 5.1101 5.1101 6.8938 6.8938 7.4476 7.4476 8.0439 8.0439 8.3345 8.3345 9.1302 9.1302 9.2605 9.2605 9.4046 9.4046 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 0.3313 0.2664 ( 7916 PWs) bands (ev): -25.5343 -25.5343 -25.5062 -25.5062 -25.4976 -25.4976 -25.4700 -25.4700 -9.3373 -9.3373 -9.3082 -9.3082 -9.2525 -9.2525 -9.1933 -9.1933 -9.0753 -9.0753 -9.0231 -9.0231 -9.0121 -9.0121 -8.9439 -8.9439 -8.8930 -8.8930 -8.8474 -8.8474 -8.7896 -8.7896 -8.7623 -8.7623 -4.3862 -4.3862 -4.0510 -4.0510 1.9743 1.9743 2.0488 2.0488 2.7200 2.7200 2.9868 2.9868 3.0619 3.0619 3.1939 3.1939 3.2249 3.2249 3.3770 3.3770 3.4449 3.4449 3.5878 3.5878 3.6677 3.6677 3.7546 3.7546 4.2421 4.2421 4.5635 4.5635 4.8583 4.8583 5.1094 5.1094 7.4455 7.4455 7.6821 7.6821 7.7102 7.7102 7.9281 7.9281 8.2264 8.2264 9.1181 9.1181 9.3595 9.3595 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 0.3313-0.5328 ( 7912 PWs) bands (ev): -25.5203 -25.5203 -25.5203 -25.5203 -25.4838 -25.4838 -25.4838 -25.4838 -9.3231 -9.3231 -9.3231 -9.3231 -9.2471 -9.2471 -9.2471 -9.2471 -9.0620 -9.0620 -9.0620 -9.0620 -8.9462 -8.9462 -8.9462 -8.9462 -8.8700 -8.8700 -8.8700 -8.8700 -8.7749 -8.7749 -8.7749 -8.7749 -4.2030 -4.2030 -4.2030 -4.2030 2.0161 2.0161 2.0161 2.0161 2.8654 2.8654 2.8654 2.8654 2.9790 2.9790 2.9790 2.9790 3.3304 3.3304 3.3304 3.3304 3.4338 3.4338 3.4338 3.4338 3.6201 3.6201 3.6201 3.6201 4.7849 4.7849 4.7849 4.7849 4.9688 4.9688 4.9688 4.9688 7.3737 7.3737 7.3737 7.3737 7.6915 7.6915 7.6915 7.6915 8.8811 8.8811 8.8811 8.8811 9.8449 9.8449 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 = 0.2500-0.4486 0.0000 ( 7915 PWs) bands (ev): -25.5320 -25.5320 -25.5148 -25.5148 -25.4985 -25.4985 -25.4628 -25.4628 -9.3255 -9.3255 -9.2870 -9.2870 -9.2612 -9.2612 -9.1781 -9.1781 -9.0958 -9.0958 -9.0453 -9.0453 -8.9805 -8.9805 -8.9437 -8.9437 -8.9321 -8.9321 -8.8252 -8.8252 -8.7946 -8.7946 -8.7688 -8.7688 -4.4523 -4.4523 -3.9800 -3.9800 1.8760 1.8760 2.0363 2.0363 2.6467 2.6467 2.8973 2.8973 3.2394 3.2394 3.3762 3.3762 3.4153 3.4153 3.4611 3.4611 3.5187 3.5187 3.5908 3.5908 3.6752 3.6752 3.8149 3.8149 3.9997 3.9997 4.2050 4.2050 4.8517 4.8517 5.2082 5.2082 6.9478 6.9478 7.6886 7.6886 8.2219 8.2219 8.3009 8.3009 8.3380 8.3380 8.7629 8.7629 9.1358 9.1358 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 = 0.2500-0.4486 0.2664 ( 7938 PWs) bands (ev): -25.5275 -25.5275 -25.5134 -25.5134 -25.4974 -25.4974 -25.4698 -25.4698 -9.3264 -9.3264 -9.3036 -9.3036 -9.2666 -9.2666 -9.2240 -9.2240 -9.0782 -9.0782 -9.0072 -9.0072 -8.9843 -8.9843 -8.9546 -8.9546 -8.9016 -8.9016 -8.8416 -8.8416 -8.7888 -8.7888 -8.7688 -8.7688 -4.3729 -4.3729 -4.0351 -4.0351 1.9334 1.9334 2.1270 2.1270 2.7183 2.7183 2.9837 2.9837 3.0750 3.0750 3.1749 3.1749 3.2692 3.2692 3.3770 3.3770 3.4470 3.4470 3.5780 3.5780 3.6688 3.6688 3.7820 3.7820 4.0642 4.0642 4.4067 4.4067 4.8199 4.8199 