Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:10:14 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 72 processors 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 30 8 1901 1012 156 Max 46 31 9 1904 1036 161 Sum 3275 2175 631 136961 73709 11405 bravais-lattice index = 14 lattice parameter (alat) = 12.4326 a.u. unit-cell volume = 1750.3183 (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)= 12.432577 celldm(2)= 1.000000 celldm(3)= 0.946947 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.273573 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.273573 0.961851 0.000000 ) a(3) = ( 0.000000 0.000000 0.946947 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.284424 -0.000000 ) b(2) = ( 0.000000 1.039662 -0.000000 ) b(3) = ( 0.000000 0.000000 1.056025 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 K 9.00 39.09830 K( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.4734736 ) 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 ) ( 0.4734736 ) 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 0.2640063), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5280126), wk = 0.0156250 k( 4) = ( 0.0000000 0.2599155 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2599155 0.2640063), wk = 0.0625000 k( 6) = ( 0.0000000 0.2599155 -0.5280126), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5198310 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5198310 0.2640063), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5198310 -0.5280126), wk = 0.0156250 k( 10) = ( 0.2500000 0.0711060 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0711060 0.2640063), wk = 0.0625000 k( 12) = ( 0.2500000 0.0711060 -0.5280126), wk = 0.0312500 k( 13) = ( 0.2500000 0.3310214 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3310214 0.2640063), wk = 0.0625000 k( 15) = ( 0.2500000 0.3310214 -0.5280126), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4487250 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4487250 0.2640063), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4487250 -0.5280126), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1888095 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1888095 0.2640063), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1888095 -0.5280126), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1422119 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1422119 0.2640063), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1422119 -0.5280126), wk = 0.0156250 k( 25) = ( -0.5000000 0.1177036 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1177036 0.2640063), wk = 0.0625000 k( 27) = ( -0.5000000 0.1177036 -0.5280126), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6620429 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6620429 0.2640063), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6620429 -0.5280126), 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: 136961 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 73709 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 280, 82) NL pseudopotentials 0.58 Mb ( 140, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1904) G-vector shells 0.01 Mb ( 953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 280, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.92304, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 4.1 total cpu time spent up to now is 27.7 secs total energy = -520.50139637 Ry Harris-Foulkes estimate = -520.64363953 Ry estimated scf accuracy < 0.22708336 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 