Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:20:32 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 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 165 109 29 10227 5485 759 Max 166 110 30 10230 5529 763 Sum 5953 3939 1055 368199 198313 27373 bravais-lattice index = 14 lattice parameter (alat) = 19.8062 a.u. unit-cell volume = 4704.2389 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 19.806218 celldm(2)= 0.685335 celldm(3)= 0.884744 celldm(4)= 0.054079 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 0.685335 0.000000 ) a(3) = ( 0.000000 0.047846 0.883449 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.459140 -0.079024 ) b(3) = ( 0.000000 0.000000 1.131927 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3773090), wk = 0.0740741 k( 3) = ( 0.0000000 0.4863799 -0.0263414), wk = 0.0740741 k( 4) = ( 0.0000000 0.4863799 0.3509676), wk = 0.0740741 k( 5) = ( 0.0000000 0.4863799 -0.4036504), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3773090), wk = 0.1481481 k( 8) = ( 0.3333333 0.4863799 -0.0263414), wk = 0.1481481 k( 9) = ( 0.3333333 0.4863799 0.3509676), wk = 0.1481481 k( 10) = ( 0.3333333 0.4863799 -0.4036504), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 368199 G-vectors FFT dimensions: ( 108, 75, 96) Smooth grid: 198313 G-vectors FFT dimensions: ( 90, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.07 Mb ( 1390, 192) NL pseudopotentials 8.65 Mb ( 695, 816) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.08 Mb ( 10230) G-vector shells 0.07 Mb ( 9801) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.29 Mb ( 1390, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 4.78 Mb ( 816, 2, 192) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 159.91550, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 6.3 total cpu time spent up to now is 73.2 secs total energy = -811.86414910 Ry Harris-Foulkes estimate = -812.19811527 Ry estimated scf accuracy < 0.62371711 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 4.4 total cpu time spent up to now is 105.5 secs total energy = -812.00343643 Ry Harris-Foulkes estimate = -812.05031521 Ry estimated scf accuracy < 0.09448154 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 10.0 total cpu time spent up to now is 149.3 secs total energy = -812.02436788 Ry Harris-Foulkes estimate = -812.02513327 Ry estimated scf accuracy < 0.00571822 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 7.2 total cpu time spent up to now is 187.4 secs total energy = -812.02524058 Ry Harris-Foulkes estimate = -812.02613441 Ry estimated scf accuracy < 0.00194016 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 3.5 total cpu time spent up to now is 218.2 secs total energy = -812.02570094 Ry Harris-Foulkes estimate = -812.02571154 Ry estimated scf accuracy < 0.00003659 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.2 