5.1446 5.1446 7.5361 7.5361 7.6839 7.6839 7.7716 7.7716 7.9470 7.9470 8.7928 8.7928 9.2793 9.2793 9.3664 9.3664 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 = 0.2500-0.4486-0.5328 ( 7962 PWs) bands (ev): -25.5184 -25.5184 -25.5184 -25.5184 -25.4857 -25.4857 -25.4857 -25.4857 -9.3343 -9.3343 -9.3215 -9.3215 -9.2638 -9.2638 -9.2468 -9.2468 -9.0572 -9.0572 -9.0446 -9.0446 -8.9500 -8.9500 -8.9253 -8.9253 -8.8803 -8.8803 -8.8776 -8.8776 -8.7813 -8.7813 -8.7708 -8.7708 -4.1923 -4.1923 -4.1918 -4.1918 2.1320 2.1320 2.1326 2.1326 2.8197 2.8197 2.8379 2.8379 2.9449 2.9449 2.9748 2.9748 3.3515 3.3515 3.3556 3.3556 3.4229 3.4229 3.4557 3.4557 3.6104 3.6104 3.6202 3.6202 4.5380 4.5380 4.5823 4.5823 4.7495 4.7495 4.8081 4.8081 7.5090 7.5090 7.5109 7.5109 8.1310 8.1310 8.1380 8.1380 9.1488 9.1488 9.1512 9.1512 9.9537 9.9570 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 = 0.2500-0.1886-0.0000 ( 7932 PWs) bands (ev): -25.5419 -25.5419 -25.5073 -25.5073 -25.4918 -25.4918 -25.4671 -25.4671 -9.3332 -9.3332 -9.2897 -9.2897 -9.2650 -9.2650 -9.1573 -9.1573 -9.0960 -9.0960 -9.0006 -9.0006 -8.9820 -8.9820 -8.9651 -8.9651 -8.9545 -8.9545 -8.8151 -8.8151 -8.7914 -8.7914 -8.7785 -8.7785 -4.5169 -4.5169 -3.9437 -3.9437 1.8093 1.8093 2.0345 2.0345 2.6613 2.6613 2.8097 2.8097 3.2580 3.2580 3.3796 3.3796 3.4209 3.4209 3.4921 3.4921 3.5952 3.5952 3.6494 3.6494 3.6931 3.6931 3.8207 3.8207 4.1980 4.1980 4.3235 4.3235 4.8278 4.8278 5.2040 5.2040 6.8266 6.8266 7.2468 7.2468 7.5887 7.5887 7.9940 7.9940 8.3657 8.3657 8.7604 8.7604 9.2366 9.2366 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 = 0.2500-0.1886 0.2664 ( 7930 PWs) bands (ev): -25.5352 -25.5352 -25.5103 -25.5103 -25.4899 -25.4899 -25.4727 -25.4727 -9.3121 -9.3121 -9.3005 -9.3005 -9.2891 -9.2891 -9.2005 -9.2005 -9.0853 -9.0853 -9.0155 -9.0155 -8.9919 -8.9919 -8.9307 -8.9307 -8.9055 -8.9055 -8.8365 -8.8365 -8.7922 -8.7922 -8.7780 -8.7780 -4.4219 -4.4219 -4.0162 -4.0162 1.9800 1.9800 2.1033 2.1033 2.7312 2.7312 2.9091 2.9091 3.1005 3.1005 3.2157 3.2157 3.2805 3.2805 3.3778 3.3778 3.4554 3.4554 3.5965 3.5965 3.6897 3.6897 3.8743 3.8743 4.0394 4.0394 4.4230 4.4230 4.6548 4.6548 5.1949 5.1949 7.5503 7.5503 7.6570 7.6570 7.8516 7.8516 8.0812 8.0812 8.1702 8.1702 8.7794 8.7794 9.8763 9.8921 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 = 0.2500-0.1886-0.5328 ( 7942 PWs) bands (ev): -25.5207 -25.5207 -25.5207 -25.5207 -25.4834 -25.4834 -25.4834 -25.4834 -9.3308 -9.3308 -9.3117 -9.3117 -9.2587 -9.2587 -9.2344 -9.2344 -9.0742 -9.0742 -9.0497 -9.0497 -8.9586 -8.9586 -8.9298 -8.9298 -8.8846 -8.8846 -8.8564 -8.8564 -8.7926 -8.7926 -8.7656 -8.7656 -4.2084 -4.2084 -4.2074 -4.2074 2.2515 2.2515 2.2526 2.2526 2.7517 2.7517 2.7790 2.7790 2.9387 2.9387 2.9927 2.9927 3.3127 3.3127 3.3355 3.3355 3.4188 3.4188 3.4567 3.4567 3.6121 3.6121 3.6284 3.6284 4.3521 4.3521 4.3831 