5.5 total cpu time spent up to now is 40.7 secs total energy = -520.54203758 Ry Harris-Foulkes estimate = -520.60215587 Ry estimated scf accuracy < 0.10687618 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.7 total cpu time spent up to now is 51.3 secs total energy = -520.55922345 Ry Harris-Foulkes estimate = -520.58844690 Ry estimated scf accuracy < 0.08333204 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.8 secs total energy = -520.57379944 Ry Harris-Foulkes estimate = -520.57469678 Ry estimated scf accuracy < 0.00343367 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 5.1 total cpu time spent up to now is 71.0 secs total energy = -520.57444623 Ry Harris-Foulkes estimate = -520.57455948 Ry estimated scf accuracy < 0.00024538 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 3.3 total cpu time spent up to now is 80.6 secs total energy = -520.57450129 Ry Harris-Foulkes estimate = -520.57450200 Ry estimated scf accuracy < 0.00000622 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 91.4 secs total energy = -520.57450502 Ry Harris-Foulkes estimate = -520.57450511 Ry estimated scf accuracy < 0.00000134 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 100.6 secs total energy = -520.57450533 Ry Harris-Foulkes estimate = -520.57450530 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.7 total cpu time spent up to now is 110.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9281 PWs) bands (ev): -26.2232 -26.2232 -26.1938 -26.1938 -26.1831 -26.1831 -26.1807 -26.1807 -9.9584 -9.9584 -9.9474 -9.9474 -9.9361 -9.9361 -9.8078 -9.8078 -9.7184 -9.7184 -9.6924 -9.6924 -9.6827 -9.6827 -9.6298 -9.6298 -9.6298 -9.6298 -9.5513 -9.5513 -9.5330 -9.5330 -9.5097 -9.5097 -3.9901 -3.9901 -3.2756 -3.2756 1.4152 1.4152 1.6500 1.6500 2.2028 2.2028 2.3218 2.3218 2.6843 2.6843 2.7832 2.7832 2.8272 2.8272 2.8979 2.8979 2.9568 2.9568 3.0512 3.0512 3.1635 3.1635 3.4385 3.4385 3.8589 3.8589 3.9475 3.9475 3.9762 3.9762 4.4433 4.4433 5.6821 5.6821 5.8917 5.8917 6.1731 6.1731 7.0863 7.0863 7.6465 7.6465 8.2115 8.2115 8.9811 8.9811 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 0.2640 ( 9257 PWs) bands (ev): -26.2188 -26.2188 -26.1981 -26.1981 -26.1827 -26.1827 -26.1810 -26.1810 -9.9553 -9.9553 -9.9526 -9.9526 -9.9257 -9.9257 -9.8270 -9.8270 -9.7338 -9.7338 -9.7086 -9.7086 -9.6776 -9.6776 -9.6150 -9.6150 -9.5935 -9.5935 -9.5747 -9.5747 -9.5281 -9.5281 -9.5116 -9.5116 -3.8760 -3.8760 -3.3687 -3.3687 1.5640 1.5640 1.7110 1.7110 2.2649 2.2649 2.3991 2.3991 2.5740 2.5740 2.6504 2.6504 2.7144 2.7144 2.8160 2.8160 2.8823 2.8823 3.0099 3.0099 3.0903 3.0903 3.2387 3.2387 3.6002 3.6002 3.9129 3.9129 4.0531 4.0531 4.4485 4.4485 6.3690 6.3690 6.4907 6.4907 6.5834 6.5834 7.2812 7.2812 7.6077 7.6077 8.3773 8.3773 8.4014 8.4014 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 0.0000-0.5280 ( 9186 PWs) bands (ev): -26.2084 -26.2084 -26.2084 -26.2084 -26.1818 -26.1818 -26.1818 -26.1818 -9.9584 -9.9584 -9.9584 -9.9584 -9.8787 -9.8787 -9.8787 -9.8787 -9.7326 -9.7326 -9.7326 -9.7326 -9.6317 -9.6317 -9.6317 -9.6317 -9.5891 -9.5891 -9.5891 -9.5891 -9.5145 -9.5145 -9.5145 -9.5145 -3.6120 -3.6120 -3.6120 -3.6120 1.8153 1.8153 1.8153 1.8153 2.2920 2.2920 2.2920 2.2920 2.4807 2.4807 2.4807 2.4807 2.7109 2.7109 2.7109 2.7109 2.8476 2.8476 2.8476 2.8476 3.0329 3.0329 3.0329 3.0329 3.7480 3.7480 3.7480 3.7480 4.3109 4.3109 4.3109 4.3109 6.8159 6.8159 6.8159 6.8159 7.3262 7.3262 7.3262 7.3262 8.0419 8.0419 8.0419 8.0420 8.4216 8.4216 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 