Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:20:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 53 14 9455 4159 592 Max 94 54 15 9462 4198 603 Sum 3357 1941 529 340485 150551 21493 bravais-lattice index = 14 lattice parameter (alat) = 11.4064 a.u. unit-cell volume = 3456.6022 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.406386 celldm(2)= 1.000000 celldm(3)= 2.329192 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.329192 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.429334 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Ni 10.00 58.69340 Ni( 1.00) 8 Sym. Ops. (no inversion) found ( 6 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 ) ( -1.1645958 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5822979 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5822979 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1645958 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5822979 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5822979 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1431112), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1431112), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1431112), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1431112), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1431112), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1431112), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 340485 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 150551 G-vectors FFT dimensions: ( 50, 50, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.78 Mb ( 1050, 236) NL pseudopotentials 5.26 Mb ( 525, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9459) G-vector shells 0.03 Mb ( 4553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.12 Mb ( 1050, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 4.72 Mb ( 656, 2, 236) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 195.77299, renormalised to 196.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 14.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 47.0 secs total energy = -1363.21603217 Ry Harris-Foulkes estimate = -1369.03441326 Ry estimated scf accuracy < 7.29204115 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.6 total cpu time spent up to now is 97.0 secs total energy = -1354.26590600 Ry Harris-Foulkes estimate = -1374.68639924 Ry estimated scf accuracy < 80.91618666 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.0 total cpu time spent up to now is 135.6 secs total energy = -1366.26303094 Ry Harris-Foulkes estimate = -1370.81649402 Ry estimated scf accuracy < 19.16128689 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 3.0 total cpu time spent up to now is 161.3 secs total energy = -1367.49147567 Ry Harris-Foulkes estimate = -1367.57779755 Ry estimated scf accuracy < 1.89462172 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 186.4 secs total energy = -1367.32494933 Ry Harris-Foulkes estimate = -1367.61427821 Ry estimated scf accuracy < 1.35855280 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 207.7 secs total energy = -1367.39112521 Ry Harris-Foulkes estimate = -1367.41125929 Ry estimated scf accuracy < 0.37866991 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.6 total cpu time spent up to now is 234.8 secs total energy = -1367.39552488 Ry Harris-Foulkes estimate = -1367.42696705 Ry estimated scf accuracy < 0.33868488 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 2.1 total cpu time spent up to now is 257.3 secs total energy = -1367.39517153 Ry Harris-Foulkes estimate = -1367.41084453 Ry estimated scf accuracy < 0.15708074 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 5.3 total cpu time spent up to now is 284.5 secs total energy = -1367.37790399 Ry Harris-Foulkes estimate = -1367.39940799 Ry estimated scf accuracy < 0.08922403 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-05, avg # of iterations = 3.5 total cpu time spent up to now is 310.2 secs total energy = -1367.38004102 Ry Harris-Foulkes estimate = -1367.38393282 Ry estimated scf accuracy < 0.01901643 