total cpu time spent up to now is 245.3 secs total energy = -812.02571418 Ry Harris-Foulkes estimate = -812.02571365 Ry estimated scf accuracy < 0.00000250 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 275.4 secs total energy = -812.02571511 Ry Harris-Foulkes estimate = -812.02571521 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 302.9 secs total energy = -812.02571517 Ry Harris-Foulkes estimate = -812.02571518 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 330.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24867 PWs) bands (ev): -27.2081 -27.2081 -27.2078 -27.2078 -27.1919 -27.1919 -27.1916 -27.1916 -13.2697 -13.2697 -13.1751 -13.1751 -13.0972 -13.0972 -13.0965 -13.0965 -12.6837 -12.6837 -12.6464 -12.6464 -12.6365 -12.6365 -12.6202 -12.6202 -12.5829 -12.5829 -12.5453 -12.5453 -12.5442 -12.5442 -12.5355 -12.5355 -12.5276 -12.5276 -12.4702 -12.4702 -12.4659 -12.4659 -12.4553 -12.4553 -10.8619 -10.8619 -10.8522 -10.8522 -10.8402 -10.8402 -10.8311 -10.8311 -10.6062 -10.6062 -10.5995 -10.5995 -10.5932 -10.5932 -10.5850 -10.5850 -10.5763 -10.5763 -10.5727 -10.5727 -10.5630 -10.5630 -10.5520 -10.5520 -3.9131 -3.9131 -3.8880 -3.8880 -3.6692 -3.6692 -3.5861 -3.5861 -2.2332 -2.2332 -2.1675 -2.1675 -2.1546 -2.1546 -2.1365 -2.1365 -2.0750 -2.0750 -2.0015 -2.0015 -1.9751 -1.9751 -1.9171 -1.9171 -1.8892 -1.8892 -1.7093 -1.7093 -1.5971 -1.5971 -1.5629 -1.5629 -1.2478 -1.2478 -1.1007 -1.1007 -1.0530 -1.0530 -0.9542 -0.9542 -0.8849 -0.8849 -0.8719 -0.8719 -0.8500 -0.8500 -0.8130 -0.8130 -0.7603 -0.7603 -0.7496 -0.7496 -0.6572 -0.6572 -0.6075 -0.6075 -0.4836 -0.4836 -0.4749 -0.4749 -0.4253 -0.4253 -0.4098 -0.4098 -0.3290 -0.3290 -0.2249 -0.2249 -0.1624 -0.1624 -0.1319 -0.1319 -0.0870 -0.0870 -0.0064 -0.0064 0.0030 0.0030 0.0648 0.0648 0.0891 0.0891 0.1160 0.1160 0.1285 0.1285 0.1761 0.1761 0.2203 0.2203 0.2315 0.2315 0.2936 0.2936 0.3021 0.3021 5.8061 5.8061 6.9148 6.9148 7.4218 7.4218 7.5284 7.5284 7.5837 7.5837 7.6266 7.6266 7.6940 7.6940 7.8440 7.8440 7.9079 7.9080 7.9870 7.9870 8.0513 8.0513 8.0967 8.0967 8.2011 8.2011 8.2760 8.2760 8.4193 8.4193 8.4252 8.4252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3773 ( 24762 PWs) bands (ev): -27.2081 -27.2081 -27.2078 -27.2078 -27.1918 -27.1918 -27.1915 -27.1915 -13.2411 -13.2410 -13.1740 -13.1740 -13.1428 -13.1427 -13.1027 -13.1026 -12.6568 -12.6565 -12.6362 -12.6356 -12.6234 -12.6227 -12.6187 -12.6185 -12.5927 -12.5921 -12.5504 -12.5502 -12.5474 -12.5473 -12.5401 -12.5400 -12.5295 -12.5293 -12.4975 -12.4971 -12.4518 -12.4518 -12.4447 -12.4447 -10.8627 -10.8614 -10.8544 -10.8501 -10.8433 -10.8391 -10.8319 -10.8307 -10.6074 -10.6059 -10.6016 -10.5980 -10.5935 -10.5885 -10.5877 -10.5833 -10.5817 -10.5766 -10.5726 -10.5695 -10.5680 -10.5637 -10.5529 -10.5518 -3.8580 -3.8580 -3.8286 -3.8286 -3.7414 -3.7413 -3.6694 -3.6693 -2.1762 -2.1758 -2.1452 -2.1412 -2.1207 -2.1170 -2.0735 -2.0599 -2.0383 -2.0224 -2.0104 -2.0050 -1.9584 -1.9463 -1.9364 -1.9178 -1.8732 -1.8644 -1.7573 -1.7535 -1.6909 -1.6891 -1.6819 -1.6762 -1.2138 -1.2129 -1.0885 -1.0854 -1.0748 -1.0734 -1.0320 -1.0276 -0.9360 -0.9287 -0.8854 -0.8806 -0.8259 -0.8188 -0.7731 -0.7652 -0.7339 -0.7242 -0.6844 -0.6790 -0.6277 -0.6145 -0.6105 -0.6087 -0.5242 -0.5220 -0.4828 -0.4773 -0.3968 -0.3812 -0.3710 -0.3450 -0.3440 -0.3319 -0.2839 -0.2643 -0.2330 -0.2113 -0.1376 -0.1348 -0.1176 -0.1122 -0.0410 -0.0366 0.0456 0.0529 0.0643 0.0682 0.0940 0.0979 0.1054 0.1156 0.1296 0.1374 0.1926 0.1975 0.2100 0.2157 0.2320 0.2418 0.2654 0.2775 0.3119 0.3173 6.2054 6.2055 7.0203 7.0210 7.0648 7.0655 7.2823 7.2825 7.5682 7.5686 7.6501 7.6506 7.7737 7.7751 7.8139 7.8152 7.8321 7.8359 7.9133 7.9172 8.0095 8.0105 8.1272 8.1278 8.2292 8.2309 8.2970 8.2979 8.3679 8.3692 8.4581 8.4584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4864-0.0263 ( 24773 PWs) bands (ev): -27.2081 -27.2081 -27.2078 -27.2078 -27.1918 -27.1918 -27.1915 -27.1915 -13.2261 -13.2260 -13.1368 -13.1367 -13.1247 -13.1246 -13.0729 -13.0728 -12.7219 -12.7218 -12.6819 -12.6815 -12.6496 -12.6490 -12.5941 -12.5935 -12.5835 -12.5834 -12.5739 -12.5735 -12.5574 -12.5571 -12.5267 -12.5264 -12.5147 -12.5143 -12.5026 -12.5022 -12.4786 -12.4784 -12.4381 -12.4379 -10.8617 -10.8606 -10.8510 -10.8482 -10.8428 -10.8397 -10.8309 -10.8284 -10.6055 -10.6047 -10.5991 -10.5961 -10.5931 -10.5877 -10.5861 -10.5845 -10.5805 -10.5765 -10.5715 -10.5693 -10.5657 -10.5638 -10.5494 -10.5478 -3.7685 -3.7684 -3.7485 -3.7483 -3.6322 -3.6321 -3.5782 -3.5781 -2.3034 -2.3031 -2.1736 -2.1666 -2.1428 -2.1368 -2.1215 -2.1174 -2.1033 -2.0939 -1.9754 -1.9668 -1.9252 -1.9172 -1.9019 -1.8981 -1.7828 -1.7751 -1.7290 -1.7178 -1.6456 -1.6410 -1.6010 -1.6005 -1.2006 -1.1970 -1.1338 -1.1331 -1.0716 -1.0688 -0.9756 -0.9696 -0.9032 -0.8872 -0.8566 -0.8493 -0.8438 -0.8356 -0.8039 -0.8024 -0.7302 -0.7263 -0.6934 -0.6913 -0.6245 -0.6161 -0.6079 -0.6008 -0.5546 -0.5518 -0.5323 -0.5300 -0.4658 -0.4564 -0.4234 -0.4155 -0.3866 -0.3841 -0.2797 -0.2732 -0.2268 -0.2228 -0.1927 -0.1878 -0.1825 -0.1786 -0.1026 -0.0909 -0.0351 -0.0264 0.0087 0.0263 0.0384 0.0487 0.0729 0.0744 0.1160 0.1182 0.1320 0.1416 0.1529 0.1624 0.1795 0.1890 0.2020 0.2070 0.2349 0.2470 6.4534 6.4535 7.2893 7.2895 7.5007 7.5010 7.6362 7.6366 7.7347 7.7364 7.7994 7.8041 7.8504 7.8532 7.9172 7.9177 7.9658 7.9663 8.1366 8.1369 8.2482 8.2499 8.2683 8.2694 8.3204 8.3213 8.3827 8.3850 8.3984 8.3998 8.4556 8.