Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 115 73 20 5818 2907 427 Max 116 74 21 5825 2930 431 Sum 4169 2647 733 209601 105009 15415 bravais-lattice index = 14 lattice parameter (alat) = 13.6759 a.u. unit-cell volume = 2198.7620 (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 = 50.0000 Ry charge density cutoff = 317.0000 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)= 13.675947 celldm(2)= 0.885312 celldm(3)= 1.014274 celldm(4)= 0.289049 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 0.885312 0.000000 ) a(3) = ( 0.000000 0.293174 0.970979 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.129546 -0.341051 ) b(3) = ( 0.000000 0.000000 1.029888 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 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 0.3432961), wk = 0.0555556 k( 3) = ( 0.0000000 0.2823865 -0.0852629), wk = 0.0555556 k( 4) = ( 0.0000000 0.2823865 0.2580332), wk = 0.0555556 k( 5) = ( 0.0000000 0.2823865 -0.4285590), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5647729 0.1705257), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5647729 0.5138219), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3432961), wk = 0.1111111 k( 10) = ( 0.3333333 0.2823865 -0.0852629), wk = 0.1111111 k( 11) = ( 0.3333333 0.2823865 0.2580332), wk = 0.1111111 k( 12) = ( 0.3333333 0.2823865 -0.4285590), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5647729 0.1705257), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5647729 0.5138219), 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: 209601 G-vectors FFT dimensions: ( 80, 72, 80) Smooth grid: 105009 G-vectors FFT dimensions: ( 64, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.19 Mb ( 746, 192) NL pseudopotentials 2.82 Mb ( 373, 496) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5822) G-vector shells 0.04 Mb ( 5625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.74 Mb ( 746, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.91 Mb ( 496, 2, 192) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.91562, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 37.6 secs total energy = -1036.84010488 Ry Harris-Foulkes estimate = -1038.71253452 Ry estimated scf accuracy < 2.62430593 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 4.7 total cpu time spent up to now is 61.7 secs total energy = -1037.51162450 Ry Harris-Foulkes estimate = -1038.54407574 Ry estimated scf accuracy < 2.05334660 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 79.3 secs total energy = -1037.94561579 Ry Harris-Foulkes estimate = -1037.95508778 Ry estimated scf accuracy < 0.02523697 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 7.9 total cpu time spent up to now is 113.6 secs total energy = -1037.95222603 Ry Harris-Foulkes estimate = -1037.95828865 Ry estimated scf accuracy < 0.01431193 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-06, avg # of iterations = 2.0 total cpu time spent up to now is 131.1 secs total energy = -1037.95474736 Ry Harris-Foulkes estimate = -1037.95479574 Ry estimated scf accuracy < 0.00011989 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 3.4 total cpu time spent up to now is 152.5 secs total energy = -1037.95477753 Ry Harris-Foulkes estimate = -1037.95477946 Ry estimated scf accuracy < 0.00001666 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 170.2 secs total energy = -1037.95477982 Ry Harris-Foulkes estimate = -1037.95477981 Ry estimated scf accuracy < 0.00000092 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-10, avg # of iterations = 2.7 total cpu time spent up to now is 190.8 secs total energy = -1037.95478005 Ry Harris-Foulkes estimate = -1037.95478022 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 208.6 secs total energy = -1037.95478013 Ry Harris-Foulkes estimate = -1037.95478013 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 2.6 total cpu time spent up to now is 227.