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 9.6 total cpu time spent up to now is 353.9 secs total energy = -1367.38465433 Ry Harris-Foulkes estimate = -1367.38462785 Ry estimated scf accuracy < 0.00049811 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.54E-07, avg # of iterations = 6.2 total cpu time spent up to now is 392.4 secs total energy = -1367.38475626 Ry Harris-Foulkes estimate = -1367.38477382 Ry estimated scf accuracy < 0.00058059 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 413.7 secs total energy = -1367.38465082 Ry Harris-Foulkes estimate = -1367.38476670 Ry estimated scf accuracy < 0.00043067 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 2.2 total cpu time spent up to now is 437.2 secs total energy = -1367.38467333 Ry Harris-Foulkes estimate = -1367.38468413 Ry estimated scf accuracy < 0.00004862 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 4.0 total cpu time spent up to now is 467.4 secs total energy = -1367.38468775 Ry Harris-Foulkes estimate = -1367.38468797 Ry estimated scf accuracy < 0.00000068 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 5.5 total cpu time spent up to now is 508.2 secs total energy = -1367.38468821 Ry Harris-Foulkes estimate = -1367.38468846 Ry estimated scf accuracy < 0.00000077 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 529.6 secs total energy = -1367.38468824 Ry Harris-Foulkes estimate = -1367.38468827 Ry estimated scf accuracy < 0.00000012 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-11, avg # of iterations = 4.0 total cpu time spent up to now is 562.2 secs total energy = -1367.38468831 Ry Harris-Foulkes estimate = -1367.38468832 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.2 total cpu time spent up to now is 583.6 secs total energy = -1367.38468830 Ry Harris-Foulkes estimate = -1367.38468831 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 613.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18857 PWs) bands (ev): -25.1484 -25.1484 -25.1417 -25.1417 -25.1417 -25.1417 -25.1354 -25.1354 -24.6200 -24.6200 -24.6185 -24.6185 -24.6014 -24.6014 -24.6014 -24.6014 -24.5945 -24.5945 -24.5945 -24.5945 -24.5821 -24.5821 -24.5702 -24.5702 -11.6437 -11.6437 -11.5864 -11.5864 -11.5864 -11.5864 -11.5305 -11.5305 -11.4056 -11.4056 -11.4055 -11.4055 -11.4028 -11.4028 -11.4021 -11.4021 -8.9568 -8.9568 -8.9563 -8.9563 -8.9495 -8.9495 -8.9201 -8.9201 -8.7125 -8.7125 -8.7059 -8.7059 -8.6963 -8.6963 -8.6891 -8.6891 -8.5834 -8.5834 -8.5215 -8.5215 -8.5004 -8.5004 -8.4914 -8.4914 -8.3757 -8.3757 -8.3132 -8.3132 -8.2716 -8.2716 -8.2592 -8.2592 -8.2217 -8.2217 -8.2148 -8.2148 -8.1656 -8.1656 -8.1382 -8.1382 -8.1234 -8.1234 -8.0709 -8.0709 -8.0708 -8.0708 -8.0545 -8.0545 -8.0506 -8.0506 -7.9846 -7.9846 -7.9819 -7.9819 -7.9714 -7.9714 -7.9616 -7.9616 -7.9581 -7.9581 -7.9511 -7.9511 -7.9168 -7.9168 -7.9094 -7.9094 -7.8808 -7.8808 -7.8474 -7.8474 -7.8354 -7.8354 1.0384 1.0384 1.0832 1.0832 1.0834 1.0834 1.1188 1.1188 2.1668 2.1668 2.3488 2.3488 2.3488 2.3488 2.4552 2.4552 2.4596 2.4596 2.4684 2.4684 2.4685 2.4685 2.5123 2.5123 2.8367 2.8367 2.9098 2.9098 2.9102 2.9102 3.1568 3.1568 3.1626 3.1626 3.1812 3.1812 3.2041 3.2041 3.2217 3.2217 3.2277 3.2277 3.2555 3.2555 3.2579 3.2579 3.3006 3.3006 4.1769 4.1769 4.5217 4.5217 4.6029 4.6029 4.6034 4.6034 4.9459 4.9459 4.9824 4.9824 4.9841 4.9841 4.9850 4.9850 5.1400 5.1400 5.1618 5.1618 5.1654 5.1654 5.1661 5.1661 5.8334 5.8334 5.9030 5.9030 5.9031 5.9031 5.9503 5.9503 5.9807 5.9807 5.9911 5.9911 5.9953 5.9953 6.0324 6.0324 7.4885 7.4885 7.6869 7.6869 7.6879 7.6879 8.5600 8.5600 8.6845 8.6845 8.6931 8.6931 8.7030 8.7030 8.8510 8.8510 8.8840 8.8840 9.2210 9.2210 9.2216 9.2216 9.2433 9.2433 10.0072 10.0072 10.1206 10.1206 10.1930 10.1930 10.1934 10.1934 10.6011 10.6011 10.9690 10.