4.3831 4.8359 4.8359 4.8964 4.8964 7.7008 7.7008 7.7027 7.7027 8.2671 8.2671 8.2784 8.2784 9.2091 9.2091 9.2141 9.2141 9.6892 9.6902 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 =-0.5000-0.1427 0.0000 ( 7910 PWs) bands (ev): -25.5378 -25.5378 -25.5152 -25.5152 -25.4883 -25.4883 -25.4668 -25.4668 -9.3117 -9.3117 -9.3045 -9.3045 -9.2609 -9.2609 -9.1601 -9.1601 -9.0688 -9.0688 -9.0620 -9.0620 -9.0007 -9.0007 -8.9608 -8.9608 -8.8904 -8.8904 -8.8350 -8.8350 -8.7925 -8.7925 -8.7840 -8.7840 -4.4593 -4.4593 -4.0034 -4.0034 1.9655 1.9655 2.0666 2.0666 2.6218 2.6218 2.9136 2.9136 3.2508 3.2508 3.3855 3.3855 3.4019 3.4019 3.4403 3.4403 3.4926 3.4926 3.6054 3.6054 3.6787 3.6787 3.8152 3.8152 4.0286 4.0286 4.1366 4.1366 4.8884 4.8884 5.0335 5.0335 6.9511 6.9511 7.2201 7.2201 8.2998 8.2998 8.3980 8.3980 9.1203 9.1203 9.1475 9.1475 9.1647 9.1647 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 =-0.5000-0.1427 0.2664 ( 7930 PWs) bands (ev): -25.5324 -25.5324 -25.5138 -25.5138 -25.4898 -25.4898 -25.4721 -25.4721 -9.3211 -9.3211 -9.3042 -9.3042 -9.2660 -9.2660 -9.2013 -9.2013 -9.0665 -9.0665 -9.0325 -9.0325 -8.9932 -8.9932 -8.9685 -8.9685 -8.8780 -8.8780 -8.8465 -8.8465 -8.7938 -8.7938 -8.7688 -8.7688 -4.3795 -4.3795 -4.0510 -4.0510 1.9880 1.9880 2.0223 2.0223 2.6998 2.6998 2.9898 2.9898 3.0732 3.0732 3.1653 3.1653 3.2502 3.2502 3.3691 3.3691 3.4549 3.4549 3.5797 3.5797 3.6535 3.6535 3.7505 3.7505 4.3222 4.3222 4.5692 4.5692 4.8570 4.8570 5.0659 5.0659 7.1599 7.1599 7.4020 7.4020 7.7212 7.7212 8.2200 8.2200 8.7430 8.7430 9.1461 9.1461 9.3806 9.3806 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 =-0.5000-0.1427-0.5328 ( 7936 PWs) bands (ev): -25.5202 -25.5202 -25.5202 -25.5202 -25.4838 -25.4838 -25.4838 -25.4838 -9.3036 -9.3036 -9.3036 -9.3036 -9.2672 -9.2672 -9.2672 -9.2672 -9.0616 -9.0616 -9.0616 -9.0616 -8.9441 -8.9441 -8.9441 -8.9441 -8.8686 -8.8686 -8.8686 -8.8686 -8.7793 -8.7793 -8.7793 -8.7793 -4.1995 -4.1995 -4.1995 -4.1995 2.0046 2.0046 2.0046 2.0046 2.8612 2.8612 2.8612 2.8612 2.9819 2.9819 2.9819 2.9819 3.3394 3.3394 3.3394 3.3394 3.4294 3.4294 3.4294 3.4294 3.6179 3.6179 3.6179 3.6179 4.8078 4.8078 4.8078 4.8078 4.9770 4.9770 4.9770 4.9770 7.0572 7.0572 7.0572 7.0572 7.8090 7.8090 7.8090 7.8090 9.2710 9.2710 9.2710 9.2710 9.9015 9.9015 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 0.1173 0.0000 ( 7915 PWs) bands (ev): -25.5320 -25.5320 -25.5148 -25.5148 -25.4985 -25.4985 -25.4628 -25.4628 -9.3255 -9.3255 -9.2870 -9.2870 -9.2612 -9.2612 -9.1781 -9.1781 -9.0958 -9.0958 -9.0453 -9.0453 -8.9805 -8.9805 -8.9437 -8.9437 -8.9321 -8.9321 -8.8252 -8.8252 -8.7946 -8.7946 -8.7688 -8.7688 -4.4523 -4.4523 -3.9800 -3.9800 1.8760 1.8760 2.0363 2.0363 2.6467 2.6467 2.8973 2.8973 3.2394 3.2394 3.3762 3.3762 3.4153 3.4153 3.4611 3.4611 3.5187 3.5187 3.5908 3.5908 3.6752 3.6752 3.8149 3.8149 3.9997 3.9997 