0.2599-0.0000 ( 9224 PWs) bands (ev): -26.2200 -26.2200 -26.1978 -26.1978 -26.1856 -26.1856 -26.1772 -26.1772 -9.9564 -9.9564 -9.9497 -9.9497 -9.9234 -9.9234 -9.8277 -9.8277 -9.7204 -9.7204 -9.6939 -9.6939 -9.6703 -9.6703 -9.6551 -9.6551 -9.6031 -9.6031 -9.5557 -9.5557 -9.5319 -9.5319 -9.5147 -9.5147 -3.9193 -3.9193 -3.3234 -3.3234 1.5089 1.5089 1.6694 1.6694 2.1930 2.1930 2.3442 2.3442 2.6802 2.6802 2.7825 2.7825 2.8219 2.8219 2.8927 2.8927 2.9539 2.9539 3.0512 3.0512 3.1603 3.1603 3.2027 3.2027 3.5967 3.5967 3.7782 3.7782 4.0200 4.0200 4.3174 4.3174 5.9297 5.9297 6.3598 6.3598 6.7204 6.7204 7.4386 7.4386 7.5379 7.5379 8.1609 8.1609 8.6948 8.6948 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 0.2599 0.2640 ( 9217 PWs) bands (ev): -26.2162 -26.2162 -26.1999 -26.1999 -26.1855 -26.1855 -26.1790 -26.1790 -9.9562 -9.9562 -9.9495 -9.9495 -9.9207 -9.9207 -9.8483 -9.8483 -9.7260 -9.7260 -9.6996 -9.6996 -9.6732 -9.6732 -9.6314 -9.6314 -9.5917 -9.5917 -9.5714 -9.5714 -9.5287 -9.5287 -9.5118 -9.5118 -3.8190 -3.8190 -3.3933 -3.3933 1.5169 1.5169 1.7286 1.7286 2.2517 2.2517 2.4158 2.4158 2.5216 2.5216 2.6428 2.6428 2.7069 2.7069 2.8139 2.8139 2.8781 2.8781 3.0004 3.0004 3.0677 3.0677 3.1549 3.1549 3.6409 3.6409 3.8833 3.8833 4.1774 4.1774 4.3990 4.3990 6.3871 6.3871 6.6318 6.6318 6.7006 6.7006 7.1603 7.1603 7.6929 7.6929 8.2425 8.2425 8.6168 8.6168 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 0.2599-0.5280 ( 9244 PWs) bands (ev): -26.2074 -26.2074 -26.2074 -26.2074 -26.1829 -26.1829 -26.1829 -26.1829 -9.9561 -9.9561 -9.9519 -9.9519 -9.8948 -9.8948 -9.8899 -9.8899 -9.7246 -9.7246 -9.7179 -9.7179 -9.6367 -9.6367 -9.6362 -9.6362 -9.5958 -9.5958 -9.5775 -9.5775 -9.5220 -9.5220 -9.5116 -9.5116 -3.5914 -3.5914 -3.5910 -3.5910 1.6497 1.6497 1.6507 1.6507 2.3273 2.3273 2.3406 2.3406 2.4788 2.4788 2.5013 2.5013 2.7310 2.7310 2.7465 2.7465 2.8434 2.8434 2.8516 2.8516 3.0283 3.0283 3.0322 3.0322 3.8970 3.8970 3.9844 3.9844 4.2429 4.2429 4.3600 4.3600 6.4763 6.4763 6.4907 6.4907 7.2811 7.2811 7.2974 7.2974 7.9512 7.9512 7.9741 7.9741 8.7052 8.7069 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 = 0.0000-0.5198 0.0000 ( 9214 PWs) bands (ev): -26.2149 -26.2149 -26.2040 -26.2040 -26.1860 -26.1860 -26.1757 -26.1757 -9.9543 -9.9543 -9.9508 -9.9508 -9.9064 -9.9064 -9.8519 -9.8519 -9.7125 -9.7125 -9.7099 -9.7099 -9.6646 -9.6646 -9.6538 -9.6538 -9.5936 -9.5936 -9.5604 -9.5604 -9.5294 -9.5294 -9.5206 -9.5206 -3.8329 -3.8329 -3.3869 -3.3869 1.6071 1.6071 1.7021 1.7021 2.1792 2.1792 2.4173 2.4173 2.6779 2.6779 2.7992 2.7992 2.8225 2.8225 2.8247 2.8247 2.8957 2.8957 2.9674 2.9674 3.0529 3.0529 3.1638 3.1638 3.4371 3.4371 3.6684 3.6684 4.0306 4.0306 4.2440 4.2440 6.1804 6.1804 6.4832 6.4832 7.4197 7.4197 7.6344 7.6344 8.2737 8.3048 8.3048 8.3959 8.3965 8.4226 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 = 0.0000-0.5198 0.2640 ( 9230 PWs) bands (ev): -26.2121 -26.2121 -26.2035 -26.2035 -26.1866 -26.1866 -26.1783 -26.1783 -9.9569 -9.9569 -9.9456 -9.9456 -9.9124 -9.9124 -9.8717 -9.8717 -9.7186 -9.7186 -9.6909 -9.6909 -9.6675 -9.6675 -9.6482 -9.6482 -9.5912 -9.5912 -9.5704 -9.5704 -9.5288 -9.5288 -9.5119 -9.5119 -3.7510 -3.7510 -3.4289 -3.4289 1.5330 1.5330 1.6515 1.6515 2.2368 2.2368 2.4643 2.4643 2.4982 2.4982 2.6233 2.6233 2.6969 2.6969 2.8088 2.8088 2.8734 2.8734 2.9782 2.9782 3.0397 3.0397 3.1270 3.1270 3.6629 3.6629 3.9823 3.9823 4.1458 4.1458 4.3276 4.3276 6.3847 6.3847 6.5592 6.5592 6.8655 6.8655 7.3643 7.3643 7.7398 7.7398 8.3646 8.3646 8.5603 8.5610 