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.9739 0.9739 0.7995 0.7995 0.6494 0.6494 0.5773 0.5773 0.0817 0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1431 ( 18842 PWs) bands (ev): -25.1475 -25.1475 -25.1450 -25.1450 -25.1385 -25.1385 -25.1362 -25.1362 -24.6175 -24.6175 -24.6153 -24.6153 -24.6108 -24.6108 -24.6065 -24.6065 -24.5918 -24.5918 -24.5847 -24.5847 -24.5824 -24.5824 -24.5735 -24.5735 -11.6359 -11.6359 -11.6149 -11.6148 -11.5583 -11.5583 -11.5379 -11.5379 -11.4062 -11.4061 -11.4047 -11.4044 -11.4037 -11.4031 -11.4020 -11.4017 -8.9606 -8.9588 -8.9557 -8.9547 -8.9449 -8.9381 -8.9292 -8.9250 -8.7090 -8.7084 -8.7079 -8.6998 -8.6993 -8.6977 -8.6931 -8.6919 -8.5671 -8.5665 -8.5384 -8.5296 -8.5113 -8.5011 -8.4877 -8.4859 -8.3757 -8.3562 -8.3406 -8.3211 -8.2965 -8.2962 -8.2650 -8.2596 -8.2048 -8.2017 -8.1797 -8.1718 -8.1629 -8.1591 -8.1518 -8.1434 -8.1415 -8.1383 -8.1248 -8.0995 -8.0562 -8.0538 -8.0533 -8.0519 -8.0330 -8.0287 -8.0271 -8.0227 -7.9693 -7.9666 -7.9634 -7.9570 -7.9528 -7.9526 -7.9502 -7.9468 -7.9304 -7.9296 -7.9065 -7.9020 -7.8995 -7.8947 -7.8895 -7.8828 -7.8700 -7.8666 -7.8585 -7.8561 1.0449 1.0450 1.0619 1.0621 1.1022 1.1024 1.1146 1.1147 2.1932 2.1932 2.2620 2.2620 2.4242 2.4251 2.4532 2.4572 2.4573 2.4622 2.4632 2.4684 2.4702 2.4733 2.4947 2.4966 2.8374 2.8377 2.8527 2.8530 3.0266 3.0270 3.1562 3.1578 3.1675 3.1675 3.1697 3.1708 3.1860 3.1889 3.1956 3.2000 3.2363 3.2367 3.2457 3.2513 3.2515 3.2555 3.2572 3.2580 4.2974 4.2974 4.4985 4.4987 4.5453 4.5456 4.5940 4.5945 4.9528 4.9529 4.9687 4.9692 4.9855 4.9861 4.9880 4.9885 5.1444 5.1452 5.1555 5.1565 5.1636 5.1641 5.1671 5.1677 5.8440 5.8441 5.8710 5.8712 5.9282 5.9290 5.9441 5.9451 5.9801 5.9816 5.9816 5.9856 6.0089 6.0111 6.0257 6.0264 7.4659 7.4663 7.4834 7.4842 8.0697 8.0713 8.4300 8.4329 8.6785 8.6860 8.6927 8.6968 8.7268 8.7331 8.8012 8.8029 8.9172 8.9173 9.0422 9.0426 9.2738 9.2747 9.3160 9.3168 10.0674 10.0674 10.0858 10.0864 10.1214 10.1218 10.2721 10.2728 10.6624 10.6626 10.8182 10.8185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9947 0.9944 0.9832 0.9820 0.8058 0.7886 0.7881 0.7350 0.3335 0.2994 0.1273 0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 18823 PWs) bands (ev): -25.1465 -25.1465 -25.1411 -25.1411 -25.1407 -25.1407 -25.1357 -25.1357 -24.6210 -24.6210 -24.6199 -24.6199 -24.6012 -24.6012 -24.6009 -24.6009 -24.5955 -24.5955 -24.5954 -24.5954 -24.5809 -24.5809 -24.5713 -24.5713 -11.6783 -11.6782 -11.6375 -11.6372 -11.6367 -11.6364 -11.6003 -11.6002 -11.3525 -11.3519 -11.3482 -11.3468 -11.3441 -11.3426 -11.3371 -11.3368 -8.9605 -8.9582 -8.9504 -8.9474 -8.9466 -8.9433 -8.9266 -8.9260 -8.7275 -8.7219 -8.7201 -8.7153 -8.7148 -8.7087 -8.7058 -8.7005 -8.5540 -8.5495 -8.5181 -8.5176 -8.5014 -8.5006 -8.4941 -8.4879 -8.3699 -8.3681 -8.3239 -8.3218 -8.2847 -8.2731 -8.2579 -8.2487 -8.2353 -8.2313 -8.2072 -8.1961 -8.1575 -8.1547 -8.1498 -8.1461 -8.1319 -8.1296 -8.0744 -8.0622 -8.0606 -8.0590 -8.0575 -8.0517 -8.0486 -8.0390 -7.9951 -7.9907 -7.9833 -7.9797 -7.9774 -7.9741 -7.9639 -7.9570 -7.9517 -7.9490 -7.9484 -7.9418 -7.9340 -7.9298 -7.9216 -7.9148 -7.9006 -7.8981 -7.8482 -7.8477 -7.8399 -7.8394 1.1209 1.1211 1.1592 1.1596 1.1596 1.1599 1.1898 1.1899 2.2070 2.2078 2.3463 2.3494 2.3590 2.3622 2.4337 2.4349 2.4381 2.4451 2.4467 2.4473 2.4530 2.4636 2.4951 2.4957 2.9131 2.9143 2.9170 2.9222 2.9270 2.9305 3.0317 3.0322 3.0590 3.0601 3.0690 3.0704 3.0852 3.0875 3.1843 3.1868 3.2112 3.2172 3.2294 3.2394 3.2425 3.2533 3.2785 3.2822 4.2923 4.2928 4.5348 4.5361 4.6021 4.6068 4.6156 4.6198 4.9520 4.9521 4.9799 4.9809 4.9826 4.9830 4.9872 4.9878 5.1421 5.1421 5.1601 5.1602 5.1613 5.1621 5.1660 5.1663 5.8528 5.8574 5.9099 5.9120 5.9149 5.9174 5.9450 5.9476 5.9764 5.9843 5.9924 6.0026 6.0093 6.0125 6.0275 6.0301 7.5488 7.5490 7.7457 7.7476 7.7564 7.7585 8.2690 8.2691 8.6875 8.6982 8.7075 8.7176 8.8298 8.8302 8.9704 8.9719 9.2244 9.2257 9.2306 9.2327 9.3660 9.3713 9.3878 9.3897 10.0879 10.0884 10.0996 10.0996 10.2108 10.2118 10.2128 10.2154 10.5044 10.5069 10.8448 10.