4.2050 4.2050 4.8517 4.8517 5.2082 5.2082 6.9478 6.9478 7.6886 7.6886 8.2219 8.2219 8.3009 8.3009 8.3380 8.3380 8.7629 8.7629 9.1358 9.1358 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 0.1173 0.2664 ( 7938 PWs) bands (ev): -25.5275 -25.5275 -25.5134 -25.5134 -25.4974 -25.4974 -25.4698 -25.4698 -9.3264 -9.3264 -9.3036 -9.3036 -9.2666 -9.2666 -9.2240 -9.2240 -9.0782 -9.0782 -9.0072 -9.0072 -8.9843 -8.9843 -8.9546 -8.9546 -8.9016 -8.9016 -8.8416 -8.8416 -8.7888 -8.7888 -8.7688 -8.7688 -4.3729 -4.3729 -4.0351 -4.0351 1.9334 1.9334 2.1270 2.1270 2.7183 2.7183 2.9837 2.9837 3.0750 3.0750 3.1749 3.1749 3.2692 3.2692 3.3770 3.3770 3.4470 3.4470 3.5780 3.5780 3.6688 3.6688 3.7820 3.7820 4.0642 4.0642 4.4067 4.4067 4.8199 4.8199 5.1446 5.1446 7.5361 7.5361 7.6839 7.6839 7.7716 7.7716 7.9470 7.9470 8.7928 8.7928 9.2793 9.2793 9.3664 9.3664 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 0.1173-0.5328 ( 7962 PWs) bands (ev): -25.5184 -25.5184 -25.5184 -25.5184 -25.4857 -25.4857 -25.4857 -25.4857 -9.3343 -9.3343 -9.3215 -9.3215 -9.2638 -9.2638 -9.2468 -9.2468 -9.0572 -9.0572 -9.0446 -9.0446 -8.9500 -8.9500 -8.9253 -8.9253 -8.8803 -8.8803 -8.8776 -8.8776 -8.7813 -8.7813 -8.7708 -8.7708 -4.1923 -4.1923 -4.1918 -4.1918 2.1320 2.1320 2.1326 2.1326 2.8197 2.8197 2.8379 2.8379 2.9449 2.9449 2.9748 2.9748 3.3515 3.3515 3.3556 3.3556 3.4229 3.4229 3.4557 3.4557 3.6104 3.6104 3.6202 3.6202 4.5380 4.5380 4.5823 4.5823 4.7495 4.7495 4.8081 4.8081 7.5090 7.5090 7.5109 7.5109 8.1310 8.1310 8.1380 8.1380 9.1488 9.1488 9.1512 9.1512 9.9537 9.9585 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 =-0.5000-0.6627 0.0000 ( 7948 PWs) bands (ev): -25.5186 -25.5186 -25.5153 -25.5153 -25.5141 -25.5141 -25.4602 -25.4602 -9.3315 -9.3315 -9.2807 -9.2807 -9.2441 -9.2441 -9.2132 -9.2132 -9.1030 -9.1030 -9.0292 -9.0292 -8.9840 -8.9840 -8.9641 -8.9641 -8.9169 -8.9169 -8.8278 -8.8278 -8.7911 -8.7911 -8.7590 -8.7590 -4.4437 -4.4437 -3.9581 -3.9581 1.8003 1.8003 2.0076 2.0076 2.6889 2.6889 2.9207 2.9207 3.1696 3.1696 3.2625 3.2625 3.4062 3.4062 3.4403 3.4403 3.4971 3.4971 3.5853 3.5853 3.6797 3.6797 3.8180 3.8180 4.2150 4.2150 4.3478 4.3478 4.7961 4.7961 5.3274 5.3274 6.9286 6.9286 7.6581 7.6581 7.9163 7.9163 8.3674 8.3674 8.5693 8.5693 9.0928 9.0928 9.1087 9.1087 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 =-0.5000-0.6627 0.2664 ( 7942 PWs) bands (ev): -25.5179 -25.5179 -25.5147 -25.5147 -25.5072 -25.5072 -25.4683 -25.4683 -9.3249 -9.3249 -9.2995 -9.2995 -9.2758 -9.2758 -9.2482 -9.2482 -9.0815 -9.0815 -8.9941 -8.9941 -8.9656 -8.9656 -8.9465 -8.9465 -8.9176 -8.9176 -8.8456 -8.8456 -8.7839 -8.7839 -8.7681 -8.7681 -4.3651 -4.3651 -4.0202 -4.0202 1.9781 1.9781 2.0962 2.0962 2.7477 2.7477 3.0082 3.0082 3.0745 3.0745 3.1715 3.1715 3.2865 3.2865 3.3886 3.3886 3.4493 3.4493 3.5502 3.5502 3.6652 3.6652 3.8887 3.8887 3.9308 3.9308 