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 = 0.0000-0.5198-0.5280 ( 9208 PWs) bands (ev): -26.2063 -26.2063 -26.2063 -26.2063 -26.1839 -26.1839 -26.1839 -26.1839 -9.9471 -9.9471 -9.9471 -9.9471 -9.9074 -9.9074 -9.9074 -9.9074 -9.7107 -9.7107 -9.7107 -9.7107 -9.6411 -9.6411 -9.6411 -9.6411 -9.5856 -9.5856 -9.5856 -9.5856 -9.5178 -9.5178 -9.5178 -9.5178 -3.5703 -3.5703 -3.5703 -3.5703 1.5237 1.5237 1.5237 1.5237 2.3526 2.3526 2.3526 2.3526 2.4957 2.4957 2.4957 2.4957 2.7625 2.7625 2.7625 2.7625 2.8465 2.8465 2.8465 2.8465 3.0270 3.0270 3.0270 3.0270 4.0694 4.0694 4.0694 4.0694 4.3984 4.3984 4.3984 4.3984 6.1914 6.1914 6.1914 6.1914 6.8984 6.8984 6.8984 6.8984 8.4210 8.4210 8.4210 8.4210 9.0425 9.0425 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 0.0711-0.0000 ( 9224 PWs) bands (ev): -26.2200 -26.2200 -26.1978 -26.1978 -26.1856 -26.1856 -26.1772 -26.1772 -9.9564 -9.9564 -9.9497 -9.9497 -9.9234 -9.9234 -9.8277 -9.8277 -9.7204 -9.7204 -9.6939 -9.6939 -9.6703 -9.6703 -9.6551 -9.6551 -9.6031 -9.6031 -9.5557 -9.5557 -9.5319 -9.5319 -9.5147 -9.5147 -3.9193 -3.9193 -3.3234 -3.3234 1.5089 1.5089 1.6694 1.6694 2.1930 2.1930 2.3442 2.3442 2.6802 2.6802 2.7825 2.7825 2.8219 2.8219 2.8927 2.8927 2.9539 2.9539 3.0512 3.0512 3.1603 3.1603 3.2027 3.2027 3.5967 3.5967 3.7782 3.7782 4.0200 4.0200 4.3174 4.3174 5.9297 5.9297 6.3598 6.3598 6.7204 6.7204 7.4386 7.4386 7.5379 7.5379 8.1609 8.1609 8.6948 8.6948 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 0.0711 0.2640 ( 9217 PWs) bands (ev): -26.2162 -26.2162 -26.1999 -26.1999 -26.1855 -26.1855 -26.1790 -26.1790 -9.9562 -9.9562 -9.9495 -9.9495 -9.9207 -9.9207 -9.8483 -9.8483 -9.7260 -9.7260 -9.6996 -9.6996 -9.6732 -9.6732 -9.6314 -9.6314 -9.5917 -9.5917 -9.5714 -9.5714 -9.5287 -9.5287 -9.5118 -9.5118 -3.8190 -3.8190 -3.3933 -3.3933 1.5169 1.5169 1.7286 1.7286 2.2517 2.2517 2.4158 2.4158 2.5216 2.5216 2.6428 2.6428 2.7069 2.7069 2.8139 2.8139 2.8781 2.8781 3.0004 3.0004 3.0677 3.0677 3.1549 3.1549 3.6409 3.6409 3.8833 3.8833 4.1774 4.1774 4.3990 4.3990 6.3871 6.3871 6.6318 6.6318 6.7006 6.7006 7.1603 7.1603 7.6929 7.6929 8.2425 8.2425 8.6168 8.6168 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 0.0711-0.5280 ( 9244 PWs) bands (ev): -26.2074 -26.2074 -26.2074 -26.2074 -26.1829 -26.1829 -26.1829 -26.1829 -9.9561 -9.9561 -9.9519 -9.9519 -9.8948 -9.8948 -9.8899 -9.8899 -9.7246 -9.7246 -9.7179 -9.7179 -9.6367 -9.6367 -9.6362 -9.6362 -9.5958 -9.5958 -9.5775 -9.5775 -9.5220 -9.5220 -9.5116 -9.5116 -3.5914 -3.5914 -3.5910 -3.5910 1.6497 1.6497 1.6507 1.6507 2.3273 2.3273 2.3406 2.3406 2.4788 2.4788 2.5013 2.5013 2.7310 2.7310 2.7465 2.7465 2.8434 2.8434 2.8516 2.8516 3.0283 3.0283 3.0322 3.0322 3.8970 3.8970 3.9844 3.9844 4.2429 4.2429 4.3600 4.3600 6.4763 6.4763 6.4907 6.4907 7.2811 7.2811 7.2974 7.2974 7.9512 7.9512 7.9741 7.9741 8.7071 8.7108 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 0.3310-0.0000 ( 9216 PWs) bands (ev): -26.2168 -26.2168 -26.1959 -26.1959 -26.1942 -26.1942 -26.1737 -26.1737 -9.9612 -9.9612 -9.9372 -9.9372 -9.9231 -9.9231 -9.8410 -9.8410 -9.7227 -9.7227 -9.7044 -9.7044 -9.6656 -9.6656 -9.6495 -9.6495 -9.5919 -9.5919 -9.5659 -9.5659 -9.5348 -9.5348 -9.5103 -9.5103 -3.8401 -3.8401 -3.3830 -3.3830 1.6094 1.6094 1.7027 1.7027 2.1897 2.1897 2.4031 2.4031 2.6731 2.6731 2.7836 2.7836 2.8078 2.8078 2.8688 2.8688 2.9634 2.9634 3.0044 3.0044 3.0644 3.0644 3.1605 3.1605 3.3108 3.3108 3.5812 3.5812 4.0366 4.0366 4.3767 4.3767 6.1104 6.1104 6.7350 6.7350 7.2713 7.2713 7.4241 7.4241 8.1564 8.1564 8.4123 8.4123 