Program PWSCF v.5.1.1 starts on 14Nov2015 at 16:36:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 128 37 11 4600 739 115 Max 129 38 12 4603 754 117 Sum 6145 1813 535 220843 35741 5601 bravais-lattice index = 14 lattice parameter (alat) = 11.7352 a.u. unit-cell volume = 796.2583 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.735198 celldm(2)= 1.000000 celldm(3)= 0.568921 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.568921 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.757713 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops. (no inversion) found 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2197141), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4394282), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6591424), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8788565), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2197141), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4394282), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6591424), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.8788565), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2197141), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4394282), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6591424), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.8788565), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2197141), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4394282), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6591424), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.8788565), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2197141), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4394282), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6591424), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.8788565), wk = 0.0300000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0600000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0600000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0300000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0600000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0600000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0300000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0600000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0600000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0300000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0600000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0600000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0300000 Dense grid: 220843 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 35741 G-vectors FFT dimensions: ( 54, 54, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 190, 94) NL pseudopotentials 0.36 Mb ( 95, 246) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 4602) G-vector shells 0.02 Mb ( 2165) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 190, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.71 Mb ( 246, 2, 94) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 77.99498, renormalised to 78.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 45.1 secs per-process dynamical memory: 69.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 64.9 secs total energy = -681.55395203 Ry Harris-Foulkes estimate = -681.94061018 Ry estimated scf accuracy < 0.83634354 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 5.3 total cpu time spent up to now is 100.3 secs total energy = -680.36533302 Ry Harris-Foulkes estimate = -683.19986029 Ry estimated scf accuracy < 45.04511366 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.6 total cpu time spent up to now is 129.5 secs total energy = -681.87185084 Ry Harris-Foulkes estimate = -681.89854657 Ry estimated scf accuracy < 0.24410652 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 144.4 secs total energy = -681.87114382 Ry Harris-Foulkes estimate = -681.87859385 Ry estimated scf accuracy < 0.03837610 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 4.2 total cpu time spent up to now is 170.9 secs total energy = -681.87621339 Ry Harris-Foulkes estimate = -681.87911353 Ry estimated scf accuracy < 0.02854451 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 1.1 total cpu time spent up to now is 187.4 secs total energy = -681.87759341 Ry Harris-Foulkes estimate = -681.87762892 Ry estimated scf accuracy < 0.00067737 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.68E-07, avg # of iterations = 4.9 total cpu time spent up to now is 225.3 secs total energy = -681.87801042 Ry Harris-Foulkes estimate = -681.87813964 Ry estimated scf accuracy < 0.00187870 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.68E-07, avg # of iterations = 1.3 total cpu time spent up to now is 239.7 secs total energy = -681.87803342 Ry