4.2585 4.2585 4.6781 4.6781 5.1392 5.1392 7.6967 7.6967 8.0658 8.0658 8.1122 8.1122 8.1915 8.1915 8.3663 8.3663 9.3486 9.3486 9.4179 9.4179 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 =-0.5000-0.6627-0.5328 ( 7940 PWs) bands (ev): -25.5163 -25.5163 -25.5163 -25.5163 -25.4878 -25.4878 -25.4878 -25.4878 -9.3425 -9.3425 -9.3425 -9.3425 -9.2546 -9.2546 -9.2546 -9.2546 -9.0394 -9.0394 -9.0394 -9.0394 -8.9233 -8.9233 -8.9233 -8.9233 -8.8969 -8.8969 -8.8969 -8.8969 -8.7722 -8.7722 -8.7722 -8.7722 -4.1843 -4.1843 -4.1843 -4.1843 2.2844 2.2844 2.2844 2.2844 2.7846 2.7846 2.7846 2.7846 2.9314 2.9314 2.9314 2.9314 3.3692 3.3692 3.3692 3.3692 3.4582 3.4582 3.4582 3.4582 3.6117 3.6117 3.6117 3.6117 4.3897 4.3897 4.3897 4.3897 4.5434 4.5434 4.5434 4.5434 7.9858 7.9858 7.9858 7.9858 8.6531 8.6531 8.6531 8.6531 9.1103 9.1103 9.1103 9.1103 9.5966 9.5966 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 5.7269 ev ! total energy = -521.68557142 Ry Harris-Foulkes estimate = -521.68557142 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -235.67568578 Ry hartree contribution = 159.76319837 Ry xc contribution = -157.37249397 Ry ewald contribution = -288.40059003 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2CuAs.save init_run : 3.83s CPU 3.98s WALL ( 1 calls) electrons : 101.71s CPU 103.79s WALL ( 1 calls) Called by init_run: wfcinit : 3.34s CPU 3.41s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 85.92s CPU 87.02s WALL ( 11 calls) sum_band : 14.34s CPU 14.44s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.42s CPU 1.46s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.35s WALL ( 690 calls) cegterg : 81.23s CPU 82.16s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.33s WALL ( 330 calls) addusdens : 1.10s CPU 1.10s WALL ( 11 calls) Called by *egterg: h_psi : 54.28s CPU 54.97s WALL ( 1493 calls) s_psi : 4.72s CPU 4.72s WALL ( 1493 calls) g_psi : 0.08s CPU 0.12s WALL ( 1133 calls) cdiaghg : 15.49s CPU 15.67s WALL ( 1433 calls) cegterg:over : 3.13s CPU 3.20s WALL ( 1133 calls) cegterg:upda : 2.66s CPU 2.65s WALL ( 1133 calls) cegterg:last : 0.92s CPU 0.94s WALL ( 330 calls) cdiaghg:chol : 0.90s CPU 0.92s WALL ( 1433 calls) cdiaghg:inve : 0.65s CPU 0.64s WALL ( 1433 calls) cdiaghg:para : 1.11s CPU 1.12s WALL ( 2866 calls) Called by h_psi: h_psi:vloc : 45.44s CPU 46.13s WALL ( 1493 calls) h_psi:vnl : 8.62s CPU 8.62s WALL ( 1493 calls) add_vuspsi : 4.65s CPU 4.62s WALL ( 1493 calls) General routines calbec : 5.39s CPU 5.44s WALL ( 1823 calls) fft : 0.12s CPU 0.13s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 51.30s CPU 51.74s WALL ( 343704 calls) interpolate : 0.05s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 17.48s CPU 17.18s WALL ( 344127 calls) PWSCF : 1m50.73s CPU 1m57.91s WALL This run was terminated on: 19:36:53 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=