8.5431 8.5431 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 0.3310 0.2640 ( 9208 PWs) bands (ev): -26.2137 -26.2137 -26.1989 -26.1989 -26.1912 -26.1912 -26.1767 -26.1767 -9.9606 -9.9606 -9.9485 -9.9485 -9.9120 -9.9120 -9.8654 -9.8654 -9.7214 -9.7214 -9.6882 -9.6882 -9.6750 -9.6750 -9.6347 -9.6347 -9.6007 -9.6007 -9.5710 -9.5710 -9.5279 -9.5279 -9.5076 -9.5076 -3.7567 -3.7567 -3.4271 -3.4271 1.5382 1.5382 1.6645 1.6645 2.2531 2.2531 2.4595 2.4595 2.4911 2.4911 2.6302 2.6302 2.6898 2.6898 2.8143 2.8143 2.8663 2.8663 2.9872 2.9872 3.0521 3.0521 3.1316 3.1316 3.5555 3.5555 3.9555 3.9555 4.1607 4.1607 4.3923 4.3923 6.7183 6.7183 6.8218 6.8218 6.8519 6.8519 7.1289 7.1289 7.3303 7.3303 8.0644 8.0644 8.4276 8.4276 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 0.3310-0.5280 ( 9262 PWs) bands (ev): -26.2063 -26.2063 -26.2063 -26.2063 -26.1840 -26.1840 -26.1840 -26.1840 -9.9535 -9.9535 -9.9535 -9.9535 -9.9014 -9.9014 -9.9014 -9.9014 -9.7095 -9.7095 -9.7095 -9.7095 -9.6422 -9.6422 -9.6422 -9.6422 -9.5873 -9.5873 -9.5873 -9.5873 -9.5156 -9.5156 -9.5156 -9.5156 -3.5725 -3.5725 -3.5725 -3.5725 1.5382 1.5382 1.5382 1.5382 2.3531 2.3531 2.3531 2.3531 2.4937 2.4937 2.4937 2.4937 2.7590 2.7590 2.7590 2.7590 2.8476 2.8476 2.8476 2.8476 3.0282 3.0282 3.0282 3.0282 4.0275 4.0275 4.0275 4.0275 4.3799 4.3799 4.3799 4.3799 6.5744 6.5744 6.5744 6.5744 6.7771 6.7771 6.7771 6.7771 8.0062 8.0062 8.0062 8.0062 8.8788 8.8789 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 = 0.2500-0.4487 0.0000 ( 9215 PWs) bands (ev): -26.2116 -26.2116 -26.2038 -26.2038 -26.1920 -26.1920 -26.1732 -26.1732 -9.9647 -9.9647 -9.9332 -9.9332 -9.9079 -9.9079 -9.8657 -9.8657 -9.7327 -9.7327 -9.6905 -9.6905 -9.6533 -9.6533 -9.6452 -9.6452 -9.6226 -9.6226 -9.5509 -9.5509 -9.5324 -9.5324 -9.5129 -9.5129 -3.8376 -3.8376 -3.3440 -3.3440 1.4883 1.4883 1.6530 1.6530 2.1988 2.1988 2.3982 2.3982 2.6690 2.6690 2.7747 2.7747 2.7868 2.7868 2.8581 2.8581 2.9251 2.9251 2.9534 2.9534 3.0498 3.0498 3.1641 3.1641 3.4646 3.4646 3.7300 3.7300 4.0190 4.0190 4.4741 4.4741 6.1260 6.1260 6.9347 6.9347 7.2188 7.2188 7.3932 7.3932 7.4495 7.4495 8.0069 8.0069 8.2903 8.2904 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 = 0.2500-0.4487 0.2640 ( 9212 PWs) bands (ev): -26.2095 -26.2095 -26.2032 -26.2032 -26.1910 -26.1910 -26.1768 -26.1768 -9.9589 -9.9589 -9.9427 -9.9427 -9.9126 -9.9126 -9.8852 -9.8852 -9.7239 -9.7239 -9.6776 -9.6776 -9.6638 -9.6638 -9.6403 -9.6403 -9.6097 -9.6097 -9.5637 -9.5637 -9.5271 -9.5271 -9.5118 -9.5118 -3.7533 -3.7533 -3.3991 -3.3991 1.4933 1.4933 1.7428 1.7428 2.2530 2.2530 2.4535 2.4535 2.5125 2.5125 2.6165 2.6165 2.7138 2.7138 2.8126 2.8126 2.8643 2.8643 2.9827 2.9827 3.0519 3.0519 3.1520 3.1520 3.3772 3.3772 3.7279 3.7279 4.1820 4.1820 4.4212 4.4212 6.6765 6.6765 6.8445 6.8445 6.8929 6.8929 7.0900 7.0900 8.0819 8.0819 8.3439 8.3439 8.4823 8.4823 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 = 0.2500-0.4487-0.5280 ( 9218 PWs) bands (ev): -26.2053 -26.2053 -26.2053 -26.2053 -26.1850 -26.1850 -26.1850 -26.1850 -9.9567 -9.9567 -9.9467 -9.9467 -9.9159 -9.9159 -9.9040 -9.9040 -9.7105 -9.7105 -9.6965 -9.6965 -9.6499 -9.6499 -9.6264 -9.6264 -9.5924 -9.5924 -9.5910 -9.5910 -9.5194 -9.5194 -9.5132 -9.5132 -3.5622 -3.5622 -3.5617 -3.5617 1.6637 1.6637 1.6639 1.6639 2.3160 2.3160 2.3314 2.3314 2.4624 2.4624 2.4871 2.4871 2.7727 2.7727 2.7729 2.7729 2.8369 2.8369 2.8647 2.8647 3.0202 3.0202 3.0275 3.0275 3.7783 3.7783 3.8594 3.8594 4.0470 4.0470 4.1527 4.1527 6.7083 6.7083 6.7135 6.7135 7.3037 7.3037 