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9984 0.9980 0.9976 0.9821 0.9784 0.8455 0.7538 0.6272 0.4433 0.3278 0.2776 0.1131 0.0953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1431 ( 18837 PWs) bands (ev): -25.1457 -25.1457 -25.1437 -25.1437 -25.1382 -25.1382 -25.1363 -25.1363 -24.6185 -24.6185 -24.6170 -24.6170 -24.6105 -24.6105 -24.6074 -24.6074 -24.5911 -24.5911 -24.5841 -24.5841 -24.5830 -24.5830 -24.5746 -24.5746 -11.6725 -11.6725 -11.6571 -11.6571 -11.6180 -11.6180 -11.6049 -11.6049 -11.3519 -11.3514 -11.3495 -11.3489 -11.3414 -11.3407 -11.3383 -11.3380 -8.9600 -8.9585 -8.9506 -8.9497 -8.9421 -8.9374 -8.9322 -8.9288 -8.7240 -8.7219 -8.7189 -8.7172 -8.7127 -8.7091 -8.7062 -8.7024 -8.5462 -8.5436 -8.5263 -8.5190 -8.5083 -8.5011 -8.4898 -8.4877 -8.3663 -8.3526 -8.3329 -8.3168 -8.3067 -8.3045 -8.2729 -8.2693 -8.2049 -8.2001 -8.1848 -8.1794 -8.1611 -8.1560 -8.1552 -8.1528 -8.1370 -8.1294 -8.1096 -8.0984 -8.0595 -8.0546 -8.0533 -8.0458 -8.0289 -8.0199 -8.0166 -8.0105 -7.9806 -7.9761 -7.9688 -7.9661 -7.9541 -7.9512 -7.9494 -7.9462 -7.9313 -7.9272 -7.9201 -7.9191 -7.9069 -7.9010 -7.8993 -7.8955 -7.8717 -7.8690 -7.8588 -7.8575 1.1266 1.1267 1.1412 1.1414 1.1757 1.1759 1.1862 1.1863 2.2293 2.2301 2.2862 2.2870 2.4055 2.4077 2.4291 2.4328 2.4369 2.4393 2.4413 2.4432 2.4679 2.4723 2.4873 2.4882 2.9022 2.9027 2.9084 2.9091 2.9764 2.9770 3.0197 3.0204 3.0620 3.0629 3.0676 3.0679 3.1018 3.1038 3.1556 3.1568 3.2158 3.2202 3.2251 3.2305 3.2483 3.2547 3.2612 3.2654 4.3739 4.3745 4.5151 4.5167 4.5687 4.5706 4.6043 4.6053 4.9577 4.9580 4.9710 4.9717 4.9843 4.9847 4.9872 4.9879 5.1456 5.1461 5.1546 5.1553 5.1620 5.1623 5.1655 5.1658 5.8617 5.8662 5.8850 5.8891 5.9308 5.9336 5.9431 5.9453 5.9784 5.9830 5.9915 5.9963 6.0149 6.0173 6.0244 6.0269 7.5426 7.5429 7.5778 7.5781 8.0375 8.0385 8.2266 8.2276 8.6992 8.7022 8.7432 8.7442 8.8049 8.8084 9.0009 9.0064 9.0434 9.0462 9.1762 9.1775 9.4092 9.4109 9.4621 9.4631 10.0624 10.0633 10.0884 10.0893 10.1912 10.1922 10.2948 10.2959 10.5599 10.5618 10.7163 10.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9997 0.9936 0.9922 0.9844 0.9817 0.8249 0.7705 0.6435 0.5575 0.2442 0.2126 0.1378 0.1176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 18775 PWs) bands (ev): -25.1425 -25.1425 -25.1404 -25.1404 -25.1388 -25.1388 -25.1369 -25.1369 -24.6225 -24.6225 -24.6221 -24.6221 -24.6006 -24.6006 -24.6003 -24.6003 -24.5973 -24.5973 -24.5971 -24.5971 -24.5778 -24.5778 -24.5742 -24.5742 -11.7073 -11.7073 -11.6920 -11.6914 -11.6902 -11.6896 -11.6782 -11.6782 -11.2862 -11.2849 -11.2839 -11.2820 -11.2760 -11.2743 -11.2724 -11.2714 -8.9577 -8.9542 -8.9502 -8.9441 -8.9420 -8.9371 -8.9359 -8.9338 -8.7481 -8.7445 -8.7383 -8.7351 -8.7256 -8.7226 -8.7203 -8.7199 -8.5143 -8.5121 -8.5098 -8.5075 -8.4972 -8.4948 -8.4881 -8.4871 -8.3499 -8.3493 -8.3403 -8.3367 -8.3046 -8.2991 -8.2440 -8.2414 -8.2321 -8.2317 -8.2099 -8.2029 -8.1718 -8.1657 -8.1637 -8.1599 -8.1138 -8.1102 -8.0833 -8.0792 -8.0701 -8.0648 -8.0508 -8.0475 -8.0198 -8.0154 -7.9998 -7.9952 -7.9941 -7.9845 -7.9749 -7.9728 -7.9669 -7.9631 -7.9496 -7.9490 -7.9435 -7.9408 -7.9402 -7.9370 -7.9328 -7.9313 -7.9261 -7.9203 -7.8480 -7.8473 -7.8457 -7.8444 1.2851 1.2852 1.3024 1.3026 1.3031 1.3032 1.3151 1.3151 2.2982 2.3010 2.3349 2.3405 2.3539 2.3602 2.3911 2.3978 2.4123 2.4172 2.4260 2.4305 2.4400 2.4453 2.4638 2.4695 2.8210 2.8232 2.8250 2.8269 2.8666 2.8671 2.8681 2.8689 2.9866 2.9950 2.9989 3.0075 3.0707 3.0710 3.1136 3.1143 3.1318 3.1328 3.2084 3.2084 3.2377 3.2391 3.2554 3.2559 4.4674 4.4675 4.5365 4.5401 4.6041 4.6145 4.6267 4.6342 4.9647 4.9650 4.9763 4.9769 4.9774 4.9777 4.9894 4.9900 5.1482 5.1484 5.1555 5.1556 5.1567 5.1572 5.1654 5.1656 5.8964 5.8998 5.9215 5.9297 5.9300 5.9371 5.9402 5.9417 5.9841 5.9906 6.0095 6.0102 6.0145 6.0200 6.0307 6.0341 7.7410 7.7414 7.8287 7.8312 7.8415 7.8444 7.9997 8.0003 8.7815 8.7845 8.7968 8.8002 9.1097 9.1102 9.1918 9.1926 9.2962 9.2999 9.3594 9.3596 9.4366 9.4372 9.4933 9.4967 10.2308 10.2329 10.2773 10.2798 10.3101 10.3107 10.3344 10.3367 10.4598 10.4634 10.6644 10.