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4864 0.3510 ( 24795 PWs) bands (ev): -27.2081 -27.2081 -27.2078 -27.2078 -27.1918 -27.1918 -27.1915 -27.1915 -13.2143 -13.2142 -13.1525 -13.1524 -13.1293 -13.1293 -13.0676 -13.0675 -12.7140 -12.7133 -12.6908 -12.6902 -12.6468 -12.6464 -12.6213 -12.6210 -12.5866 -12.5861 -12.5841 -12.5840 -12.5395 -12.5392 -12.5246 -12.5241 -12.5026 -12.5024 -12.4996 -12.4990 -12.4774 -12.4773 -12.4281 -12.4280 -10.8620 -10.8614 -10.8499 -10.8478 -10.8437 -10.8428 -10.8317 -10.8299 -10.6061 -10.6053 -10.5988 -10.5984 -10.5924 -10.5912 -10.5875 -10.5856 -10.5795 -10.5780 -10.5704 -10.5680 -10.5654 -10.5642 -10.5492 -10.5476 -3.7209 -3.7206 -3.6937 -3.6929 -3.6753 -3.6739 -3.6577 -3.6567 -2.2012 -2.1945 -2.1855 -2.1792 -2.1486 -2.1453 -2.1363 -2.1320 -2.0652 -2.0628 -1.9568 -1.9545 -1.8931 -1.8928 -1.8726 -1.8659 -1.8217 -1.8015 -1.7732 -1.7589 -1.7486 -1.7401 -1.6085 -1.6051 -1.1615 -1.1588 -1.1230 -1.1217 -0.9965 -0.9866 -0.9775 -0.9621 -0.9554 -0.9465 -0.9226 -0.9107 -0.8778 -0.8726 -0.7664 -0.7622 -0.7090 -0.7030 -0.6880 -0.6840 -0.6532 -0.6452 -0.6042 -0.5881 -0.5320 -0.5264 -0.5213 -0.5158 -0.4709 -0.4618 -0.4235 -0.4217 -0.3687 -0.3669 -0.3506 -0.3307 -0.3070 -0.2912 -0.2717 -0.2658 -0.1787 -0.1624 -0.1142 -0.1086 -0.0331 -0.0254 -0.0036 0.0037 0.0714 0.0720 0.0850 0.0947 0.1299 0.1313 0.1586 0.1678 0.1785 0.1813 0.2060 0.2095 0.2297 0.2381 0.2757 0.2785 6.7073 6.7074 7.2945 7.2953 7.3414 7.3431 7.4571 7.4580 7.6897 7.6901 7.8338 7.8347 7.9406 7.9412 7.9562 7.9572 8.0143 8.0160 8.0973 8.0976 8.1143 8.1188 8.1433 8.1471 8.2808 8.2814 8.3220 8.3226 8.4129 8.4130 8.4788 8.4794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4864-0.4037 ( 24779 PWs) bands (ev): -27.2081 -27.2081 -27.2078 -27.2078 -27.1918 -27.1918 -27.1915 -27.1915 -13.2066 -13.2065 -13.1637 -13.1637 -13.1199 -13.1197 -13.0773 -13.0770 -12.7111 -12.7104 -12.6945 -12.6938 -12.6292 -12.6288 -12.6246 -12.6240 -12.5864 -12.5861 -12.5807 -12.5805 -12.5470 -12.5464 -12.5337 -12.5331 -12.5013 -12.5012 -12.4939 -12.4938 -12.4803 -12.4802 -12.4292 -12.4290 -10.8622 -10.8612 -10.8515 -10.8498 -10.8418 -10.8415 -10.8312 -10.8288 -10.6066 -10.6052 -10.6000 -10.5979 -10.5921 -10.5892 -10.5873 -10.5833 -10.5820 -10.5760 -10.5713 -10.5695 -10.5673 -10.5631 -10.5498 -10.5475 -3.7732 -3.7732 -3.7336 -3.7335 -3.6596 -3.6594 -3.5666 -3.5665 -2.2574 -2.2562 -2.1782 -2.1774 -2.1550 -2.1529 -2.1040 -2.0983 -2.0288 -2.0257 -1.9848 -1.9787 -1.9097 -1.9020 -1.8646 -1.8640 -1.8332 -1.8193 -1.7902 -1.7861 -1.7190 -1.7111 -1.5855 -1.5837 -1.1484 -1.1464 -1.1174 -1.1124 -1.0517 -1.0492 -0.9740 -0.9699 -0.9210 -0.9139 -0.8876 -0.8780 -0.8515 -0.8440 -0.8037 -0.7953 -0.6850 -0.6841 -0.6746 -0.6727 -0.6512 -0.6329 -0.6309 -0.6231 -0.5891 -0.5761 -0.5477 -0.5421 -0.5003 -0.4943 -0.4250 -0.4194 -0.3911 -0.3855 -0.3252 -0.3113 -0.2691 -0.2411 -0.2148 -0.2032 -0.1743 -0.1718 -0.0893 -0.0824 -0.0522 -0.0391 0.0125 0.0157 0.0738 0.0835 0.1015 0.1026 0.1252 0.1339 0.1503 0.1581 0.1589 0.1649 0.1906 0.2001 0.2141 0.2277 0.2562 0.2647 6.7627 6.7628 7.2730 7.2737 7.3379 7.3386 7.5213 7.5218 7.7725 7.7744 7.8143 7.8174 7.8561 7.8592 7.8900 7.8903 7.9621 7.9630 8.0448 8.0451 8.1177 8.1186 8.1850 8.1856 8.2586 8.2595 8.3362 8.3371 8.4110 8.4130 8.5594 8.