7.3196 7.3196 8.3391 8.3391 8.3426 8.3426 9.0069 9.0074 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 = 0.2500-0.1888 0.0000 ( 9227 PWs) bands (ev): -26.2170 -26.2170 -26.2008 -26.2008 -26.1869 -26.1869 -26.1760 -26.1760 -9.9636 -9.9636 -9.9396 -9.9396 -9.9166 -9.9166 -9.8469 -9.8469 -9.7333 -9.7333 -9.6666 -9.6666 -9.6589 -9.6589 -9.6488 -9.6488 -9.6419 -9.6419 -9.5429 -9.5429 -9.5274 -9.5274 -9.5206 -9.5206 -3.9138 -3.9138 -3.2873 -3.2873 1.3936 1.3936 1.6344 1.6344 2.2163 2.2163 2.3344 2.3344 2.6816 2.6816 2.7806 2.7806 2.7918 2.7918 2.8988 2.8988 2.9476 2.9476 3.0352 3.0352 3.0784 3.0784 3.1709 3.1709 3.6949 3.6949 3.9621 3.9621 3.9642 3.9642 4.4514 4.4514 6.0184 6.0184 6.6093 6.6093 6.7854 6.7854 6.9164 6.9164 7.4823 7.4824 7.7722 7.7722 8.3753 8.3753 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 = 0.2500-0.1888 0.2640 ( 9227 PWs) bands (ev): -26.2135 -26.2135 -26.2019 -26.2019 -26.1863 -26.1863 -26.1788 -26.1788 -9.9542 -9.9542 -9.9452 -9.9452 -9.9239 -9.9239 -9.8650 -9.8650 -9.7293 -9.7293 -9.6871 -9.6871 -9.6649 -9.6649 -9.6307 -9.6307 -9.6084 -9.6084 -9.5585 -9.5585 -9.5281 -9.5281 -9.5174 -9.5174 -3.8134 -3.8134 -3.3677 -3.3677 1.5500 1.5500 1.7008 1.7008 2.2702 2.2702 2.4040 2.4040 2.5545 2.5545 2.6457 2.6457 2.7205 2.7205 2.8126 2.8126 2.8758 2.8758 3.0014 3.0014 3.0756 3.0756 3.2542 3.2542 3.3537 3.3537 3.7888 3.7888 3.9546 3.9546 4.4721 4.4721 6.7330 6.7330 6.8261 6.8261 7.1158 7.1158 7.2089 7.2089 7.2565 7.2565 7.8204 7.8204 8.9083 8.9086 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 = 0.2500-0.1888-0.5280 ( 9214 PWs) bands (ev): -26.2065 -26.2065 -26.2065 -26.2065 -26.1838 -26.1838 -26.1837 -26.1837 -9.9595 -9.9595 -9.9465 -9.9465 -9.9082 -9.9082 -9.8926 -9.8926 -9.7235 -9.7235 -9.7055 -9.7055 -9.6441 -9.6441 -9.6253 -9.6253 -9.5980 -9.5980 -9.5788 -9.5788 -9.5269 -9.5269 -9.5096 -9.5096 -3.5812 -3.5812 -3.5803 -3.5803 1.8250 1.8250 1.8323 1.8323 2.2407 2.2407 2.2805 2.2805 2.4435 2.4435 2.4988 2.4988 2.7354 2.7354 2.7618 2.7618 2.8356 2.8356 2.8686 2.8686 3.0219 3.0219 3.0332 3.0332 3.5777 3.5777 3.6476 3.6476 4.1125 4.1125 4.2334 4.2334 6.8520 6.8520 6.8601 6.8601 7.4591 7.4591 7.4614 7.4614 8.2672 8.2672 8.2786 8.2786 8.8696 8.8701 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 =-0.5000-0.1422 0.0000 ( 9214 PWs) bands (ev): -26.2149 -26.2149 -26.2040 -26.2040 -26.1860 -26.1860 -26.1757 -26.1757 -9.9543 -9.9543 -9.9508 -9.9508 -9.9064 -9.9064 -9.8519 -9.8519 -9.7125 -9.7125 -9.7099 -9.7099 -9.6646 -9.6646 -9.6538 -9.6538 -9.5936 -9.5936 -9.5604 -9.5604 -9.5294 -9.5294 -9.5206 -9.5206 -3.8329 -3.8329 -3.3869 -3.3869 1.6071 1.6071 1.7021 1.7021 2.1792 2.1792 2.4173 2.4173 2.6779 2.6779 2.7992 2.7992 2.8225 2.8225 2.8247 2.8247 2.8957 2.8957 2.9674 2.9674 3.0529 3.0529 3.1638 3.1638 3.4371 3.4371 3.6684 3.6684 4.0306 4.0306 4.2440 4.2440 6.1804 6.1804 6.4832 6.4832 7.4197 7.4197 7.6344 7.6344 8.2737 8.3048 8.3048 8.3961 8.3965 8.4226 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 =-0.5000-0.1422 0.2640 ( 9230 PWs) bands (ev): -26.2121 -26.2121 -26.2035 -26.2035 -26.1866 -26.1866 -26.1783 -26.1783 -9.9569 -9.9569 -9.9456 -9.9456 -9.9124 -9.9124 -9.8717 -9.8717 -9.7186 -9.7186 -9.6909 -9.6909 -9.6675 -9.6675 -9.6482 -9.6482 -9.5912 -9.5912 -9.5704 -9.5704 -9.5288 -9.5288 -9.5119 -9.5119 -3.7510 -3.7510 -3.4289 -3.4289 1.5330 1.5330 1.6515 1.6515 2.2368 2.2368 2.4643 2.4643 2.4982 2.4982 2.6233 2.6233 2.6969 2.6969 2.8088 2.8088 2.8734 2.8734 2.9782 2.9782 3.0397 3.0397 3.1270 3.1270 3.6629 3.6629 3.9823 3.9823 4.1458 4.1458 