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9993 0.9968 0.9941 0.9940 0.9899 0.9874 0.9859 0.7566 0.6585 0.3246 0.3132 0.2493 0.1810 0.0915 0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1431 ( 18790 PWs) bands (ev): -25.1422 -25.1422 -25.1412 -25.1412 -25.1380 -25.1380 -25.1372 -25.1372 -24.6200 -24.6200 -24.6195 -24.6195 -24.6102 -24.6102 -24.6090 -24.6090 -24.5890 -24.5890 -24.5862 -24.5862 -24.5807 -24.5807 -24.5773 -24.5773 -11.7049 -11.7049 -11.6987 -11.6986 -11.6840 -11.6839 -11.6797 -11.6796 -11.2855 -11.2847 -11.2841 -11.2833 -11.2746 -11.2738 -11.2729 -11.2723 -8.9562 -8.9545 -8.9482 -8.9454 -8.9410 -8.9393 -8.9352 -8.9346 -8.7458 -8.7437 -8.7395 -8.7380 -8.7246 -8.7234 -8.7205 -8.7195 -8.5151 -8.5133 -8.5060 -8.5027 -8.5012 -8.4929 -8.4902 -8.4884 -8.3460 -8.3401 -8.3321 -8.3204 -8.3146 -8.3117 -8.2776 -8.2765 -8.2167 -8.2140 -8.2056 -8.2000 -8.1713 -8.1651 -8.1635 -8.1613 -8.1061 -8.1056 -8.0869 -8.0826 -8.0751 -8.0716 -8.0581 -8.0485 -8.0257 -8.0101 -8.0086 -7.9970 -7.9874 -7.9844 -7.9785 -7.9724 -7.9528 -7.9512 -7.9490 -7.9455 -7.9414 -7.9402 -7.9350 -7.9333 -7.9212 -7.9187 -7.8995 -7.8988 -7.8738 -7.8729 -7.8593 -7.8587 1.2878 1.2879 1.2946 1.2947 1.3096 1.3097 1.3137 1.3138 2.3078 2.3107 2.3259 2.3292 2.3651 2.3689 2.3823 2.3863 2.4133 2.4148 2.4270 2.4293 2.4449 2.4456 2.4619 2.4643 2.8280 2.8290 2.8329 2.8338 2.8649 2.8654 2.8667 2.8674 2.9933 2.9966 3.0236 3.0275 3.0323 3.0346 3.0775 3.0792 3.1700 3.1706 3.2092 3.2100 3.2379 3.2387 3.2531 3.2532 4.4978 4.4980 4.5390 4.5420 4.5938 4.5996 4.6126 4.6161 4.9674 4.9677 4.9738 4.9742 4.9794 4.9796 4.9858 4.9862 5.1493 5.1494 5.1535 5.1537 5.1579 5.1583 5.1630 5.1630 5.9021 5.9051 5.9161 5.9195 5.9334 5.9346 5.9418 5.9430 5.9898 5.9948 6.0068 6.0094 6.0151 6.0172 6.0246 6.0273 7.7452 7.7463 7.7697 7.7708 7.9341 7.9342 7.9889 7.9894 8.8249 8.8259 8.8826 8.8833 9.0278 9.0284 9.1686 9.1729 9.2546 9.2553 9.3186 9.3193 9.4568 9.4571 9.4886 9.4909 10.2152 10.2162 10.2392 10.2410 10.2977 10.2991 10.3455 10.3469 10.4784 10.4812 10.5934 10.5973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.9978 0.9972 0.9923 0.9916 0.9858 0.9845 0.6701 0.5858 0.3689 0.3259 0.2413 0.2145 0.1361 0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 18860 PWs) bands (ev): -25.1448 -25.1448 -25.1401 -25.1401 -25.1401 -25.1401 -25.1357 -25.1357 -24.6218 -24.6218 -24.6210 -24.6210 -24.6011 -24.6011 -24.6007 -24.6007 -24.5970 -24.5970 -24.5959 -24.5959 -24.5800 -24.5800 -24.5722 -24.5722 -11.7028 -11.7026 -11.6896 -11.6894 -11.5983 -11.5982 -11.5877 -11.5877 -11.3945 -11.3945 -11.3929 -11.3929 -11.2807 -11.2805 -11.2791 -11.2789 -8.9589 -8.9547 -8.9444 -8.9441 -8.9422 -8.9385 -8.9286 -8.9281 -8.7416 -8.7341 -8.7338 -8.7257 -8.7234 -8.7183 -8.7149 -8.7095 -8.5358 -8.5325 -8.5142 -8.5134 -8.4911 -8.4898 -8.4807 -8.4795 -8.3563 -8.3544 -8.3236 -8.3223 -8.2862 -8.2743 -8.2526 -8.2497 -8.2416 -8.2355 -8.2028 -8.1872 -8.1596 -8.1592 -8.1536 -8.1500 -8.1308 -8.1256 -8.0692 -8.0652 -8.0620 -8.0567 -8.0510 -8.0410 -8.0370 -8.0285 -8.0035 -7.9964 -7.9956 -7.9900 -7.9758 -7.9745 -7.9682 -7.9657 -7.9535 -7.9513 -7.9456 -7.9427 -7.9348 -7.9321 -7.9247 -7.9220 -7.9163 -7.9142 -7.8511 -7.8502 -7.8452 -7.8447 1.0761 1.0761 1.0833 1.0834 1.3020 1.3022 1.3025 1.3027 2.2439 2.2451 2.3333 2.3340 2.3773 2.3784 2.3997 2.4001 2.4104 2.4117 2.4180 2.4195 2.4545 2.4572 2.4852 2.4860 2.8316 2.8320 2.8424 2.8425 2.9455 2.9465 2.9884 2.9887 3.0613 3.0618 3.1346 3.1354 3.1563 3.1573 3.1744 3.1749 3.1938 3.1951 3.2015 3.2020 3.2498 3.2500 3.2811 3.2819 4.3679 4.3687 4.5408 4.5409 4.6073 4.6078 4.6250 4.6257 4.9542 4.9546 4.9783 4.9786 4.9805 4.9808 4.9869 4.9881 5.1379 5.1385 5.1578 5.1579 5.1587 5.1589 5.1646 5.1648 5.8689 5.8719 5.8978 5.8985 5.9279 5.9282 5.9386 5.9406 5.9719 5.9745 5.9828 5.9839 6.0218 6.0237 6.0244 6.0290 7.5677 7.5678 7.7255 7.7255 7.9666 7.9667 8.4482 8.4490 8.6911 8.6928 8.7422 8.7516 8.7691 8.7801 9.0462 9.0499 9.2340 9.2340 9.3816 9.3847 9.4336 9.4342 9.4915 9.4947 10.0229 10.0249 10.0976 10.0983 10.1855 10.1855 10.3974 10.3985 10.4015 10.4017 10.5064 10.