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13161 PWs) bands (ev): -24.1963 -24.1963 -24.1640 -24.1640 -24.0875 -24.0875 -24.0749 -24.0749 -20.3067 -20.3067 -19.8499 -19.8499 -19.7953 -19.7953 -19.7377 -19.7377 -19.5277 -19.5277 -19.4905 -19.4905 -19.4423 -19.4423 -19.1329 -19.1329 -18.7285 -18.7285 -18.7181 -18.7181 -18.6663 -18.6663 -18.6020 -18.6020 -18.4493 -18.4493 -18.3971 -18.3971 -18.3878 -18.3878 -18.3059 -18.3059 -7.9709 -7.9709 -7.9547 -7.9547 -7.8491 -7.8491 -7.7588 -7.7588 -7.6817 -7.6817 -7.6603 -7.6603 -7.6479 -7.6479 -7.5800 -7.5800 -7.5457 -7.5457 -7.5155 -7.5155 -7.4840 -7.4840 -7.4457 -7.4457 -4.8462 -4.8462 -3.4859 -3.4859 -3.4823 -3.4823 -3.2394 -3.2394 -3.1823 -3.1823 -2.8373 -2.8373 -2.7735 -2.7735 -1.9624 -1.9624 -1.8965 -1.8965 -1.5836 -1.5836 -1.4240 -1.4240 -1.4210 -1.4210 -1.3083 -1.3083 -1.2844 -1.2844 -1.2786 -1.2786 -1.2109 -1.2109 -1.1320 -1.1320 -0.8657 -0.8657 -0.8429 -0.8429 -0.8171 -0.8171 -0.4819 -0.4819 -0.4230 -0.4230 -0.3139 -0.3139 -0.2879 -0.2879 -0.1537 -0.1537 -0.0706 -0.0706 0.0064 0.0064 0.0876 0.0876 0.1513 0.1513 0.1943 0.1943 0.2676 0.2676 0.3018 0.3018 0.3231 0.3231 0.3246 0.3246 0.3740 0.3740 0.3878 0.3878 0.4632 0.4632 0.5746 0.5746 0.5917 0.5917 0.7621 0.7621 0.8562 0.8562 0.8676 0.8676 0.8703 0.8703 0.9317 0.9317 1.0227 1.0227 1.1599 1.1599 1.2527 1.2527 1.2747 1.2747 8.4486 8.4486 10.7979 10.7979 11.1481 11.1481 11.3129 11.3129 11.8044 11.8044 12.0681 12.0681 12.2155 12.2155 12.3209 12.3209 12.4937 12.4937 12.7773 12.7773 12.8134 12.8134 12.9189 12.9189 12.9303 12.9303 13.2317 13.2317 13.5276 13.5276 13.5683 13.5683 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 0.3433 ( 13142 PWs) bands (ev): -24.1896 -24.1896 -24.1637 -24.1637 -24.0945 -24.0945 -24.0751 -24.0751 -20.2430 -20.2430 -19.9995 -19.9995 -19.7949 -19.7949 -19.6839 -19.6839 -19.5598 -19.5598 -19.4505 -19.4505 -19.3974 -19.3974 -19.1639 -19.1639 -18.7281 -18.7281 -18.6998 -18.6998 -18.6664 -18.6664 -18.6021 -18.6021 -18.4490 -18.4490 -18.4014 -18.4014 -18.3859 -18.3859 -18.3114 -18.3114 -7.9415 -7.9415 -7.9033 -7.9033 -7.8392 -7.8392 -7.7769 -7.7769 -7.6873 -7.6873 -7.6507 -7.6507 -7.6369 -7.6369 -7.5895 -7.5895 -7.5698 -7.5698 -7.5311 -7.5311 -7.5102 -7.5102 -7.4738 -7.4738 -4.6299 -4.6299 -4.0292 -4.0292 -3.4428 -3.4428 -3.2965 -3.2965 -3.1902 -3.1902 -2.8856 -2.8856 -2.2245 -2.2245 -1.8639 -1.8639 -1.7821 -1.7821 -1.6290 -1.6290 -1.5586 -1.5586 -1.5189 -1.5189 -1.3286 -1.3286 -1.2876 -1.2876 -1.2754 -1.2754 -1.2724 -1.2724 -1.1210 -1.1210 -0.9391 -0.9391 -0.8439 -0.8439 -0.5783 -0.5783 -0.4860 -0.4860 -0.3770 -0.3770 -0.3029 -0.3029 -0.2154 -0.2154 -0.1954 -0.1954 -0.1303 -0.1303 -0.0930 -0.0930 -0.0594 -0.0594 0.0637 0.0637 0.1204 0.1204 0.1406 0.1406 0.3179 0.3179 0.3672 0.3672 0.4097 0.4097 0.4201 0.4201 0.5368 0.5368 0.5780 0.5780 0.7076 0.7076 0.7192 0.7192 0.7693 0.7693 0.7792 0.7792 0.7876 0.7876 0.8225 0.8225 0.8992 0.8992 1.0207 1.0207 1.1358 1.1358 1.1509 1.1509 1.2078 1.2078 9.0253 9.0253 10.3837 10.3837 10.9520 10.9520 11.1569 11.1569 11.8636 11.8636 11.9992 11.9992 12.1626 12.1626 12.5199 12.5199 12.5356 12.5356 12.9038 12.9038 12.9894 12.9894 13.1493 13.1493 13.2211 13.2211 13.3846 13.3846 13.4043 13.4043 13.5535 13.5535 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 0.2824-0.0853 ( 13149 