4.3276 4.3276 6.3847 6.3847 6.5592 6.5592 6.8655 6.8655 7.3643 7.3643 7.7398 7.7398 8.3646 8.3646 8.5603 8.5610 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 =-0.5000-0.1422-0.5280 ( 9208 PWs) bands (ev): -26.2063 -26.2063 -26.2063 -26.2063 -26.1839 -26.1839 -26.1839 -26.1839 -9.9471 -9.9471 -9.9471 -9.9471 -9.9074 -9.9074 -9.9074 -9.9074 -9.7107 -9.7107 -9.7107 -9.7107 -9.6411 -9.6411 -9.6411 -9.6411 -9.5856 -9.5856 -9.5856 -9.5856 -9.5178 -9.5178 -9.5178 -9.5178 -3.5703 -3.5703 -3.5703 -3.5703 1.5237 1.5237 1.5237 1.5237 2.3526 2.3526 2.3526 2.3526 2.4957 2.4957 2.4957 2.4957 2.7625 2.7625 2.7625 2.7625 2.8465 2.8465 2.8465 2.8465 3.0270 3.0270 3.0270 3.0270 4.0694 4.0694 4.0694 4.0694 4.3984 4.3984 4.3984 4.3984 6.1914 6.1914 6.1914 6.1914 6.8984 6.8984 6.8984 6.8984 8.4210 8.4210 8.4210 8.4210 9.0425 9.0425 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 0.1177 0.0000 ( 9215 PWs) bands (ev): -26.2116 -26.2116 -26.2038 -26.2038 -26.1920 -26.1920 -26.1732 -26.1732 -9.9647 -9.9647 -9.9332 -9.9332 -9.9079 -9.9079 -9.8657 -9.8657 -9.7327 -9.7327 -9.6905 -9.6905 -9.6533 -9.6533 -9.6452 -9.6452 -9.6226 -9.6226 -9.5509 -9.5509 -9.5324 -9.5324 -9.5129 -9.5129 -3.8376 -3.8376 -3.3440 -3.3440 1.4883 1.4883 1.6530 1.6530 2.1988 2.1988 2.3982 2.3982 2.6690 2.6690 2.7747 2.7747 2.7868 2.7868 2.8581 2.8581 2.9251 2.9251 2.9534 2.9534 3.0498 3.0498 3.1641 3.1641 3.4646 3.4646 3.7300 3.7300 4.0190 4.0190 4.4741 4.4741 6.1260 6.1260 6.9347 6.9347 7.2188 7.2188 7.3932 7.3932 7.4495 7.4495 8.0069 8.0069 8.2903 8.2903 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 0.1177 0.2640 ( 9212 PWs) bands (ev): -26.2095 -26.2095 -26.2032 -26.2032 -26.1910 -26.1910 -26.1768 -26.1768 -9.9589 -9.9589 -9.9427 -9.9427 -9.9126 -9.9126 -9.8852 -9.8852 -9.7239 -9.7239 -9.6776 -9.6776 -9.6638 -9.6638 -9.6403 -9.6403 -9.6097 -9.6097 -9.5637 -9.5637 -9.5271 -9.5271 -9.5118 -9.5118 -3.7533 -3.7533 -3.3991 -3.3991 1.4933 1.4933 1.7428 1.7428 2.2530 2.2530 2.4535 2.4535 2.5125 2.5125 2.6165 2.6165 2.7138 2.7138 2.8126 2.8126 2.8643 2.8643 2.9827 2.9827 3.0519 3.0519 3.1520 3.1520 3.3772 3.3772 3.7279 3.7279 4.1820 4.1820 4.4212 4.4212 6.6765 6.6765 6.8445 6.8445 6.8929 6.8929 7.0900 7.0900 8.0819 8.0819 8.3439 8.3439 8.4823 8.4823 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 0.1177-0.5280 ( 9218 PWs) bands (ev): -26.2053 -26.2053 -26.2053 -26.2053 -26.1850 -26.1850 -26.1850 -26.1850 -9.9567 -9.9567 -9.9467 -9.9467 -9.9159 -9.9159 -9.9040 -9.9040 -9.7105 -9.7105 -9.6965 -9.6965 -9.6499 -9.6499 -9.6264 -9.6264 -9.5924 -9.5924 -9.5910 -9.5910 -9.5194 -9.5194 -9.5132 -9.5132 -3.5622 -3.5622 -3.5617 -3.5617 1.6637 1.6637 1.6639 1.6639 2.3160 2.3160 2.3314 2.3314 2.4624 2.4624 2.4871 2.4871 2.7727 2.7727 2.7729 2.7729 2.8369 2.8369 2.8647 2.8647 3.0202 3.0202 3.0275 3.0275 3.7783 3.7783 3.8594 3.8594 4.0470 4.0470 4.1527 4.1527 6.7083 6.7083 6.7135 6.7135 7.3037 7.3037 7.3196 7.3196 8.3391 8.3391 8.3426 8.3426 9.0069 9.0072 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 =-0.5000-0.6620 0.0000 ( 9178 PWs) bands (ev): -26.2051 -26.2051 -26.2033 -26.2033 -26.2005 -26.2005 -26.1716 -26.1716 -9.9688 -9.9688 -9.9183 -9.9183 -9.9002 -9.9002 -9.8925 -9.8925 -9.7388 -9.7388 -9.6741 -9.6741 -9.6606 -9.6606 -9.6411 -9.6411 -9.6311 -9.6311 -9.5517 -9.5517 -9.5310 -9.5310 -9.5074 -9.5074 -3.8397 -3.8397 -3.3031 -3.3031 1.3797 1.3797 1.6190 1.6190 2.2447 2.2447 2.4150 2.4150 2.5718 2.5718 2.6856 2.6856 2.7780 2.7780 2.8312 2.8312 2.9030 2.9030 2.9410 2.9410 3.0510 3.0510 3.1664 3.1664 3.6789 