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.9948 0.9947 0.9888 0.9870 0.8839 0.8627 0.7735 0.7583 0.1628 0.1448 0.1383 0.1023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.1431 ( 18804 PWs) bands (ev): -25.1441 -25.1441 -25.1424 -25.1424 -25.1379 -25.1379 -25.1363 -25.1363 -24.6193 -24.6193 -24.6182 -24.6182 -24.6108 -24.6108 -24.6083 -24.6083 -24.5906 -24.5906 -24.5846 -24.5846 -24.5826 -24.5826 -24.5754 -24.5754 -11.6997 -11.6996 -11.6932 -11.6930 -11.5954 -11.5953 -11.5901 -11.5901 -11.3941 -11.3941 -11.3933 -11.3933 -11.2803 -11.2802 -11.2794 -11.2793 -8.9569 -8.9544 -8.9458 -8.9457 -8.9394 -8.9353 -8.9326 -8.9296 -8.7378 -8.7333 -8.7318 -8.7281 -8.7228 -8.7179 -8.7161 -8.7118 -8.5325 -8.5309 -8.5147 -8.5137 -8.4932 -8.4920 -8.4805 -8.4784 -8.3530 -8.3414 -8.3245 -8.3114 -8.3054 -8.3030 -8.2754 -8.2727 -8.2098 -8.2052 -8.1900 -8.1789 -8.1677 -8.1642 -8.1579 -8.1557 -8.1255 -8.1197 -8.1003 -8.0920 -8.0599 -8.0538 -8.0440 -8.0405 -8.0303 -8.0275 -8.0060 -8.0045 -7.9884 -7.9849 -7.9737 -7.9724 -7.9564 -7.9544 -7.9508 -7.9490 -7.9372 -7.9344 -7.9256 -7.9229 -7.9202 -7.9113 -7.9031 -7.9008 -7.8738 -7.8714 -7.8628 -7.8622 1.0779 1.0779 1.0815 1.0816 1.3022 1.3023 1.3025 1.3026 2.2610 2.2622 2.3021 2.3032 2.3917 2.3943 2.4026 2.4036 2.4063 2.4087 2.4140 2.4165 2.4640 2.4655 2.4792 2.4797 2.8344 2.8347 2.8400 2.8402 2.9546 2.9556 2.9762 2.9769 3.0841 3.0845 3.1225 3.1232 3.1595 3.1599 3.1674 3.1680 3.1982 3.1990 3.2013 3.2019 3.2508 3.2512 3.2642 3.2649 4.4294 4.4302 4.5340 4.5352 4.5780 4.5790 4.6076 4.6082 4.9593 4.9595 4.9712 4.9715 4.9823 4.9825 4.9858 4.9865 5.1422 5.1426 5.1520 5.1522 5.1599 5.1601 5.1631 5.1635 5.8754 5.8777 5.8904 5.8916 5.9287 5.9296 5.9371 5.9383 5.9742 5.9758 5.9856 5.9866 6.0203 6.0212 6.0234 6.0259 7.5801 7.5803 7.6355 7.6357 8.1530 8.1538 8.3648 8.3657 8.7086 8.7108 8.7385 8.7429 8.8330 8.8382 9.0258 9.0295 9.1687 9.1690 9.2583 9.2598 9.4975 9.4992 9.5344 9.5355 10.0105 10.0117 10.0707 10.0716 10.2218 10.2229 10.3033 10.3043 10.4994 10.5004 10.5661 10.5688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9996 0.9945 0.9942 0.9899 0.9890 0.8648 0.8508 0.7349 0.7201 0.1777 0.1689 0.1473 0.1259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 18788 PWs) bands (ev): -25.1412 -25.1412 -25.1394 -25.1394 -25.1382 -25.1382 -25.1365 -25.1365 -24.6232 -24.6232 -24.6229 -24.6229 -24.6009 -24.6009 -24.6002 -24.6002 -24.5987 -24.5987 -24.5976 -24.5976 -24.5775 -24.5775 -24.5746 -24.5746 -11.6997 -11.6996 -11.6946 -11.6944 -11.6481 -11.6480 -11.6451 -11.6450 -11.3380 -11.3378 -11.3366 -11.3364 -11.2766 -11.2764 -11.2760 -11.2757 -8.9527 -8.9477 -8.9447 -8.9395 -8.9363 -8.9337 -8.9305 -8.9297 -8.7588 -8.7536 -8.7499 -8.7451 -8.7339 -8.7306 -8.7265 -8.7248 -8.5001 -8.4983 -8.4894 -8.4887 -8.4754 -8.4738 -8.4675 -8.4640 -8.3340 -8.3317 -8.3272 -8.3249 -8.2977 -8.2903 -8.2629 -8.2619 -8.2210 -8.2157 -8.2079 -8.1947 -8.1799 -8.1716 -8.1694 -8.1643 -8.1054 -8.1011 -8.0794 -8.0767 -8.0634 -8.0562 -8.0467 -8.0459 -8.0211 -8.0175 -8.0151 -8.0055 -7.9998 -7.9885 -7.9814 -7.9786 -7.9683 -7.9636 -7.9595 -7.9559 -7.9538 -7.9521 -7.9513 -7.9463 -7.9323 -7.9304 -7.9199 -7.9193 -7.8536 -7.8531 -7.8518 -7.8511 1.1552 1.1553 1.1592 1.1593 1.3005 1.3005 1.3021 1.3021 2.3151 2.3163 2.3269 2.3303 2.3409 2.3455 2.3695 2.3749 2.3811 2.3857 2.4210 2.4226 2.4341 2.4397 2.4534 2.4539 2.8335 2.8339 2.8473 2.8477 2.9709 2.9726 3.0254 3.0262 3.0523 3.0574 3.0680 3.0735 3.1174 3.1236 3.1271 3.1356 3.1498 3.1589 3.2104 3.2109 3.2458 3.2480 3.2590 3.2606 4.4863 4.4873 4.5394 4.5404 4.6117 4.6153 4.6323 4.6351 4.9613 4.9619 4.9719 4.9725 4.9752 4.9757 4.9864 4.9872 5.1384 5.1391 5.1488 5.1491 5.1541 5.1544 5.1615 5.1619 5.8951 5.8985 5.9036 5.9073 5.9198 5.9238 5.9303 5.9341 5.9747 5.9807 5.9849 5.9916 6.0034 6.0072 6.0147 6.0170 7.7896 7.7900 7.9124 7.9130 8.0732 8.0736 8.2189 8.2196 8.7906 8.7926 8.8968 8.8988 9.0755 9.0760 9.2293 9.2300 9.3182 9.3213 9.4183 9.4202 9.4831 9.4842 9.4963 9.4991 10.0551 10.0598 10.1549 10.1591 10.2635 10.2658 10.3374 10.3395 10.3700 10.3709 10.4253 10.