Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:25:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 48 13 2439 1801 262 Max 60 49 14 2444 1830 266 Sum 4289 3517 981 175761 130827 19033 bravais-lattice index = 14 lattice parameter (alat) = 20.8248 a.u. unit-cell volume = 3104.7355 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 20.824780 celldm(2)= 0.554446 celldm(3)= 0.627949 celldm(4)= 0.158158 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 0.554446 0.000000 ) a(3) = ( 0.000000 0.099315 0.620046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.803601 -0.288890 ) b(3) = ( 0.000000 0.000000 1.612784 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) I 7.00 126.90450 I( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.5375948), wk = 0.0555556 k( 3) = ( 0.0000000 0.4509002 -0.0722225), wk = 0.0555556 k( 4) = ( 0.0000000 0.4509002 0.4653723), wk = 0.0555556 k( 5) = ( 0.0000000 0.4509002 -0.6098173), wk = 0.0555556 k( 6) = ( 0.0000000 -0.9018003 0.1444450), wk = 0.0277778 k( 7) = ( 0.0000000 -0.9018003 0.6820398), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.5375948), wk = 0.1111111 k( 10) = ( 0.3333333 0.4509002 -0.0722225), wk = 0.1111111 k( 11) = ( 0.3333333 0.4509002 0.4653723), wk = 0.1111111 k( 12) = ( 0.3333333 0.4509002 -0.6098173), wk = 0.1111111 k( 13) = ( 0.3333333 -0.9018003 0.1444450), wk = 0.0555556 k( 14) = ( 0.3333333 -0.9018003 0.6820398), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 175761 G-vectors FFT dimensions: ( 100, 60, 64) Smooth grid: 130827 G-vectors FFT dimensions: ( 90, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 466, 124) NL pseudopotentials 1.93 Mb ( 233, 544) Each V/rho on FFT grid 0.09 Mb ( 6000) Each G-vector array 0.02 Mb ( 2443) G-vector shells 0.02 Mb ( 2392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.53 Mb ( 466, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 2.06 Mb ( 544, 2, 124) Arrays for rho mixing 0.73 Mb ( 6000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.99523, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 1.9 total cpu time spent up to now is 41.1 secs total energy = -492.66233686 Ry Harris-Foulkes estimate = -493.38690159 Ry estimated scf accuracy < 1.00317862 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-04, avg # of iterations = 4.9 total cpu time spent up to now is 60.9 secs total energy = -492.83636894 Ry Harris-Foulkes estimate = -493.30610962 Ry estimated scf accuracy < 0.89782832 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-04, avg # of iterations = 2.7 total cpu time spent up to now is 75.5 secs total energy = -493.05363016 Ry Harris-Foulkes estimate = -493.06858253 Ry estimated scf accuracy < 0.03307338 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 7.9 total cpu time spent up to now is 98.7 secs total energy = -493.06159885 Ry Harris-Foulkes estimate = -493.06352416 Ry estimated scf accuracy < 0.00405297 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 4.6 total cpu time spent up to now is 118.3 secs total energy = -493.06256237 Ry Harris-Foulkes estimate = -493.06284600 Ry estimated scf accuracy < 0.00061876 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 2.5 total cpu time spent up to now is 133.8 secs total energy = -493.06271051 Ry Harris-Foulkes estimate = -493.06273690 Ry estimated scf accuracy < 0.00005847 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 148.7 secs total energy = -493.06272552 Ry Harris-Foulkes estimate = -493.06272674 Ry estimated scf accuracy < 0.00000353 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 163.6 secs total energy = -493.06272646 Ry Harris-Foulkes estimate = -493.06272646 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.1 total cpu time spent up to now is 179.5 secs total energy = -493.06272651 Ry Harris-Foulkes estimate = -493.06272651 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 195.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16385 PWs) bands (ev): -15.0594 -15.0594 -15.0230 -15.0230 -13.3813 -13.3813 -13.3177 -13.3177 -13.2079 -13.2079 -13.1407 -13.1407 -12.6378 -12.6378 -12.5536 -12.5536 -12.2299 -12.2299 -12.2267 -12.2267 -11.9142 -11.9142 -11.9033 -11.9033 -10.3816 -10.3816 -10.3468 -10.3468 -4.3380 -4.3380 -4.3159 -4.3159 -4.0046 -4.0046 -3.9801 -3.9801 -3.1929 -3.1929 -3.1713 -3.1713 -2.4164 -2.4164 -2.3871 -2.3871 -1.9913 -1.9913 -1.9551 -1.9551 -1.8745 -1.8745 -1.6781 -1.6781 -1.5897 -1.5897 -1.3486 -1.3486 -1.0746 -1.0746 -0.9969 -0.9969 -0.9330 -0.9330 -0.8852 -0.8852 -0.8186 -0.8186 -0.7295 -0.7295 -0.4932 -0.4932 -0.4634 -0.4634 -0.2967 -0.2967 -0.2640 -0.2640 -0.1532 -0.1532 -0.0995 -0.0995 -0.0432 -0.0432 -0.0132 -0.0132 0.0405 0.0405 0.2331 0.2331 0.3537 0.3537 0.3802 0.3802 0.4862 0.4862 0.5742 0.5742 0.7236 0.7236 0.7958 0.7958 1.0819 1.0819 1.2883 1.2883 3.6049 3.6049 3.6394 3.6394 4.0715 4.0715 4.1258 4.1258 7.0410 7.0410 7.9285 7.9285 8.4988 8.4988 8.5314 8.5314 8.7116 8.7116 8.8901 8.