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 24785 PWs) bands (ev): -27.2080 -27.2080 -27.2079 -27.2079 -27.1918 -27.1918 -27.1916 -27.1916 -13.2517 -13.2517 -13.2071 -13.2071 -13.0913 -13.0912 -13.0886 -13.0886 -12.6738 -12.6738 -12.6503 -12.6501 -12.6413 -12.6409 -12.6287 -12.6281 -12.5724 -12.5723 -12.5539 -12.5538 -12.5383 -12.5380 -12.5280 -12.5279 -12.5228 -12.5221 -12.4925 -12.4922 -12.4604 -12.4603 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6.8005 6.8007 7.0693 7.0693 7.2330 7.2331 7.5237 7.5238 7.7071 7.7073 7.7227 7.7231 7.7962 7.7966 7.9785 7.9787 7.9877 7.9880 8.1004 8.1012 8.1307 8.1312 8.2305 8.2307 8.2994 8.2996 8.4899 8.4909 8.5659 8.5662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3773 ( 24811 PWs) bands (ev): -27.2080 -27.2080 -27.2079 -27.2079 -27.1918 -27.1918 -27.1916 -27.1916 -13.2256 -13.2256 -13.1914 -13.1914 -13.1347 -13.1346 -13.1129 -13.1128 -12.6536 -12.6534 -12.6447 -12.6444 -12.6183 -12.6180 -12.6115 -12.6113 -12.5782 -12.5778 -12.5549 -12.5545 -12.5473 -12.5472 -12.5374 -12.5372 -12.5287 -12.5281 -12.5046 -12.5042 -12.4571 -12.4570 -12.4498 -12.4498 -10.8610 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7.1124 7.1126 7.5025 7.5027 7.5990 7.5992 7.7367 7.7374 7.8011 7.8013 7.9118 7.9123 8.0026 8.0031 8.0452 8.0471 8.0994 8.1013 8.1516 8.1527 8.2003 8.2004 8.2918 8.2922 8.4637 8.4651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4864-0.0263 ( 24756 PWs) bands (ev): -27.2080 -27.2080 -27.2079 -27.2079 -27.1918 -27.1918 -27.1916 -27.1916 -13.2063 -13.2062 -13.1601 -13.1601 -13.1152 -13.1152 -13.0850 -13.0849 -12.7113 -12.7112 -12.6910 -12.6907 -12.6354 -12.6348 -12.6099 -12.6095 -12.5813 -12.5809 -12.5744 -12.5740 -12.5492 -12.5490 -12.5298 -12.5294 -12.5120 -12.5117 -12.4997 -12.4995 -12.4731 -12.4729 -12.4498 -12.4496 -10.8594 -10.8560 -10.8535 -10.8495 -10.8399 -10.8372 -10.8336 -10.8306 -10.6031 -10.5992 -10.5982 -10.5961 -10.5913 -10.5869 -10.5836 -10.5804 -10.5796 -10.5769 -10.5742 -10.5707 -10.5672 -10.5656 -10.5566 -10.5546 -3.7627 -3.7626 -3.7516 -3.7515 -3.6239 -3.6238 -3.5955 -3.5954 -2.2827 -2.2820 -2.2210 -2.2191 -2.1516 -2.1494 -2.1294 -2.1260 -2.0318 -2.0291 -1.9629 -1.9606 -1.9246 -1.9203 -1.8968 -1.8933 -1.8120 -1.8104 -1.7328 -1.7264 -1.6768 -1.6731 -1.6292 -1.6276 -1.1471 -1.1450 -1.0794 -1.0738 -1.0295 -1.0263 -0.9315 -0.9273 -0.9015 -0.8953 -0.8649 -0.8618 -0.8426 -0.8305 -0.7994 -0.7917 -0.7176 -0.7147 -0.6957 -0.6881 -0.6512 -0.6376 -0.6249 -0.6141 -0.6023 -0.5951 -0.5366 -0.5289 -0.5075 -0.5012 -0.4780 -0.4741 -0.3303 -0.3244 -0.2681 -0.2594 -0.2345 -0.2256 -0.1838 -0.1794 -0.1375 -0.1335 -0.0824 -0.0757 -0.0480 -0.0459 -0.0160 -0.0056 0.0483 0.0546 0.0720 0.0746 0.0981 0.1093 0.1204 0.1277 0.1307 0.1466 0.1550 0.1684 0.2092 0.2178 0.2349 