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9994 0.9991 0.9989 0.9972 0.9962 0.9938 0.9919 0.8610 0.7989 0.7445 0.6410 0.4283 0.3629 0.2461 0.2170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.1431 ( 18799 PWs) bands (ev): -25.1409 -25.1409 -25.1401 -25.1401 -25.1375 -25.1375 -25.1368 -25.1368 -24.6205 -24.6205 -24.6201 -24.6201 -24.6110 -24.6110 -24.6101 -24.6101 -24.5890 -24.5890 -24.5866 -24.5866 -24.5805 -24.5805 -24.5777 -24.5777 -11.6985 -11.6984 -11.6959 -11.6958 -11.6473 -11.6472 -11.6457 -11.6456 -11.3378 -11.3377 -11.3367 -11.3366 -11.2766 -11.2764 -11.2760 -11.2758 -8.9503 -8.9474 -8.9431 -8.9402 -8.9367 -8.9352 -8.9316 -8.9306 -8.7554 -8.7519 -8.7483 -8.7445 -8.7357 -8.7327 -8.7280 -8.7264 -8.4994 -8.4981 -8.4895 -8.4889 -8.4747 -8.4728 -8.4674 -8.4653 -8.3309 -8.3240 -8.3209 -8.3120 -8.3029 -8.3007 -8.2796 -8.2780 -8.2166 -8.2144 -8.2078 -8.2002 -8.1771 -8.1719 -8.1696 -8.1666 -8.0977 -8.0956 -8.0804 -8.0781 -8.0704 -8.0658 -8.0544 -8.0486 -8.0216 -8.0172 -8.0103 -8.0035 -7.9978 -7.9924 -7.9866 -7.9831 -7.9611 -7.9560 -7.9533 -7.9501 -7.9483 -7.9435 -7.9389 -7.9357 -7.9235 -7.9213 -7.9035 -7.9032 -7.8770 -7.8760 -7.8666 -7.8661 1.1562 1.1563 1.1582 1.1583 1.3009 1.3009 1.3017 1.3017 2.3184 2.3197 2.3246 2.3269 2.3475 2.3504 2.3635 2.3668 2.3881 2.3911 2.4098 2.4112 2.4420 2.4454 2.4517 2.4531 2.8366 2.8369 2.8436 2.8439 2.9856 2.9872 3.0132 3.0139 3.0616 3.0671 3.0742 3.0758 3.1006 3.1037 3.1118 3.1165 3.1796 3.1824 3.2026 3.2040 3.2493 3.2506 3.2557 3.2567 4.5158 4.5168 4.5496 4.5514 4.5953 4.5982 4.6126 4.6143 4.9639 4.9646 4.9708 4.9718 4.9757 4.9758 4.9824 4.9831 5.1417 5.1422 5.1486 5.1497 5.1517 5.1527 5.1580 5.1584 5.8966 5.8988 5.9034 5.9058 5.9209 5.9239 5.9284 5.9312 5.9767 5.9800 5.9867 5.9900 6.0050 6.0076 6.0121 6.0141 7.8129 7.8132 7.8676 7.8679 8.1383 8.1390 8.2033 8.2040 8.8357 8.8373 8.9423 8.9443 9.0164 9.0197 9.1959 9.1998 9.3200 9.3214 9.3909 9.3920 9.4918 9.4925 9.5102 9.5120 10.0219 10.0240 10.1061 10.1076 10.1693 10.1707 10.2371 10.2379 10.4673 10.4684 10.5198 10.5216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9994 0.9991 0.9990 0.9969 0.9962 0.9947 0.9935 0.8424 0.8078 0.7196 0.6672 0.3996 0.3556 0.2834 0.2547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 18768 PWs) bands (ev): -25.1387 -25.1387 -25.1375 -25.1375 -25.1375 -25.1375 -25.1364 -25.1364 -24.6243 -24.6243 -24.6241 -24.6241 -24.6015 -24.6015 -24.6010 -24.6010 -24.5995 -24.5995 -24.5987 -24.5987 -24.5766 -24.5766 -24.5755 -24.5755 -11.6567 -11.6566 -11.6556 -11.6555 -11.6180 -11.6180 -11.6153 -11.6153 -11.3800 -11.3799 -11.3763 -11.3763 -11.3324 -11.3322 -11.3302 -11.3300 -8.9439 -8.9401 -8.9386 -8.9380 -8.9268 -8.9248 -8.9247 -8.9233 -8.7718 -8.7674 -8.7662 -8.7649 -8.7407 -8.7381 -8.7374 -8.7351 -8.4567 -8.4544 -8.4503 -8.4448 -8.4398 -8.4367 -8.4335 -8.4281 -8.3116 -8.3066 -8.3049 -8.3023 -8.2955 -8.2929 -8.2795 -8.2775 -8.2106 -8.2105 -8.2094 -8.1932 -8.1907 -8.1877 -8.1827 -8.1801 -8.0858 -8.0819 -8.0754 -8.0747 -8.0669 -8.0614 -8.0576 -8.0555 -8.0279 -8.0257 -8.0158 -8.0142 -7.9980 -7.9947 -7.9930 -7.9910 -7.9843 -7.9831 -7.9699 -7.9685 -7.9634 -7.9615 -7.9548 -7.9514 -7.9278 -7.9259 -7.9170 -7.9168 -7.8610 -7.8608 -7.8604 -7.8598 1.0786 1.0786 1.0820 1.0820 1.1552 1.1553 1.1580 1.1581 2.2813 2.2820 2.2906 2.2910 2.3231 2.3240 2.3252 2.3262 2.4084 2.4086 2.4345 2.4348 2.4460 2.4490 2.4491 2.4509 2.9461 2.9470 2.9940 2.9951 3.0566 3.0569 3.0746 3.0749 3.0827 3.0834 3.1533 3.1542 3.1744 3.1745 3.2003 3.2009 3.2408 3.2420 3.2524 3.2541 3.2600 3.2607 3.2933 3.2944 4.5115 4.5126 4.5280 4.5280 4.6199 4.6207 4.6323 4.6326 4.9566 4.9575 4.9621 4.9621 4.9739 4.9742 4.9805 4.9814 5.1285 5.1289 5.1342 5.1344 5.1514 5.1514 5.1552 5.1556 5.8666 5.8667 5.8812 5.8883 5.8969 5.8983 5.8991 5.9052 5.9780 5.9798 5.9814 5.9824 5.9919 5.9920 5.9963 5.9982 8.0670 8.0672 8.2721 8.2721 8.3364 8.3372 8.6262 8.6281 8.7311 8.7323 8.9729 8.9767 8.9970 8.9991 9.2296 9.2306 9.2780 9.2801 9.3373 9.3381 9.5067 9.5072 9.5133 9.5139 10.0165 10.0216 10.0854 10.0854 10.1298 10.1315 10.2093 10.2120 10.2399 10.2415 10.4315 10.