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5376 ( 16377 PWs) bands (ev): -15.0496 -15.0496 -15.0187 -15.0187 -13.3697 -13.3695 -13.3119 -13.3116 -13.2362 -13.2354 -13.1516 -13.1511 -12.6513 -12.6511 -12.5634 -12.5633 -12.2114 -12.2111 -12.1989 -12.1988 -11.9484 -11.9484 -11.9281 -11.9280 -10.3560 -10.3559 -10.3299 -10.3299 -4.3305 -4.3202 -4.3081 -4.2984 -4.0279 -4.0225 -3.9713 -3.9599 -3.2118 -3.1963 -3.1434 -3.1311 -2.3553 -2.3448 -2.3165 -2.3107 -2.0563 -2.0186 -1.9036 -1.8939 -1.7602 -1.7467 -1.6470 -1.6300 -1.5320 -1.5165 -1.3548 -1.3304 -1.1523 -1.1366 -1.0465 -1.0354 -1.0061 -0.9918 -0.9626 -0.9407 -0.7789 -0.7683 -0.7396 -0.7330 -0.5527 -0.5453 -0.4461 -0.4396 -0.3371 -0.3130 -0.2847 -0.2732 -0.2463 -0.2433 -0.0903 -0.0580 -0.0373 -0.0174 0.0032 0.0287 0.0680 0.0854 0.1464 0.1603 0.3219 0.3507 0.3871 0.3931 0.4602 0.4811 0.5335 0.5523 0.5911 0.5986 0.6574 0.6809 1.0833 1.0861 1.2311 1.2335 3.6100 3.6271 3.6698 3.6735 4.0699 4.0756 4.1108 4.1193 7.5321 7.5360 8.0412 8.0427 8.4674 8.4724 8.5963 8.6122 8.7214 8.7243 8.7557 8.7662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4509-0.0722 ( 16335 PWs) bands (ev): -15.0394 -15.0390 -15.0056 -15.0053 -13.4358 -13.4325 -13.3650 -13.3624 -13.1561 -13.1530 -13.0996 -13.0971 -12.6622 -12.6619 -12.5894 -12.5891 -12.2477 -12.2473 -12.2361 -12.2359 -11.9180 -11.9180 -11.9084 -11.9083 -10.3563 -10.3562 -10.3235 -10.3232 -4.3707 -4.3408 -4.3144 -4.2947 -4.0123 -3.9535 -3.8957 -3.8791 -3.3764 -3.3625 -3.2664 -3.2378 -2.4954 -2.4718 -2.3662 -2.3201 -1.9897 -1.9570 -1.7971 -1.7711 -1.7504 -1.7440 -1.5681 -1.5410 -1.5139 -1.4963 -1.4096 -1.3904 -1.1892 -1.1754 -1.0340 -1.0289 -0.8952 -0.8891 -0.8620 -0.8357 -0.7314 -0.7227 -0.6354 -0.6201 -0.5577 -0.5422 -0.4211 -0.4150 -0.3791 -0.3738 -0.3275 -0.3110 -0.2865 -0.2805 -0.2057 -0.1633 -0.0833 -0.0533 0.0303 0.0574 0.0964 0.1042 0.1860 0.1998 0.3290 0.3464 0.4125 0.4279 0.5097 0.5231 0.6149 0.6367 0.7133 0.7351 0.7712 0.7772 1.0254 1.0351 1.2148 1.2332 3.5657 3.5951 3.6233 3.6421 4.0463 4.0638 4.1134 4.1267 7.4371 7.4429 7.8456 7.8516 8.1827 8.1868 8.5455 8.5533 8.6375 8.6392 8.8050 8.8096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4509 0.4654 ( 16397 PWs) bands (ev): -15.0321 -15.0317 -15.0020 -15.0016 -13.4123 -13.4100 -13.3535 -13.3510 -13.1887 -13.1869 -13.1120 -13.1108 -12.6796 -12.6791 -12.6012 -12.6004 -12.2197 -12.2195 -12.2064 -12.2062 -11.9557 -11.9556 -11.9407 -11.9406 -10.3364 -10.3361 -10.3062 -10.3059 -4.3247 -4.3172 -4.3007 -4.2769 -3.9925 -3.9771 -3.9199 -3.8741 -3.3793 -3.3594 -3.2316 -3.2122 -2.4250 -2.3919 -2.3304 -2.2785 -2.0182 -1.9992 -1.7795 -1.7725 -1.7024 -1.6953 -1.5766 -1.5676 -1.4239 -1.3885 -1.3511 -1.3472 -1.2708 -1.2488 -1.0079 -1.0038 -0.9126 -0.9057 -0.8525 -0.8432 -0.7315 -0.7080 -0.6359 -0.6197 -0.4939 -0.4826 -0.4700 -0.4436 -0.3806 -0.3686 -0.3299 -0.3235 -0.2526 -0.2076 -0.1375 -0.1174 -0.1059 -0.0973 -0.0335 -0.0091 0.0222 0.0384 0.1603 0.1966 0.3064 0.3250 0.3582 0.3696 0.4563 0.4760 0.4970 0.5281 0.6047 0.6219 0.6618 0.6899 0.9919 0.9960 1.1590 1.1883 3.6233 3.6352 3.6662 3.6809 4.0785 4.0929 4.1301 4.1340 7.6764 7.6823 7.9881 7.9907 8.3114 8.3188 8.4532 8.4544 8.5428 8.5446 8.7173 8.7273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4509-0.6098 ( 16366 PWs) bands (ev): -15.0309 -15.0306 -15.0018 -15.0015 -13.4121 -13.4096 -13.3542 -13.3516 -13.1878 -13.1851 -13.1149 -13.1135 -12.6770 -12.6769 -12.6032 -12.6030 -12.2270 -12.2269 -12.2130 -12.2126 -11.9502 -11.9500 -11.9360 -11.9358 -10.3294 -10.3292 -10.3052 -10.3049 -4.3349 -4.3066 -4.2841 -4.2767 -4.0226 -3.9811 -3.8926 -3.8635 -3.3380 -3.3118 -3.2421 -3.2179 -2.4381 -2.4316 -2.3443 -2.3100 -1.9907 -1.9788 -1.7690 -1.7502 -1.6352 -1.6254 -1.5832 -1.5789 -1.5387 -1.5223 -1.5084 -1.4950 -1.1331 -1.1238 -1.0558 -1.0481 -0.9256 -0.9230 -0.8769 -0.8743 -0.7730 -0.7604 -0.6870 -0.6625 -0.5168 -0.4892 -0.4579 -0.4354 -0.3549 -0.3488 -0.2846 -0.2791 -0.1862 -0.1736 -0.1278 -0.1201 -0.1055 -0.0708 -0.0385 -0.0106 0.0545 0.0733 0.0820 0.0984 0.3452 0.3713 0.3794 0.3868 0.4704 0.4886 0.5942 0.6078 0.6252 0.6503 0.6591 0.6699 1.0272 1.0389 1.1254 1.1547 3.6373 3.6402 3.6864 3.6904 4.0660 4.0808 4.1326 4.1457 7.7716 7.7783 7.9683 7.9727 8.3176 8.3237 8.4045 8.4096 8.6958 8.7006 8.7521 8.7589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.9018 0.1444 ( 16320 PWs) bands (ev): -15.0181 -15.0181 -14.9873 -14.9873 -13.4806 -13.4806 -13.4061 -13.4061 -13.0999 -13.0999 -13.0553 -13.0553 -12.6909 -12.6909 -12.6359 -12.6359 -12.2585 -12.2585 -12.2498 -12.2498 -11.9203 -11.9203 -11.9134 -11.9134 -10.3319 -10.3319 -10.3003 -10.3003 -4.3901 -4.3901 -4.3025 -4.3025 -3.8696 -3.8696 -3.7945 -3.7945 -3.4929 -3.4929 -3.4244 -3.4244 -2.5624 -2.5624 -2.3503 -2.3503 -1.7930 -1.7930 -1.6511 -1.6511 -1.6087 -1.6087 -1.5303 -1.5303 -1.4086 -1.4086 -1.3888 -1.3888 -1.1838 -1.1838 -1.1542 -1.1542 -0.8774 -0.8774 -0.7392 -0.7392 -0.6372 -0.6372 -0.6001 -0.6001 -0.5732 -0.5732 -0.4870 -0.4870 -0.4457 -0.4457 -0.3750 -0.3750 -0.3466 -0.3466 -0.2849 -0.2849 -0.0160 -0.0160 0.0225 0.0225 0.0736 0.0736 0.1415 0.1415 0.3720 0.3720 0.3850 0.3850 0.5899 0.5899 0.6727 0.6727 0.7381 0.7381 0.8028 0.8028 0.9686 0.9686 1.1422 1.1422 3.5699 3.5699 3.6276 3.6276 4.0480 4.0480 4.1123 4.1123 7.7115 7.7115 7.8510 7.8510 8.2619 8.2619 8.2906 8.2906 8.4871 8.4871 8.6105 8.6106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.9018 0.6820 ( 16345 PWs) bands (ev): -15.0123 -15.0123 -14.9842 -14.9842 -13.4499 -13.4497 -13.3906 -13.3905 -13.1333 -13.1328 -13.0733 -13.0727 -12.7087 -12.7084 -12.6527 -12.6520 -12.2340 -12.2339 -12.2197 -12.2194 -11.9570 -11.9568 -11.9478 -11.9477 -10.3103 -10.3102 -10.2818 -10.2818 -4.3437 -4.3302 -4.2848 -4.2800 -3.8803 -3.8613 -3.8150 -3.7894 -3.4665 -3.4560 -3.3749 -3.3686 -2.5192 -2.5010 -2.3991 -2.3791 -1.8505 -1.8364 -1.7548 -1.7412 -1.6376 -1.6302 -1.5037 -1.4765 -1.3940 -1.3793 -1.3545 -1.3404 -1.1972 -1.1861 -1.0620 -1.0467 -0.8617 -0.8581 -0.7828 -0.7582 -0.7120 -0.6790 -0.6130 -0.5955 -0.4791 -0.4753 -0.4410 -0.4305 -0.3720 -0.3678 -0.3466 -0.3257 -0.2873 -0.2647 -0.2338 -0.2111 -0.1599 -0.1546 -0.0718 -0.0586 0.0231 0.0493 0.1329 0.1370 0.2960 0.3009 0.3741 0.3949 0.4667 0.4736 0.5844 0.5970 0.6489 0.6604 0.6885 0.7038 0.9573 0.9607 1.0728 1.0815 3.6495 3.6618 3.6691 3.6834 4.0904 4.1029 4.1375 4.1453 7.9008 7.9069 7.9852 7.9871 8.2250 8.2270 8.3017 8.3034 8.3886 8.3928 8.7539 8.7610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16355 PWs) bands (ev): -15.0507 -15.0504 -15.0324 -15.0322 -13.3661 -13.3646 -13.3345 -13.3327 -13.1934 -13.1919 -13.1599 -13.1588 -12.6148 -12.6147 -12.5730 -12.5728 -12.2293 -12.2291 -12.2277 -12.2276 -11.9115 -11.9115 -11.9061 -11.9061 -10.3727 -10.3726 -10.3553 -10.3552 -4.3487 -4.3384 -4.3182 -4.3066 -4.0167 -4.0066 -3.9856 -3.9716 -3.1864 -3.1792 -3.1753 -3.1653 -2.4242 -2.4189 -2.4108 -2.4033 -1.9800 -1.9745 -1.9651 -1.9525 -1.8411 -1.8327 -1.7296 -1.7286 -1.5248 -1.5170 -1.4084 -1.4030 -1.0449 -1.0407 -1.0242 -1.0224 -0.9465 -0.9425 -0.9081 -0.8943 -0.7404 -0.7336 -0.6726 -0.6690 -0.4899 -0.4861 -0.4584 -0.4535 -0.3089 -0.2987 -0.2885 -0.2818 -0.2377 -0.2306 -0.1705 -0.1673 -0.0251 -0.0060 -0.0010 0.0099 0.0688 0.0779 0.1798 0.1878 0.3454 0.3546 0.3601 0.3653 0.5109 0.5394 0.5704 0.5929 0.7200 0.7373 0.7517 0.7639 1.1472 1.1498 1.2479 1.2500 3.6142 3.6167 3.6325 3.6333 4.0790 4.0796 4.1066 4.1085 7.2780 7.2794 7.7357 7.7369 8.4816 8.4834 8.4898 8.4963 8.6414 8.6428 8.6923 8.6934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5376 ( 16371 PWs) bands (ev): -15.0422 -15.0419 -15.0267 -15.0265 -13.3554 -13.3551 -13.3265 -13.3261 -13.2174 -13.2163 -13.1755 -13.1746 -12.6267 -12.6265 -12.5831 -12.5830 -12.2081 -12.2080 -12.2019 -12.2018 -11.9434 -11.9433 -11.9332 -11.9331 -10.3495 -10.3494 -10.3365 -10.3363 -4.3289 -4.3235 -4.3051 -4.3000 -4.0184 -4.0130 -3.9827 -3.9738 -3.1951 -3.1821 -3.1587 -3.1465 -2.3530 -2.3441 -2.3300 -2.3246 -2.0269 -1.9980 -1.9456 -1.9320 -1.7351 -1.7263 -1.6749 -1.6614 -1.4758 -1.4620 -1.3902 -1.3810 -1.1136 -1.1062 -1.0544 -1.0460 -0.9986 -0.9937 -0.9624 -0.9566 -0.7182 -0.7125 -0.7049 -0.7014 -0.5076 -0.4994 -0.4427 -0.4341 -0.3699 -0.3520 -0.3368 -0.3154 -0.1986 -0.1714 -0.1610 -0.1255 -0.0998 -0.0626 -0.0344 -0.0030 0.1030 0.1192 0.1517 0.1604 0.3431 0.3607 0.3801 0.3862 0.4685 0.4805 0.5082 0.5442 0.5857 0.6102 0.6366 0.6576 1.1260 1.1301 1.1991 1.2032 3.6202 3.6359 3.6618 3.6742 4.0696 4.0814 4.1054 4.1180 7.6785 7.6831 7.9391 7.9426 8.4437 8.4498 8.5288 8.5365 8.7735 8.7795 8.8899 8.8938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4509-0.0722 ( 16352 PWs) bands (ev): -15.0312 -15.0307 -15.0143 -15.0139 -13.4186 -13.4153 -13.3831 -13.3801 -13.1432 -13.1402 -13.1150 -13.1124 -12.6420 -12.6419 -12.6058 -12.6057 -12.2448 -12.2445 -12.2391 -12.2388 -11.9156 -11.9156 -11.9108 -11.9107 -10.3481 -10.3478 -10.3317 -10.3313 -4.3602 -4.3384 -4.3184 -4.2997 -3.9955 -3.9627 -3.9041 -3.8899 -3.3607 -3.3471 -3.2896 -3.2696 -2.4691 -2.4395 -2.3988 -2.3586 -1.9354 -1.9062 -1.8311 -1.8090 -1.7108 -1.6985 -1.6071 -1.5896 -1.5147 -1.4889 -1.4444 -1.4251 -1.1139 -1.1015 -1.0282 -1.0214 -0.9151 -0.9009 -0.8339 -0.8226 -0.7212 -0.7077 -0.6313 -0.6059 -0.5365 -0.5230 -0.4872 -0.4752 -0.3813 -0.3670 -0.3360 -0.3221 -0.2721 -0.2494 -0.2142 -0.2042 -0.0327 -0.0247 0.0152 0.0252 0.1058 0.1096 0.1521 0.1587 0.3384 0.3561 0.3837 0.4013 0.5386 0.5413 0.5973 0.6085 0.7167 0.7281 0.7460 0.7493 1.0888 1.0945 1.1781 1.1923 3.5821 3.5987 3.6268 3.6379 4.0613 4.0768 4.1034 4.1162 7.5669 7.5723 7.7593 7.7635 8.2891 8.2932 8.4863 8.4884 8.6045 8.6100 8.7165 8.7218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4509 0.4654 ( 16364 PWs) bands (ev): -15.0247 -15.0243 -15.0097 -15.0093 -13.3980 -13.3957 -13.3686 -13.3662 -13.1710 -13.1694 -13.1330 -13.1317 -12.6578 -12.6571 -12.6189 -12.6181 -12.2163 -12.2161 -12.2097 -12.2095 -11.9519 -11.9518 -11.9444 -11.9443 -10.3288 -10.3285 -10.3137 -10.3134 -4.3272 -4.3230 -4.2943 -4.2827 -3.9885 -3.9783 -3.9154 -3.8909 -3.3474 -3.3311 -3.2568 -3.2406 -2.4068 -2.3762 -2.3512 -2.3100 -1.9528 -1.9316 -1.8222 -1.7933 -1.7006 -1.6838 -1.6137 -1.6017 -1.4490 -1.4402 -1.4256 -1.4062 -1.1401 -1.1317 -1.0338 -1.0297 -0.8819 -0.8766 -0.8367 -0.8305 -0.7080 -0.6918 -0.6243 -0.6092 -0.4719 -0.4578 -0.4398 -0.4345 -0.3612 -0.3573 -0.3332 -0.3264 -0.2527 -0.2284 -0.1864 -0.1739 -0.1152 -0.1004 -0.0526 -0.0363 0.0368 0.0556 0.1071 0.1319 0.3144 0.3302 0.3529 0.3654 0.4600 0.4690 0.4923 0.5094 0.6123 0.6255 0.6560 0.6738 1.0482 1.0569 1.1304 1.1527 3.6201 3.6382 3.6662 3.6836 4.0734 4.0973 4.1141 4.1354 7.8095 7.8151 7.9634 7.9666 8.3380 8.3411 8.4154 8.4172 8.6051 8.6091 8.6842 8.