PWs) bands (ev): -24.1957 -24.1957 -24.1639 -24.1639 -24.0874 -24.0874 -24.0748 -24.0748 -20.3116 -20.3116 -19.8504 -19.8504 -19.7956 -19.7956 -19.7335 -19.7335 -19.5274 -19.5274 -19.4905 -19.4905 -19.4428 -19.4428 -19.1323 -19.1323 -18.7229 -18.7229 -18.7158 -18.7158 -18.6813 -18.6813 -18.6050 -18.6050 -18.4443 -18.4443 -18.4134 -18.4134 -18.3636 -18.3636 -18.3087 -18.3087 -7.9674 -7.9674 -7.9578 -7.9578 -7.8438 -7.8438 -7.7574 -7.7574 -7.6769 -7.6769 -7.6651 -7.6651 -7.6417 -7.6417 -7.5826 -7.5826 -7.5405 -7.5405 -7.5143 -7.5143 -7.4843 -7.4843 -7.4456 -7.4456 -4.8476 -4.8476 -3.4860 -3.4860 -3.4824 -3.4824 -3.2474 -3.2474 -3.1794 -3.1794 -2.8399 -2.8399 -2.7750 -2.7750 -1.9709 -1.9709 -1.9608 -1.9608 -1.5808 -1.5808 -1.4445 -1.4445 -1.3183 -1.3183 -1.3124 -1.3124 -1.3056 -1.3056 -1.2636 -1.2636 -1.2133 -1.2133 -1.1928 -1.1928 -0.8503 -0.8503 -0.8045 -0.8045 -0.7976 -0.7976 -0.4493 -0.4493 -0.4223 -0.4223 -0.3350 -0.3350 -0.2838 -0.2838 -0.1525 -0.1525 -0.0797 -0.0797 0.0289 0.0289 0.1407 0.1407 0.1654 0.1654 0.1837 0.1837 0.2873 0.2873 0.3198 0.3198 0.3441 0.3441 0.3548 0.3548 0.3686 0.3686 0.3913 0.3913 0.4228 0.4228 0.4693 0.4693 0.6171 0.6171 0.7345 0.7345 0.8019 0.8019 0.8320 0.8320 0.8838 0.8838 0.9342 0.9342 0.9781 0.9781 1.1931 1.1931 1.2291 1.2291 1.2764 1.2764 8.8642 8.8642 10.7418 10.7418 11.1207 11.1207 11.2859 11.2859 11.3446 11.3446 12.1083 12.1083 12.1279 12.1279 12.4646 12.4646 12.6870 12.6870 12.8420 12.8420 12.8678 12.8678 12.8767 12.8767 12.9951 12.9951 13.0646 13.0646 13.1076 13.1076 13.5869 13.5869 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 0.2824 0.2580 ( 13143 PWs) bands (ev): -24.1893 -24.1893 -24.1635 -24.1635 -24.0943 -24.0943 -24.0750 -24.0750 -20.2450 -20.2450 -20.0033 -20.0033 -19.7952 -19.7952 -19.6827 -19.6827 -19.5582 -19.5582 -19.4505 -19.4505 -19.3973 -19.3973 -19.1636 -19.1636 -18.7226 -18.7226 -18.6985 -18.6985 -18.6682 -18.6682 -18.6052 -18.6052 -18.4442 -18.4442 -18.4157 -18.4157 -18.3751 -18.3751 -18.3138 -18.3138 -7.9395 -7.9395 -7.9015 -7.9015 -7.8371 -7.8371 -7.7764 -7.7764 -7.6847 -7.6847 -7.6472 -7.6472 -7.6353 -7.6353 -7.5879 -7.5879 -7.5670 -7.5670 -7.5284 -7.5284 -7.5098 -7.5098 -7.4730 -7.4730 -4.6353 -4.6353 -4.0305 -4.0305 -3.4152 -3.4152 -3.2895 -3.2895 -3.1945 -3.1945 -2.8886 -2.8886 -2.2274 -2.2274 -1.8804 -1.8804 -1.7808 -1.7808 -1.6249 -1.6249 -1.5693 -1.5693 -1.5605 -1.5605 -1.3164 -1.3164 -1.3076 -1.3076 -1.2618 -1.2618 -1.2527 -1.2527 -1.1198 -1.1198 -1.0300 -1.0300 -0.8575 -0.8575 -0.6406 -0.6406 -0.4858 -0.4858 -0.3903 -0.3903 -0.2439 -0.2439 -0.2243 -0.2243 -0.1465 -0.1465 -0.1301 -0.1301 -0.0984 -0.0984 -0.0315 -0.0315 0.0093 0.0093 0.1390 0.1390 0.1699 0.1699 0.3207 0.3207 0.3436 0.3436 0.3967 0.3967 0.4144 0.4144 0.5365 0.5365 0.6360 0.6360 0.6585 0.6585 0.7105 0.7105 0.7365 0.7365 0.8056 0.8056 0.8241 0.8241 0.8375 0.8375 0.8797 0.8797 0.9864 0.9864 1.1886 1.1886 1.1924 1.1924 1.2155 1.2155 9.1454 9.1454 10.7495 10.7495 10.9506 10.9506 11.0585 11.0585 11.7152 11.7152 11.9465 11.9465 12.2192 12.2192 12.5318 12.5318 12.7306 12.7306 12.8441 12.8441 12.9780 12.9780 13.0542 13.0542 13.0724 13.0724 13.2290 13.2290 13.2429 13.2429 13.3558 13.3558 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 0.2824-0.4286 ( 13114 PWs) bands (ev): -24.1891 -24.1891 -24.1636 -24.1636 -24.0944 -24.0944 -24.0750 -24.0750 -20.2484 -20.2484 -19.9995 -19.9995 -19.7952 -19.7952 -19.6795 -19.6795 -19.5602 -19.5602 -19.4505 -19.4505 -19.3977 -19.3977 -19.1633 -19.1633 -18.7226 -18.7226 -18.7069 -18.7069 -18.6692 -18.6692 -18.6052 -18.6052 -18.4440 -18.4440 -18.4134 -18.4134 -18.3689 -18.3689 -18.3141 -18.3141 -7.9394 -7.9394 -7.9043 -7.9043 -7.8350 -7.8350 -7.7750 -7.7750 -7.6856 -7.6856 -7.6503 -7.6503 -7.6338 -7.6338 -7.5895 -7.5895 -7.5679 -7.5679 -7.5272 -7.5272 -7.5098 -7.5098 -7.4740 -7.4740 -4.6301 -4.6301 -4.0324 -4.0324 -3.4515 -3.4515 -3.2720 -3.2720 -3.1982 -3.1982 -2.8859 -2.8859 -2.2316 -2.2316 -1.9208 -1.9208 -1.7865 -1.7865 -1.6301 -1.6301 -1.5686 -1.5686 -1.5550 -1.5550 -1.3412 -1.3412 -1.2845 -1.2845 -1.2668 -1.2668 -1.2407 -1.2407 -1.0606 -1.0606 -0.9124 -0.9124 -0.8595 -0.8595 -0.5499 -0.5499 -0.4638 -0.4638 -0.4287 -0.4287 -0.3050 -0.3050 -0.2093 -0.2093 -0.1582 -0.1582 -0.1377 -0.1377 -0.1069 -0.1069 -0.0464 -0.0464 0.0421 0.0421 0.0919 0.0919 0.1412 0.1412 0.3199 0.3199 0.3362 0.3362 0.4305 0.4305 0.4374 0.4374 0.5135 0.5135 0.5950 0.5950 0.6801 0.6801 0.7409 0.7409 0.7505 0.7505 0.8067 0.8067 0.8123 0.8123 0.8180 0.8180 0.8857 0.8857 0.9740 0.9740 1.1330 1.1330 1.1525 1.1525 1.2074 1.2074 9.5996 9.5996 10.3080 10.3080 10.7750 10.7750 11.1753 11.1753 11.3589 11.3589 11.9436 11.9436 12.3084 12.3084 12.5011 12.5011 12.6478 12.6478 12.8549 12.8549 13.0229 13.0229 13.0802 13.0802 13.1179 13.1179 13.3455 13.3455 13.4000 13.4000 13.7034 13.7034 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 = 0.0000-0.5648 0.1705 ( 13106 PWs) bands (ev): -24.1951 -24.1951 -24.1638 -24.1638 -24.0872 -24.0872 -24.0748 -24.0748 -20.3166 -20.3166 -19.8509 -19.8509 -19.7959 -19.7959 -19.7293 -19.7293 -19.5271 -19.5271 -19.4906 -19.4906 -19.4433 -19.4433 -19.1317 -19.1317 -18.7172 -18.7172 -18.7069 -18.7069 -18.7027 -18.7027 -18.6084 -18.6084 -18.4391 -18.4391 -18.4194 -18.4194 -18.3502 -18.3502 -18.3118 -18.3118 -7.9629 -7.9629 -7.9618 -7.9618 -7.8383 -7.8383 -7.7561 -7.7561 -7.6718 -7.6718 -7.6701 -7.6701 -7.6355 -7.6355 -7.5853 -7.5853 -7.5355 -7.5355 -7.5129 -7.5129 -7.4844 -7.4844 -7.4454 -7.4454 -4.8491 -4.8491 -3.4861 -3.4861 -3.4829 -3.4829 -3.2554 -3.2554 -3.1764 -3.1764 -2.8424 -2.8424 -2.7763 -2.7763 -2.0217 -2.0217 -1.9623 -1.9623 -1.6288 -1.6288 -1.4135 -1.4135 -1.3598 -1.3598 -1.3405 -1.3405 -1.3072 -1.3072 -1.2209 -1.2209 -1.2117 -1.2117 -1.0858 -1.0858 -0.8585 -0.8585 -0.7942 -0.7942 -0.7728 -0.7728 -0.4282 -0.4282 -0.4139 -0.4139 -0.3183 -0.3183 -0.2780 -0.2780 -0.1243 -0.1243 -0.1102 -0.1102 0.0206 0.0206 0.0849 0.0849 0.1270 0.1270 0.1731 0.1731 0.2636 0.2636 0.2877 0.2877 0.3457 0.3457 0.3982 0.3982 0.4071 0.4071 0.4339 0.4339 0.4471 0.4471 0.5282 0.5282 0.6644 0.6644 0.6690 0.6690 0.7018 0.7018 0.8307 0.8307 0.8558 0.8558 0.9334 0.9334 0.9458 0.9458 1.1406 1.1406 1.2634 1.2634 1.2808 1.2808 9.8914 9.8914 9.9043 9.9043 10.9133 10.9133 11.1245 11.1245 11.3375 11.3375 12.1280 12.1280 12.3386 12.3386 12.3438 12.3438 12.6705 12.6705 12.8450 12.8450 12.8709 12.8709 13.0025 13.0025 13.0551 13.0551 13.3048 13.3048 13.4276 13.4276 13.4912 13.4912 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 = 0.0000-0.5648 0.5138 ( 13133 PWs) bands (ev): -24.1888 -24.1888 -24.1634 -24.1634 -24.0942 -24.0942 -24.0749 -24.0749 -20.2504 -20.2504 -20.0033 -20.0033 -19.7955 -19.7955 -19.6782 -19.6782 -19.5586 -19.5586 -19.4505 -19.4505 -19.3976 -19.3976 -19.1630 -19.1630 -18.7168 -18.7168 -18.7065 -18.7065 -18.6701 -18.6701 -18.6086 -18.6086 -18.4390 -18.4390 -18.4222 -18.4222 -18.3638 -18.3638 -18.3167 -18.3167 -7.9377 -7.9377 -7.9021 -7.9021 -7.8329 -7.8329 -7.7745 -7.7745 -7.6834 -7.6834 -7.6466 -7.6466 -7.6320 -7.6320 -7.5880 -7.5880 -7.5652 -7.5652 -7.5244 -7.5244 -7.5094 -7.5094 -7.4733 -7.4733 -4.6354 -4.6354 -4.0336 -4.0336 -3.4241 -3.4241 -3.2650 -3.2650 -3.2024 -3.2024 -2.8889 -2.8889 -2.2344 -2.2344 -1.9356 -1.9356 -1.7848 -1.7848 -1.6293 -1.6293 -1.6051 -1.6051 -1.5626 -1.5626 -1.3310 -1.3310 -1.2958 -1.2958 -1.2580 -1.2580 -1.2526 -1.2526 -1.0658 -1.0658 -0.9679 -0.9679 -0.8568 -0.8568 -0.6228 -0.6228 -0.4571 -0.4571 -0.4492 -0.4492 -0.2368 -0.2368 -0.1920 -0.1920 -0.1707 -0.1707 -0.1430 -0.1430 -0.1322 -0.1322 -0.0231 -0.0231 0.0388 0.0388 0.1082 0.1082 0.1425 0.1425 0.2624 0.2624 0.3871 0.3871 0.4186 0.4186 0.4711 0.4711 0.5021 0.5021 0.6226 0.6226 0.6664 0.6664 0.7136 0.7136 0.7271 0.7271 0.8131 0.8131 0.8370 0.8370 0.8482 0.8482 0.8837 0.8837 0.9456 0.9456 1.1345 1.1345 1.2014 1.2014 1.2366 1.2366 9.9046 9.9046 10.4938 10.4938 10.6789 10.6789 11.0858 11.0858 11.2311 11.2311 11.9313 11.9313 12.3973 12.3973 12.6300 12.6300 12.7360 12.7360 12.8510 12.8510 12.9899 12.9899 13.0269 13.0269 13.0818 13.0819 13.1572 13.1572 13.2945 13.2946 13.4191 13.4192 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 ( 13143 PWs) bands (ev): -24.1877 -24.1877 -24.1715 -24.1715 -24.0849 -24.0849 -24.0787 -24.0787 -20.2277 -20.2277 -20.0180 -20.0180 -19.8002 -19.8002 -19.7037 -19.7037 -19.5162 -19.5162 -19.4990 -19.4990 -19.3395 -19.3395 -19.1878 -19.1878 -18.7270 -18.7270 -18.6909 -18.6909 -18.6700 -18.6700 -18.6181 -18.6181 -18.4379 -18.4379 -18.4065 -18.4065 -18.3700 -18.3700 -18.3249 -18.3249 -7.9648 -7.9648 -7.9571 -7.9571 -7.8273 -7.8273 -7.7827 -7.7827 -7.6781 -7.6781 -7.6668 -7.6668 -7.6260 -7.6260 -7.5930 -7.5930 -7.5347 -7.5347 -7.5084 -7.5084 -7.4925 -7.4925 -7.4625 -7.4625 -4.6295 -4.6295 -4.0544 -4.0544 -3.4565 -3.4565 -3.3208 -3.3208 -3.0979 -3.0979 -2.9061 -2.9061 -2.2610 -2.2610 -1.8334 -1.8334 -1.7759 -1.7759 -1.6699 -1.6699 -1.6086 -1.6086 -1.3887 -1.3887 -1.3537 -1.3537 -1.2966 -1.2966 -1.2803 -1.2803 -1.2392 -1.2392 -1.2077 -1.2077 -0.9007 -0.9007 -0.8782 -0.8782 -0.6354 -0.6354 -0.4258 -0.4258 -0.3993 -0.3993 -0.2977 -0.2977 -0.2743 -0.2743 -0.2571 -0.2571 -0.1351 -0.1351 -0.0420 -0.0420 0.0606 0.0606 0.0819 0.0819 0.2093 0.2093 0.2429 0.2429 0.3024 0.3024 0.3475 0.3475 0.3581 0.3581 0.3657 0.3657 0.5288 0.5288 0.5553 0.5553 0.5767 0.5767 0.6315 0.6315 0.7623 0.7623 0.8126 0.8126 0.8595 0.8595 0.8694 0.8694 0.8931 0.8931 0.9177 0.9177 1.1414 1.1414 1.2443 1.2443 1.2606 1.2606 8.9656 8.9656 10.1335 10.1335 11.2621 11.2621 11.3626 11.3626 11.7138 11.7138 11.8180 11.8180 12.2350 12.2350 12.4153 12.4153 12.5386 12.5386 12.5874 12.5874 12.7074 12.7074 12.7167 12.7167 13.1345 13.1345 13.3437 13.3437 13.4061 13.4061 13.5156 13.5156 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 0.3433 ( 13127 PWs) bands (ev): -24.1824 -24.1824 -24.1693 -24.1693 -24.0906 -24.0906 -24.0807 -24.0807 -20.1690 -20.1690 -19.9760 -19.9760 -19.9349 -19.9349 -19.7738 -19.7738 -19.4924 -19.4924 -19.4202 -19.4202 -19.3226 -19.3226 -19.2041 -19.2041 -18.7236 -18.7236 -18.6901 -18.6901 -18.6637 -18.6637 -18.6174 -18.6174 -18.4388 -18.4388 -18.4066 -18.4066 -18.3737 -18.3737 -18.3295 -18.3295 -7.9308 -7.9308 -7.9071 -7.9071 -7.8263 -7.8263 -7.7920 -7.7920 -7.6807 -7.6807 -7.6521 -7.6521 -7.6232 -7.6232 -7.5947 -7.5947 -7.5599 -7.5599 -7.5329 -7.5329 -7.5180 -7.5180 -7.4908 -7.4908 -4.4505 -4.4505 -3.9614 -3.9614 -3.9372 -3.9372 -3.6544 -3.6544 -2.7604 -2.7604 -2.4025 -2.4025 -2.3828 -2.3828 -1.8259 -1.8259 -1.7954 -1.7954 -1.6617 -1.6617 -1.6185 -1.6185 -1.5577 -1.5577 -1.4640 -1.4640 -1.2021 -1.2021 -1.1650 -1.1650 -1.1357 -1.1357 -1.0666 -1.0666 -0.9625 -0.9625 -0.8723 -0.8723 -0.6379 -0.6379 -0.5417 -0.5417 -0.4799 -0.4799 -0.4384 -0.4384 -0.3661 -0.3661 -0.2885 -0.2885 -0.1998 -0.1998 -0.0940 -0.0940 -0.0324 -0.0324 0.1291 0.1291 0.1922 0.1922 0.2533 0.2533 0.3110 0.3110 0.3933 