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9997 0.9995 0.9994 0.9994 0.9990 0.8294 0.8095 0.7907 0.7788 0.6352 0.6343 0.5580 0.5235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.1431 ( 18794 PWs) bands (ev): -25.1385 -25.1385 -25.1381 -25.1381 -25.1370 -25.1370 -25.1366 -25.1366 -24.6212 -24.6212 -24.6210 -24.6210 -24.6123 -24.6123 -24.6119 -24.6119 -24.5886 -24.5886 -24.5877 -24.5877 -24.5798 -24.5798 -24.5788 -24.5788 -11.6566 -11.6565 -11.6557 -11.6556 -11.6173 -11.6173 -11.6160 -11.6160 -11.3791 -11.3790 -11.3772 -11.3772 -11.3320 -11.3319 -11.3306 -11.3305 -8.9413 -8.9388 -8.9364 -8.9349 -8.9303 -8.9288 -8.9256 -8.9251 -8.7677 -8.7653 -8.7606 -8.7579 -8.7478 -8.7451 -8.7394 -8.7381 -8.4559 -8.4547 -8.4492 -8.4464 -8.4382 -8.4360 -8.4329 -8.4297 -8.3115 -8.3084 -8.2965 -8.2959 -8.2913 -8.2896 -8.2828 -8.2780 -8.2199 -8.2168 -8.2110 -8.2073 -8.1933 -8.1908 -8.1834 -8.1816 -8.0810 -8.0789 -8.0740 -8.0727 -8.0677 -8.0620 -8.0605 -8.0567 -8.0287 -8.0255 -8.0182 -8.0168 -8.0122 -8.0073 -8.0058 -8.0054 -7.9677 -7.9611 -7.9578 -7.9524 -7.9494 -7.9451 -7.9395 -7.9356 -7.9240 -7.9218 -7.9114 -7.9098 -7.8814 -7.8802 -7.8769 -7.8763 1.0794 1.0794 1.0811 1.0811 1.1559 1.1560 1.1574 1.1574 2.2902 2.2908 2.2987 2.2992 2.3105 2.3121 2.3163 2.3178 2.4159 2.4163 2.4285 2.4291 2.4471 2.4487 2.4496 2.4506 2.9631 2.9642 2.9927 2.9943 3.0393 3.0401 3.0637 3.0638 3.1051 3.1055 3.1376 3.1384 3.1842 3.1848 3.1965 3.1972 3.2474 3.2481 3.2560 3.2572 3.2615 3.2624 3.2812 3.2825 4.5389 4.5402 4.5507 4.5512 4.5971 4.5979 4.6067 4.6073 4.9585 4.9604 4.9632 4.9662 4.9707 4.9713 4.9765 4.9773 5.1324 5.1340 5.1364 5.1391 5.1456 5.1468 5.1505 5.1506 5.8731 5.8744 5.8815 5.8871 5.8949 5.8952 5.8958 5.9010 5.9779 5.9791 5.9807 5.9820 5.9922 5.9925 5.9962 5.9972 8.1118 8.1120 8.2103 8.2104 8.4160 8.4164 8.5927 8.5929 8.7247 8.7260 8.8974 8.8980 9.0271 9.0283 9.1793 9.1811 9.4035 9.4038 9.4697 9.4703 9.4995 9.5000 9.5385 9.5392 9.8690 9.8714 9.9416 9.9429 9.9997 10.0006 10.0509 10.0516 10.4567 10.4601 10.4969 10.4986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9997 0.9995 0.9995 0.9995 0.9993 0.8307 0.8172 0.7993 0.7838 0.6307 0.6265 0.5607 0.5422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9995 ev ! total energy = -1367.38468831 Ry Harris-Foulkes estimate = -1367.38468831 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -549.95784601 Ry hartree contribution = 387.18343714 Ry xc contribution = -361.96236198 Ry ewald contribution = -842.64341119 Ry smearing contrib. (-TS) = -0.00450628 Ry convergence has been achieved in 20 iterations Writing output data file K3NiO2.save init_run : 16.74s CPU 11.95s WALL ( 1 calls) electrons : 794.01s CPU 600.67s WALL ( 1 calls) Called by init_run: wfcinit : 13.64s CPU 9.99s WALL ( 1 calls) potinit : 0.28s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 609.19s CPU 499.51s WALL ( 20 calls) sum_band : 159.71s CPU 84.26s WALL ( 20 calls) v_of_rho : 0.76s CPU 0.39s WALL ( 21 calls) v_h : 0.05s CPU 0.03s WALL ( 21 calls) v_xc : 0.71s CPU 0.36s WALL ( 21 calls) newd : 23.70s CPU 14.15s WALL ( 21 calls) mix_rho : 0.64s CPU 0.33s WALL ( 20 calls) Called by c_bands: init_us_2 : 3.51s CPU 1.86s WALL ( 492 calls) cegterg : 564.03s CPU 475.95s WALL ( 240 calls) Called by sum_band: sum_band:bec : 17.98s CPU 9.12s WALL ( 240 calls) addusdens : 13.81s CPU 9.03s WALL ( 20 calls) Called by *egterg: h_psi : 316.99s CPU 230.31s WALL ( 1150 calls) s_psi : 47.69s CPU 47.55s WALL ( 1150 calls) g_psi : 0.70s CPU 0.74s WALL ( 898 calls) cdiaghg : 121.01s CPU 122.86s WALL ( 1138 calls) cegterg:over : 28.20s CPU 28.13s WALL ( 898 calls) cegterg:upda : 24.67s CPU 24.93s WALL ( 898 calls) cegterg:last : 9.92s CPU 9.93s WALL ( 240 calls) cdiaghg:chol : 8.16s CPU 8.34s WALL ( 1138 calls) cdiaghg:inve : 6.14s CPU 6.24s WALL ( 1138 calls) cdiaghg:para : 12.18s CPU 12.36s WALL ( 2276 calls) Called by h_psi: h_psi:vloc : 232.51s CPU 146.47s WALL ( 1150 calls) h_psi:vnl : 81.76s CPU 81.86s WALL ( 1150 calls) add_vuspsi : 40.70s CPU 40.89s WALL ( 1150 calls) General routines calbec : 84.95s CPU 63.30s WALL ( 1390 calls) fft : 2.07s CPU 1.08s WALL ( 635 calls) ffts : 0.23s CPU 0.11s WALL ( 164 calls) fftw : 285.06s CPU 168.41s WALL ( 679096 calls) interpolate : 0.58s CPU 0.29s WALL ( 164 calls) Parallel routines fft_scatter : 105.31s CPU 72.40s WALL ( 679895 calls) PWSCF : 13m40.42s CPU 10m44.96s WALL This run was terminated on: 1:31:30 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=