0.2416 6.6916 6.6918 7.2039 7.2045 7.3689 7.3696 7.4068 7.4071 7.7553 7.7566 7.7927 7.7933 7.8995 7.9013 7.9734 7.9751 8.0441 8.0449 8.0798 8.0809 8.1219 8.1240 8.2700 8.2707 8.3519 8.3523 8.4763 8.4787 8.5221 8.5236 8.5582 8.5609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4864 0.3510 ( 24773 PWs) bands (ev): -27.2080 -27.2080 -27.2079 -27.2079 -27.1918 -27.1918 -27.1916 -27.1916 -13.1957 -13.1956 -13.1562 -13.1561 -13.1299 -13.1298 -13.0904 -13.0903 -12.7072 -12.7069 -12.6950 -12.6947 -12.6388 -12.6385 -12.6260 -12.6257 -12.5818 -12.5815 -12.5798 -12.5794 -12.5346 -12.5344 -12.5215 -12.5211 -12.5090 -12.5086 -12.4946 -12.4943 -12.4744 -12.4742 -12.4443 -12.4441 -10.8596 -10.8561 -10.8530 -10.8495 -10.8416 -10.8382 -10.8355 -10.8317 -10.6031 -10.5992 -10.5980 -10.5971 -10.5912 -10.5899 -10.5855 -10.5821 -10.5795 -10.5783 -10.5733 -10.5718 -10.5660 -10.5650 -10.5560 -10.5544 -3.7135 -3.7133 -3.6985 -3.6982 -3.6749 -3.6744 -3.6657 -3.6650 -2.2004 -2.1936 -2.1863 -2.1802 -2.1455 -2.1402 -2.1101 -2.1061 -2.0875 -2.0862 -1.9698 -1.9685 -1.9036 -1.8930 -1.8598 -1.8504 -1.8367 -1.8219 -1.7857 -1.7702 -1.7113 -1.7094 -1.6392 -1.6343 -1.1412 -1.1386 -1.1016 -1.0972 -1.0305 -1.0268 -0.9821 -0.9796 -0.9150 -0.9110 -0.8423 -0.8397 -0.8177 -0.8138 -0.7643 -0.7608 -0.7311 -0.7233 -0.6977 -0.6931 -0.6554 -0.6478 -0.6148 -0.6028 -0.5901 -0.5817 -0.5706 -0.5664 -0.4848 -0.4813 -0.4586 -0.4566 -0.3367 -0.3325 -0.3098 -0.3023 -0.2782 -0.2569 -0.2498 -0.2346 -0.1592 -0.1512 -0.1178 -0.1135 -0.0340 -0.0258 -0.0110 -0.0043 0.0416 0.0456 0.0719 0.0805 0.1297 0.1374 0.1577 0.1600 0.1729 0.1797 0.1869 0.1972 0.2315 0.2420 0.2531 0.2635 6.9049 6.9050 7.2715 7.2723 7.3603 7.3610 7.4277 7.4283 7.6504 7.6506 7.8350 7.8359 7.8713 7.8735 7.9003 7.9017 8.0028 8.0034 8.0179 8.0180 8.1485 8.1489 8.2217 8.2221 8.2866 8.2873 8.3885 8.3904 8.4169 8.4210 8.4663 8.4682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4864-0.4037 ( 24776 PWs) bands (ev): -27.2080 -27.2080 -27.2079 -27.2079 -27.1918 -27.1918 -27.1916 -27.1916 -13.1893 -13.1892 -13.1561 -13.1561 -13.1318 -13.1317 -13.0980 -13.0979 -12.7042 -12.7039 -12.6963 -12.6959 -12.6263 -12.6262 -12.6243 -12.6240 -12.5869 -12.5865 -12.5782 -12.5777 -12.5403 -12.5399 -12.5278 -12.5276 -12.5089 -12.5087 -12.4951 -12.4950 -12.4714 -12.4711 -12.4441 -12.4439 -10.8602 -10.8561 -10.8545 -10.8499 -10.8402 -10.8379 -10.8343 -10.8311 -10.6037 -10.6000 -10.5992 -10.5973 -10.5908 -10.5879 -10.5853 -10.5816 -10.5779 -10.5763 -10.5744 -10.5703 -10.5676 -10.5665 -10.5574 -10.5549 -3.7688 -3.7688 -3.7513 -3.7513 -3.6314 -3.6313 -3.5869 -3.5869 -2.2468 -2.2456 -2.2059 -2.2051 -2.1372 -2.1351 -2.1014 -2.0965 -2.0346 -2.0319 -1.9806 -1.9765 -1.9179 -1.9130 -1.8789 -1.8728 -1.8122 -1.8024 -1.7608 -1.7464 -1.7243 -1.7123 -1.6409 -1.6365 -1.1392 -1.1378 -1.1028 -1.1010 -1.0459 -1.0444 -0.9547 -0.9514 -0.9150 -0.9107 -0.8646 -0.8620 -0.8080 -0.7978 -0.7670 -0.7566 -0.7377 -0.7249 -0.6900 -0.6867 -0.6498 -0.6417 -0.6300 -0.6225 -0.6109 -0.6019 -0.5464 -0.5330 -0.5139 -0.5027 -0.4522 -0.4459 -0.3675 -0.3635 -0.3051 -0.2975 -0.2671 -0.2570 -0.2396 -0.2302 -0.1216 -0.1209 -0.0697 -0.0652 -0.0552 -0.0444 0.0163 0.0253 0.0301 0.0438 0.0874 0.1003 0.1238 0.1345 0.1485 0.1532 0.1607 0.1716 0.1848 0.1987 0.2066 0.2116 0.2287 0.2349 6.9623 6.9625 7.2443 7.2448 7.3667 7.3670 7.4778 7.4780 7.7234 7.7239 7.7768 7.7780 7.8279 7.8295 7.9035 7.9045 7.9824 7.9832 8.0183 8.0198 8.1295 8.1301 8.1728 8.1736 8.2980 8.2982 8.3085 8.3093 8.3956 8.3968 8.5188 8.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1148 ev ! total energy = -812.02571518 Ry Harris-Foulkes estimate = -812.02571519 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -218.27558274 Ry hartree contribution = 164.90941511 Ry xc contribution = -229.63741144 Ry ewald contribution = -529.02213611 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KAlCl4.save init_run : 15.74s CPU 11.61s WALL ( 1 calls) electrons : 421.03s CPU 315.72s WALL ( 1 calls) Called by init_run: wfcinit : 11.48s CPU 8.64s WALL ( 1 calls) potinit : 0.54s CPU 0.51s WALL ( 1 calls) Called by electrons: c_bands : 309.02s CPU 255.20s WALL ( 10 calls) sum_band : 97.44s CPU 51.63s WALL ( 10 calls) v_of_rho : 0.77s CPU 0.39s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.74s CPU 0.38s WALL ( 10 calls) newd : 13.82s CPU 8.30s WALL ( 10 calls) mix_rho : 0.72s CPU 0.47s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.30s CPU 1.22s WALL ( 210 calls) cegterg : 275.70s CPU 238.09s WALL ( 100 calls) Called by sum_band: sum_band:bec : 10.06s CPU 5.10s WALL ( 100 calls) addusdens : 10.60s CPU 6.78s WALL ( 10 calls) Called by *egterg: h_psi : 175.06s CPU 136.45s WALL ( 567 calls) s_psi : 27.30s CPU 27.30s WALL ( 567 calls) g_psi : 0.35s CPU 0.38s WALL ( 457 calls) cdiaghg : 42.97s CPU 43.69s WALL ( 547 calls) cegterg:over : 13.49s CPU 13.46s WALL ( 457 calls) cegterg:upda : 11.20s CPU 11.39s WALL ( 457 calls) cegterg:last : 3.92s CPU 3.97s WALL ( 100 calls) cdiaghg:chol : 2.81s CPU 2.95s WALL ( 547 calls) cdiaghg:inve : 2.11s CPU 2.17s WALL ( 547 calls) cdiaghg:para : 4.21s CPU 4.19s WALL ( 1094 calls) Called by h_psi: h_psi:vloc : 127.71s CPU 89.10s WALL ( 567 calls) h_psi:vnl : 46.40s CPU 46.54s WALL ( 567 calls) add_vuspsi : 23.81s CPU 23.90s WALL ( 567 calls) General routines calbec : 44.56s CPU 33.81s WALL ( 667 calls) fft : 3.10s CPU 1.59s WALL ( 304 calls) ffts : 0.21s CPU 0.10s WALL ( 80 calls) fftw : 169.26s CPU 108.16s WALL ( 254660 calls) interpolate : 0.41s CPU 0.21s WALL ( 80 calls) Parallel routines fft_scatter : 40.25s CPU 31.13s WALL ( 255044 calls) PWSCF : 7m25.96s CPU 5m43.71s WALL This run was terminated on: 20:26:16 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=