0.3933 0.4915 0.4915 0.5361 0.5361 0.5703 0.5703 0.6139 0.6139 0.6717 0.6717 0.7210 0.7210 0.7628 0.7628 0.7725 0.7725 0.7991 0.7991 0.8451 0.8451 0.8902 0.8902 0.9223 0.9223 1.1282 1.1282 1.1474 1.1474 1.1770 1.1770 9.4632 9.4632 10.4499 10.4499 10.6518 10.6518 11.1097 11.1097 11.8204 11.8204 11.9072 11.9072 12.1086 12.1086 12.1652 12.1652 12.5771 12.5771 12.6398 12.6398 12.7384 12.7384 12.7815 12.7815 13.2746 13.2746 13.3312 13.3312 13.5366 13.5366 13.7240 13.7240 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 0.2824-0.0853 ( 13141 PWs) bands (ev): -24.1872 -24.1872 -24.1713 -24.1713 -24.0848 -24.0848 -24.0786 -24.0786 -20.2311 -20.2311 -20.0181 -20.0181 -19.8005 -19.8005 -19.7032 -19.7032 -19.5162 -19.5162 -19.4990 -19.4990 -19.3387 -19.3387 -19.1871 -19.1871 -18.7264 -18.7264 -18.7033 -18.7033 -18.6641 -18.6641 -18.6195 -18.6195 -18.4378 -18.4378 -18.4194 -18.4194 -18.3521 -18.3521 -18.3222 -18.3222 -7.9633 -7.9633 -7.9584 -7.9584 -7.8236 -7.8236 -7.7807 -7.7807 -7.6768 -7.6768 -7.6685 -7.6685 -7.6225 -7.6225 -7.5931 -7.5931 -7.5319 -7.5319 -7.5082 -7.5082 -7.4921 -7.4921 -7.4625 -7.4625 -4.6303 -4.6303 -4.0543 -4.0543 -3.4440 -3.4440 -3.3107 -3.3107 -3.0962 -3.0962 -2.9076 -2.9076 -2.2611 -2.2611 -1.8835 -1.8835 -1.7747 -1.7747 -1.6973 -1.6973 -1.6080 -1.6080 -1.3946 -1.3946 -1.3477 -1.3477 -1.2982 -1.2982 -1.2720 -1.2720 -1.2498 -1.2498 -1.1278 -1.1278 -0.9544 -0.9544 -0.8684 -0.8684 -0.6319 -0.6319 -0.4460 -0.4460 -0.3865 -0.3865 -0.3130 -0.3130 -0.2713 -0.2713 -0.2064 -0.2064 -0.1137 -0.1137 -0.0541 -0.0541 0.0601 0.0601 0.0920 0.0920 0.1850 0.1850 0.2543 0.2543 0.2682 0.2682 0.3412 0.3412 0.3658 0.3658 0.3878 0.3878 0.4731 0.4731 0.5329 0.5329 0.5790 0.5790 0.6681 0.6681 0.7612 0.7612 0.7979 0.7979 0.8309 0.8309 0.8446 0.8446 0.8826 0.8826 0.9544 0.9544 1.1654 1.1654 1.2360 1.2360 1.2591 1.2591 9.3191 9.3191 10.3184 10.3184 11.2466 11.2466 11.3733 11.3733 11.4096 11.4096 11.5505 11.5505 12.2531 12.2531 12.3649 12.3649 12.4775 12.4775 12.6170 12.6170 12.8352 12.8352 12.8742 12.8742 12.9958 12.9958 13.0481 13.0481 13.2734 13.2735 13.5158 13.5158 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 0.2824 0.2580 ( 13120 PWs) bands (ev): -24.1822 -24.1822 -24.1691 -24.1691 -24.0904 -24.0904 -24.0806 -24.0806 -20.1705 -20.1705 -19.9763 -19.9763 -19.9374 -19.9374 -19.7739 -19.7739 -19.4919 -19.4919 -19.4197 -19.4197 -19.3224 -19.3224 -19.2038 -19.2038 -18.7225 -18.7225 -18.7031 -18.7031 -18.6507 -18.6507 -18.6164 -18.6164 -18.4395 -18.4395 -18.4208 -18.4208 -18.3611 -18.3611 -18.3281 -18.3281 -7.9286 -7.9286 -7.9056 -7.9056 -7.8252 -7.8252 -7.7914 -7.7914 -7.6772 -7.6772 -7.6502 -7.6502 -7.6218 -7.6218 -7.5941 -7.5941 -7.5589 -7.5589 -7.5309 -7.5309 -7.5180 -7.5180 -7.4904 -7.4904 -4.4458 -4.4458 -3.9458 -3.9458 -3.9325 -3.9325 -3.6492 -3.6492 -2.7611 -2.7611 -2.4032 -2.4032 -2.3834 -2.3834 -1.8361 -1.8361 -1.8034 -1.8034 -1.6741 -1.6741 -1.6278 -1.6278 -1.5462 -1.5462 -1.4794 -1.4794 -1.1877 -1.1877 -1.1596 -1.1596 -1.1311 -1.1311 -1.0348 -1.0348 -0.9808 -0.9808 -0.8787 -0.8787 -0.6736 -0.6736 -0.6435 -0.6435 -0.4771 -0.4771 -0.4318 -0.4318 -0.3869 -0.3869 -0.3025 -0.3025 -0.2444 -0.2444 -0.1379 -0.1379 -0.0616 -0.0616 0.1576 0.1576 0.2157 0.2157 0.2639 0.2639 0.3094 0.3094 0.4210 0.4210 0.4839 0.4839 0.5369 0.5369 0.5652 0.5652 0.6310 0.6310 0.6745 0.6745 0.7063 0.7063 0.7444 0.7444 0.8005 0.8005 0.8293 0.8293 0.8426 0.8426 0.8721 0.8721 0.9597 0.9597 1.1608 1.1608 1.1942 1.1942 1.2087 1.2087 9.5650 9.5650 10.5010 10.5010 10.9317 10.9317 11.1078 11.1078 11.8009 11.8009 11.8320 11.8320 12.0983 12.0983 12.3144 12.3144 12.4488 12.4488 