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.4509-0.6098 ( 16370 PWs) bands (ev): -15.0238 -15.0235 -15.0093 -15.0089 -13.3974 -13.3949 -13.3683 -13.3657 -13.1721 -13.1697 -13.1359 -13.1341 -12.6563 -12.6562 -12.6198 -12.6196 -12.2229 -12.2228 -12.2160 -12.2157 -11.9467 -11.9465 -11.9396 -11.9394 -10.3235 -10.3233 -10.3114 -10.3111 -4.3236 -4.3038 -4.2888 -4.2780 -3.9981 -3.9664 -3.9136 -3.8875 -3.3317 -3.3121 -3.2651 -3.2475 -2.4102 -2.3945 -2.3577 -2.3315 -1.9515 -1.9415 -1.8352 -1.8240 -1.6410 -1.6341 -1.6139 -1.6000 -1.5016 -1.4904 -1.4639 -1.4493 -1.1193 -1.1105 -1.0790 -1.0713 -0.9098 -0.9033 -0.8609 -0.8543 -0.6984 -0.6863 -0.6508 -0.6350 -0.5082 -0.4926 -0.4740 -0.4615 -0.4005 -0.3938 -0.3511 -0.3273 -0.1792 -0.1727 -0.1483 -0.1366 -0.0846 -0.0666 -0.0243 -0.0052 0.0461 0.0586 0.0812 0.0918 0.3392 0.3540 0.3709 0.3771 0.4873 0.5026 0.5548 0.5696 0.6266 0.6348 0.6576 0.6613 1.0654 1.0806 1.1175 1.1408 3.6468 3.6521 3.6793 3.6851 4.0814 4.0932 4.1214 4.1330 7.8239 7.8305 7.9228 7.9273 8.3888 8.3944 8.4383 8.4434 8.6171 8.6256 8.7114 8.7155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.9018 0.1444 ( 16344 PWs) bands (ev): -15.0107 -15.0104 -14.9953 -14.9951 -13.4627 -13.4622 -13.4255 -13.4249 -13.0897 -13.0896 -13.0676 -13.0675 -12.6756 -12.6753 -12.6483 -12.6480 -12.2562 -12.2561 -12.2519 -12.2518 -11.9186 -11.9186 -11.9151 -11.9151 -10.3242 -10.3240 -10.3084 -10.3082 -4.3729 -4.3568 -4.3297 -4.3122 -3.8561 -3.8422 -3.8169 -3.8033 -3.5002 -3.4928 -3.4627 -3.4598 -2.5108 -2.5043 -2.4036 -2.4000 -1.7561 -1.7413 -1.6695 -1.6536 -1.5774 -1.5623 -1.5527 -1.5268 -1.4304 -1.4160 -1.4141 -1.4110 -1.1766 -1.1528 -1.1417 -1.1181 -0.8311 -0.8159 -0.7612 -0.7466 -0.7194 -0.7167 -0.6736 -0.6490 -0.5368 -0.5168 -0.4834 -0.4806 -0.4141 -0.4046 -0.3829 -0.3623 -0.3094 -0.2779 -0.2566 -0.2491 -0.0417 -0.0348 -0.0304 -0.0231 0.0649 0.0762 0.0825 0.0951 0.3727 0.3751 0.3799 0.3819 0.5934 0.5971 0.6345 0.6391 0.7538 0.7606 0.7833 0.7913 1.0240 1.0260 1.1034 1.1085 3.5806 3.5939 3.6096 3.6230 4.0673 4.0703 4.1005 4.1044 7.7744 7.7769 7.8396 7.8413 8.1997 8.2037 8.2068 8.2085 8.6110 8.6184 8.6717 8.6841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.9018 0.6820 ( 16339 PWs) bands (ev): -15.0055 -15.0053 -14.9915 -14.9912 -13.4352 -13.4349 -13.4056 -13.4053 -13.1197 -13.1190 -13.0899 -13.0891 -12.6933 -12.6929 -12.6655 -12.6649 -12.2301 -12.2299 -12.2229 -12.2227 -11.9546 -11.9544 -11.9500 -11.9498 -10.3033 -10.3031 -10.2891 -10.2889 -4.3315 -4.3169 -4.3029 -4.2906 -3.8592 -3.8497 -3.8251 -3.8116 -3.4530 -3.4386 -3.4061 -3.3938 -2.4837 -2.4677 -2.4226 -2.4050 -1.8217 -1.8034 -1.7582 -1.7471 -1.6356 -1.6255 -1.5635 -1.5437 -1.3764 -1.3722 -1.3597 -1.3525 -1.1504 -1.1427 -1.0939 -1.0861 -0.7963 -0.7900 -0.7592 -0.7403 -0.6797 -0.6536 -0.5952 -0.5735 -0.5023 -0.4822 -0.4610 -0.4475 -0.3923 -0.3791 -0.3436 -0.3373 -0.3012 -0.2763 -0.2338 -0.2259 -0.1379 -0.1206 -0.0800 -0.0620 0.0110 0.0348 0.0745 0.0924 0.3166 0.3220 0.3620 0.3749 0.4778 0.4881 0.5330 0.5442 0.6562 0.6674 0.6799 0.6909 0.9994 1.0073 1.0579 1.0674 3.6483 3.6579 3.6754 3.6863 4.0995 4.1114 4.1268 4.1382 7.9245 7.9288 7.9702 7.9727 8.2658 8.2711 8.3163 8.3185 8.4405 8.4455 8.6284 8.6322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9191 ev ! total energy = -493.06272651 Ry Harris-Foulkes estimate = -493.06272651 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.30333361 Ry hartree contribution = 85.99574318 Ry xc contribution = -166.90249845 Ry ewald contribution = -321.85263762 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlICl6.save init_run : 12.88s CPU 7.97s WALL ( 1 calls) electrons : 259.30s CPU 183.22s WALL ( 1 calls) Called by init_run: wfcinit : 10.64s CPU 6.53s WALL ( 1 calls) potinit : 0.23s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 200.67s CPU 152.24s WALL ( 11 calls) sum_band : 49.50s CPU 26.08s WALL ( 11 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.34s CPU 0.18s WALL ( 11 calls) newd : 8.83s CPU 4.68s WALL ( 11 calls) mix_rho : 0.38s CPU 0.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.39s WALL ( 322 calls) cegterg : 188.97s CPU 146.22s WALL ( 154 calls) Called by sum_band: sum_band:bec : 9.88s CPU 5.00s WALL ( 154 calls) addusdens : 2.33s CPU 1.53s WALL ( 11 calls) Called by *egterg: h_psi : 136.74s CPU 95.33s WALL ( 680 calls) s_psi : 13.42s CPU 11.18s WALL ( 680 calls) g_psi : 0.10s CPU 0.10s WALL ( 512 calls) cdiaghg : 31.80s CPU 30.99s WALL ( 652 calls) cegterg:over : 5.44s CPU 5.39s WALL ( 512 calls) cegterg:upda : 4.05s CPU 3.66s WALL ( 512 calls) cegterg:last : 1.34s CPU 1.34s WALL ( 154 calls) cdiaghg:chol : 1.23s CPU 1.25s WALL ( 652 calls) cdiaghg:inve : 0.92s CPU 0.90s WALL ( 652 calls) cdiaghg:para : 2.38s CPU 2.37s WALL ( 1304 calls) Called by h_psi: h_psi:vloc : 110.98s CPU 76.11s WALL ( 680 calls) h_psi:vnl : 25.54s CPU 19.09s WALL ( 680 calls) add_vuspsi : 13.27s CPU 9.96s WALL ( 680 calls) General routines calbec : 19.95s CPU 13.03s WALL ( 834 calls) fft : 1.24s CPU 0.68s WALL ( 335 calls) ffts : 0.21s CPU 0.12s WALL ( 88 calls) fftw : 136.10s CPU 88.95s WALL ( 248696 calls) interpolate : 0.40s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 99.91s CPU 68.36s WALL ( 249119 calls) PWSCF : 4m41.82s CPU 3m24.07s WALL This run was terminated on: 15:28:46 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=