3.6789 3.9525 3.9525 3.9742 3.9742 4.6104 4.6104 6.0416 6.0416 6.7752 6.7752 6.8120 6.8120 7.3584 7.3584 7.8200 7.8200 8.2441 8.2441 8.2648 8.2648 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 =-0.5000-0.6620 0.2640 ( 9212 PWs) bands (ev): -26.2048 -26.2048 -26.2036 -26.2036 -26.1963 -26.1963 -26.1759 -26.1759 -9.9608 -9.9608 -9.9333 -9.9333 -9.9165 -9.9165 -9.9015 -9.9015 -9.7251 -9.7251 -9.6730 -9.6730 -9.6528 -9.6528 -9.6310 -9.6310 -9.6266 -9.6266 -9.5635 -9.5635 -9.5252 -9.5252 -9.5113 -9.5113 -3.7537 -3.7537 -3.3709 -3.3709 1.5403 1.5403 1.6965 1.6965 2.2863 2.2863 2.4794 2.4794 2.4990 2.4990 2.6216 2.6216 2.7307 2.7307 2.8227 2.8227 2.8522 2.8522 2.9545 2.9545 3.0489 3.0489 3.2281 3.2281 3.2727 3.2727 3.6208 3.6208 3.9594 3.9594 4.4040 4.4040 6.7900 6.7900 7.1526 7.1526 7.1958 7.1958 7.3982 7.3982 7.7185 7.7185 8.4571 8.4572 8.5505 8.5506 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 =-0.5000-0.6620-0.5280 ( 9220 PWs) bands (ev): -26.2042 -26.2042 -26.2042 -26.2042 -26.1861 -26.1861 -26.1861 -26.1861 -9.9562 -9.9562 -9.9562 -9.9562 -9.9127 -9.9127 -9.9127 -9.9127 -9.6985 -9.6985 -9.6985 -9.6985 -9.6313 -9.6313 -9.6313 -9.6313 -9.5997 -9.5997 -9.5997 -9.5997 -9.5145 -9.5145 -9.5145 -9.5145 -3.5535 -3.5535 -3.5535 -3.5535 1.8451 1.8451 1.8451 1.8451 2.2732 2.2732 2.2732 2.2732 2.4455 2.4455 2.4455 2.4455 2.7864 2.7864 2.7864 2.7864 2.8611 2.8611 2.8611 2.8611 3.0186 3.0186 3.0186 3.0186 3.6154 3.6154 3.6154 3.6154 3.8267 3.8267 3.8267 3.8267 7.2473 7.2473 7.2473 7.2473 7.9414 7.9414 7.9414 7.9414 8.3413 8.3413 8.3413 8.3413 8.6126 8.6126 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 5.2066 ev ! total energy = -520.57450536 Ry Harris-Foulkes estimate = -520.57450537 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.62920397 Ry hartree contribution = 166.98060127 Ry xc contribution = -158.83353768 Ry ewald contribution = -275.09236499 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2CuSb.save init_run : 3.96s CPU 4.08s WALL ( 1 calls) electrons : 101.93s CPU 103.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 3.58s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 87.16s CPU 88.11s WALL ( 10 calls) sum_band : 13.43s CPU 13.57s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.36s CPU 1.37s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 630 calls) cegterg : 83.91s CPU 84.78s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.71s CPU 2.71s WALL ( 300 calls) addusdens : 0.79s CPU 0.80s WALL ( 10 calls) Called by *egterg: h_psi : 53.60s CPU 54.46s WALL ( 1426 calls) s_psi : 5.49s CPU 5.51s WALL ( 1426 calls) g_psi : 0.09s CPU 0.07s WALL ( 1096 calls) cdiaghg : 20.88s CPU 20.92s WALL ( 1366 calls) cegterg:over : 2.80s CPU 2.74s WALL ( 1096 calls) cegterg:upda : 1.85s CPU 1.87s WALL ( 1096 calls) cegterg:last : 0.70s CPU 0.67s WALL ( 300 calls) cdiaghg:chol : 0.84s CPU 0.92s WALL ( 1366 calls) cdiaghg:inve : 0.58s CPU 0.60s WALL ( 1366 calls) cdiaghg:para : 1.11s CPU 1.20s WALL ( 2732 calls) Called by h_psi: h_psi:vloc : 45.20s CPU 46.01s WALL ( 1426 calls) h_psi:vnl : 8.32s CPU 8.34s WALL ( 1426 calls) add_vuspsi : 4.40s CPU 4.48s WALL ( 1426 calls) General routines calbec : 5.31s CPU 5.22s WALL ( 1726 calls) fft : 0.15s CPU 0.13s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 51.50s CPU 52.44s WALL ( 321896 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 34.38s CPU 35.06s WALL ( 322280 calls) PWSCF : 1m53.60s CPU 1m56.95s WALL This run was terminated on: 16:12:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=