12.6253 12.6253 12.6691 12.6691 12.8037 12.8037 13.1131 13.1131 13.2064 13.2064 13.2697 13.2697 13.3828 13.3828 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 0.2824-0.4286 ( 13124 PWs) bands (ev): -24.1820 -24.1820 -24.1691 -24.1691 -24.0905 -24.0905 -24.0806 -24.0806 -20.1727 -20.1727 -19.9763 -19.9763 -19.9349 -19.9349 -19.7734 -19.7734 -19.4919 -19.4919 -19.4201 -19.4201 -19.3223 -19.3223 -19.2036 -19.2036 -18.7236 -18.7236 -18.7036 -18.7036 -18.6546 -18.6546 -18.6180 -18.6180 -18.4387 -18.4387 -18.4198 -18.4198 -18.3572 -18.3572 -18.3271 -18.3271 -7.9302 -7.9302 -7.9071 -7.9071 -7.8233 -7.8233 -7.7900 -7.7900 -7.6809 -7.6809 -7.6516 -7.6516 -7.6209 -7.6209 -7.5938 -7.5938 -7.5585 -7.5585 -7.5316 -7.5316 -7.5164 -7.5164 -7.4909 -7.4909 -4.4522 -4.4522 -3.9648 -3.9648 -3.9270 -3.9270 -3.6332 -3.6332 -2.7641 -2.7641 -2.4057 -2.4057 -2.3836 -2.3836 -1.8511 -1.8511 -1.8105 -1.8105 -1.6901 -1.6901 -1.6201 -1.6201 -1.5598 -1.5598 -1.4656 -1.4656 -1.1963 -1.1963 -1.1425 -1.1425 -1.1209 -1.1209 -1.0393 -1.0393 -0.9602 -0.9602 -0.9191 -0.9191 -0.5836 -0.5836 -0.5111 -0.5111 -0.4743 -0.4743 -0.4344 -0.4344 -0.3713 -0.3713 -0.3010 -0.3010 -0.2363 -0.2363 -0.1747 -0.1747 -0.0690 -0.0690 0.1437 0.1437 0.1596 0.1596 0.2842 0.2842 0.3058 0.3058 0.3879 0.3879 0.4612 0.4612 0.5165 0.5165 0.5770 0.5770 0.6474 0.6474 0.6585 0.6585 0.7276 0.7276 0.7746 0.7746 0.7995 0.7995 0.8181 0.8181 0.8384 0.8384 0.8788 0.8788 0.9569 0.9569 1.1356 1.1356 1.1418 1.1418 1.1750 1.1750 9.9501 9.9501 10.5745 10.5745 10.6562 10.6562 11.0985 11.0985 11.4577 11.4577 11.6451 11.6451 12.0647 12.0647 12.1075 12.1075 12.5836 12.5836 12.6425 12.6425 12.7202 12.7202 12.8366 12.8366 13.0506 13.0506 13.1891 13.1891 13.6978 13.6978 13.7592 13.7592 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 = 0.3333-0.5648 0.1705 ( 13120 PWs) bands (ev): -24.1868 -24.1868 -24.1711 -24.1711 -24.0847 -24.0847 -24.0785 -24.0785 -20.2345 -20.2345 -20.0183 -20.0183 -19.8009 -19.8009 -19.7027 -19.7027 -19.5161 -19.5161 -19.4991 -19.4991 -19.3378 -19.3378 -19.1865 -19.1865 -18.7249 -18.7249 -18.7141 -18.7141 -18.6607 -18.6607 -18.6207 -18.6207 -18.4373 -18.4373 -18.4274 -18.4274 -18.3393 -18.3393 -18.3197 -18.3197 -7.9615 -7.9615 -7.9599 -7.9599 -7.8198 -7.8198 -7.7788 -7.7788 -7.6757 -7.6757 -7.6694 -7.6694 -7.6192 -7.6192 -7.5937 -7.5937 -7.5292 -7.5292 -7.5080 -7.5080 -7.4919 -7.4919 -7.4626 -7.4626 -4.6310 -4.6310 -4.0542 -4.0542 -3.4311 -3.4311 -3.3006 -3.3006 -3.0944 -3.0944 -2.9091 -2.9091 -2.2606 -2.2606 -1.9259 -1.9259 -1.7742 -1.7742 -1.7257 -1.7257 -1.6079 -1.6079 -1.3865 -1.3865 -1.3484 -1.3484 -1.3102 -1.3102 -1.2799 -1.2799 -1.2375 -1.2375 -1.0865 -1.0865 -0.9529 -0.9529 -0.8550 -0.8550 -0.6239 -0.6239 -0.4969 -0.4969 -0.3811 -0.3811 -0.3079 -0.3079 -0.2697 -0.2697 -0.1915 -0.1915 -0.0886 -0.0886 -0.0624 -0.0624 0.0716 0.0716 0.0893 0.0893 0.1499 0.1499 0.2013 0.2013 0.2872 0.2872 0.3040 0.3040 0.4229 0.4229 0.4389 0.4389 0.4607 0.4607 0.5104 0.5104 0.5959 0.5959 0.6924 0.6924 0.7172 0.7172 0.7720 0.7720 0.8072 0.8072 0.8269 0.8269 0.8746 0.8746 0.9759 0.9759 1.1616 1.1616 1.2472 1.2472 1.2632 1.2632 10.1500 10.1500 10.2028 10.2028 10.8790 10.8790 11.2449 11.2449 11.3006 11.3006 11.3761 11.3761 12.2237 12.2237 12.3838 12.3838 12.5197 12.5197 12.5801 12.5801 12.7526 12.7526 12.7658 12.7658 13.0785 13.0785 13.1422 13.1422 13.3641 13.3641 13.4794 13.4794 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 = 0.3333-0.5648 0.5138 ( 13135 PWs) bands (ev): -24.1818 -24.1818 -24.1689 -24.1689 -24.0902 -24.0902 -24.0805 -24.0805 -20.1741 -20.1741 -19.9766 -19.9766 -19.9374 -19.9374 -19.7735 -19.7735 -19.4914 -19.4914 -19.4197 -19.4197 -19.3221 -19.3221 -19.2033 -19.2033 -18.7214 -18.7214 -18.7137 -18.7137 -18.6456 -18.6456 -18.6171 -18.6171 -18.4388 -18.4388 -18.4299 -18.4299 -18.3492 -18.3492 -18.3259 -18.3259 -7.9281 -7.9281 -7.9056 -7.9056 -7.8221 -7.8221 -7.7894 -7.7894 -7.6774 -7.6774 -7.6498 -7.6498 -7.6194 -7.6194 -7.5933 -7.5933 -7.5576 -7.5576 -7.5297 -7.5297 -7.5165 -7.5165 -7.4906 -7.4906 -4.4475 -4.4475 -3.9477 -3.9477 -3.9237 -3.9237 -3.6280 -3.6280 -2.7647 -2.7647 -2.4064 -2.4064 -2.3840 -2.3840 -1.8616 -1.8616 -1.8175 -1.8175 -1.7015 -1.7015 -1.6290 -1.6290 -1.5480 -1.5480 -1.4804 -1.4804 -1.1922 -1.1922 -1.1396 -1.1396 -1.1150 -1.1150 -1.0060 -1.0060 -0.9816 -0.9816 -0.9065 -0.9065 -0.6435 -0.6435 -0.5901 -0.5901 -0.4747 -0.4747 -0.4371 -0.4371 -0.3922 -0.3922 -0.3025 -0.3025 -0.2627 -0.2627 -0.2166 -0.2166 -0.1447 -0.1447 0.1686 0.1686 0.1951 0.1951 0.2761 0.2761 0.3442 0.3442 0.4019 0.4019 0.4864 0.4864 0.5115 0.5115 0.5656 0.5656 0.6439 0.6439 0.6623 0.6623 0.7205 0.7205 0.7643 0.7643 0.7941 0.7941 0.8518 0.8518 0.8593 0.8593 0.8745 0.8745 0.9794 0.9794 1.1526 1.1526 1.1920 1.1920 1.2123 1.2123 10.2024 10.2024 10.6043 10.6043 10.8279 10.8279 11.1125 11.1125 11.3047 11.3047 11.6063 11.6063 12.0437 12.0437 12.2425 12.2425 12.4973 12.4973 12.5875 12.5875 12.6975 12.6975 12.8320 12.8320 13.0713 13.0713 13.1567 13.1567 13.2549 13.2549 13.4451 13.4451 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 4.2840 ev ! total energy = -1037.95478013 Ry Harris-Foulkes estimate = -1037.95478013 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -505.60426200 Ry hartree contribution = 341.28418056 Ry xc contribution = -211.26808127 Ry ewald contribution = -662.36661742 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KAlF4.save init_run : 11.55s CPU 7.50s WALL ( 1 calls) electrons : 294.81s CPU 215.65s WALL ( 1 calls) Called by init_run: wfcinit : 9.23s CPU 5.84s WALL ( 1 calls) potinit : 0.31s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 235.80s CPU 183.78s WALL ( 10 calls) sum_band : 50.74s CPU 26.87s WALL ( 10 calls) v_of_rho : 0.37s CPU 0.20s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.36s CPU 0.19s WALL ( 11 calls) newd : 7.92s CPU 4.71s WALL ( 11 calls) mix_rho : 0.39s CPU 0.22s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.10s CPU 0.57s WALL ( 294 calls) cegterg : 223.65s CPU 177.47s WALL ( 140 calls) Called by sum_band: sum_band:bec : 5.81s CPU 2.96s WALL ( 140 calls) addusdens : 3.99s CPU 2.66s WALL ( 10 calls) Called by *egterg: h_psi : 136.48s CPU 89.97s WALL ( 661 calls) s_psi : 15.62s CPU 14.66s WALL ( 661 calls) g_psi : 0.24s CPU 0.23s WALL ( 507 calls) cdiaghg : 48.45s CPU 49.13s WALL ( 647 calls) cegterg:over : 9.97s CPU 9.97s WALL ( 507 calls) cegterg:upda : 7.86s CPU 7.89s WALL ( 507 calls) cegterg:last : 3.13s CPU 3.14s WALL ( 140 calls) cdiaghg:chol : 3.29s CPU 3.30s WALL ( 647 calls) cdiaghg:inve : 2.35s CPU 2.41s WALL ( 647 calls) cdiaghg:para : 4.74s CPU 4.68s WALL ( 1294 calls) Called by h_psi: h_psi:vloc : 102.02s CPU 61.99s WALL ( 661 calls) h_psi:vnl : 33.53s CPU 27.32s WALL ( 661 calls) add_vuspsi : 16.16s CPU 13.61s WALL ( 661 calls) General routines calbec : 29.22s CPU 19.75s WALL ( 801 calls) fft : 1.03s CPU 0.58s WALL ( 325 calls) ffts : 0.08s CPU 0.06s WALL ( 84 calls) fftw : 118.75s CPU 69.39s WALL ( 357860 calls) interpolate : 0.22s CPU 0.12s WALL ( 84 calls) Parallel routines fft_scatter : 43.70s CPU 28.94s WALL ( 358269 calls) PWSCF : 5m13.84s CPU 3m57.34s WALL This run was terminated on: 20:25:34 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=