Harris-Foulkes estimate = -681.87804750 Ry estimated scf accuracy < 0.00056441 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 257.0 secs total energy = -681.87803063 Ry Harris-Foulkes estimate = -681.87804335 Ry estimated scf accuracy < 0.00025361 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 4.0 total cpu time spent up to now is 278.1 secs total energy = -681.87804568 Ry Harris-Foulkes estimate = -681.87804523 Ry estimated scf accuracy < 0.00001658 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 4.7 total cpu time spent up to now is 312.9 secs total energy = -681.87805933 Ry Harris-Foulkes estimate = -681.87805953 Ry estimated scf accuracy < 0.00003420 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 326.7 secs total energy = -681.87805781 Ry Harris-Foulkes estimate = -681.87805948 Ry estimated scf accuracy < 0.00002463 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.3 total cpu time spent up to now is 344.1 secs total energy = -681.87805885 Ry Harris-Foulkes estimate = -681.87805871 Ry estimated scf accuracy < 0.00000060 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-10, avg # of iterations = 5.2 total cpu time spent up to now is 378.2 secs total energy = -681.87805920 Ry Harris-Foulkes estimate = -681.87805913 Ry estimated scf accuracy < 0.00000034 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 394.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4449 PWs) bands (ev): -50.0344 -50.0344 -50.0255 -50.0255 -50.0255 -50.0255 -24.4440 -24.4440 -24.4402 -24.4402 -24.4129 -24.4129 -23.6384 -23.6384 -23.6196 -23.6196 -23.6184 -23.6184 -23.5965 -23.5965 -23.5941 -23.5941 -23.5538 -23.5538 0.6759 0.6759 2.3292 2.3292 2.6883 2.6883 8.2131 8.2131 8.2890 8.2890 8.7444 8.7444 8.8185 8.8185 10.3632 10.3632 10.6001 10.6001 10.7994 10.7994 10.8909 10.8909 11.3043 11.3043 12.4452 12.4452 12.4910 12.4910 12.6195 12.6195 12.7157 12.7157 12.7404 12.7404 12.7428 12.7428 12.8315 12.8315 12.8516 12.8516 13.1504 13.1504 13.1950 13.1950 13.9617 13.9617 14.1960 14.1960 14.2443 14.2443 14.4058 14.4058 14.4094 14.4094 14.6497 14.6497 14.7477 14.7477 14.9293 14.9293 14.9692 14.9692 15.1495 15.1495 15.3594 15.3594 15.3959 15.3959 15.4320 15.4320 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 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 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 0.2197 ( 4443 PWs) bands (ev): -50.0341 -50.0341 -50.0252 -50.0252 -50.0252 -50.0252 -24.4451 -24.4451 -24.4416 -24.4410 -24.4146 -24.4146 -23.6398 -23.6398 -23.6217 -23.6210 -23.6209 -23.6209 -23.5979 -23.5979 -23.5952 -23.5952 -23.5535 -23.5534 0.8296 0.8296 2.4077 2.4077 2.7188 2.7188 8.3649 8.3649 8.4417 8.4443 8.8651 8.8651 8.9420 8.9422 10.0613 10.0613 10.4479 10.4479 10.5894 10.5894 10.7373 10.7373 10.8184 10.8209 12.3337 12.3337 12.3467 12.3711 12.4376 12.4376 12.4505 12.4620 12.5852 12.5852 12.9111 12.9111 12.9757 12.9757 13.0086 13.0141 13.3249 13.3551 13.3770 13.3770 14.0618 14.0618 14.2228 14.2292 14.2517 14.2517 14.4171 14.4171 14.4859 14.4860 14.4868 14.4868 14.6798 14.6798 14.9150 14.9150 14.9412 14.9540 15.2783 15.2783 15.3518 15.3518 15.3719 15.3825 15.4664 15.4664 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 0.9999 0.9999 0.9850 0.9849 0.9840 0.9840 0.0000 0.0000 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 0.4394 ( 4449 PWs) bands (ev): -50.0334 -50.0334 -50.0246 -50.0246 -50.0246 -50.0246 -24.4478 -24.4478 -24.4444 -24.4436 -24.4188 -24.4188 -23.6436 -23.6436 -23.6289 -23.6279 -23.6254 -23.6254 -23.5998 -23.5998 -23.5971 -23.5971 -23.5526 -23.5524 1.2603 1.2603 2.5921 2.5921 2.7955 2.7955 8.7526 8.7526 8.8366 8.8415 9.1464 9.1464 9.2566 9.2566 9.2808 9.2814 9.4141 9.4141 10.0860 10.0860 10.5443 10.5443 10.6374 10.6426 12.1071 12.1240 12.1240 12.1431 12.2755 12.2755 12.2948 12.3029 12.5442 12.5442 13.0435 13.0435 13.0722 13.1253 13.1253 13.1262 13.3400 13.3550 13.3550 13.3672 14.0811 14.0811 14.1797 14.1797 14.3700 14.3929 14.3929 14.4220 14.5574 14.5681 14.5681 14.5937 14.6538 14.6538 14.9579 14.9579 14.9699 14.9807 15.0069 15.0069 15.2411 15.2411 15.2430 15.2559 15.8770 15.8770 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 0.9999 0.2562 0.1354 0.1354 0.0233 0.0003 0.0003 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 0.6591 ( 4502 PWs) bands (ev): -50.0328 -50.0328 -50.0240 -50.0240 -50.0240 -50.0240 -24.4505 -24.4505 -24.4471 -24.4465 -24.4230 -24.4230 -23.6480 -23.6480 -23.6358 -23.6350 -23.6313 -23.6313 -23.6001 -23.6001 -23.5982 -23.5982 -23.5516 -23.5515 1.8561 1.8561 2.7108 2.7108 2.8769 2.8769 8.1593 8.1593 8.5911 8.5911 9.1397 9.1397 9.2389 9.2436 9.6699 9.6699 9.7416 9.7416 9.7601 9.7609 10.3542 10.3542 10.4465 10.4520 11.9676 11.9768 11.9768 11.9937 12.2643 12.2643 12.2742 12.2799 12.4772 12.4772 12.8828 12.8828 12.8869 12.9156 13.3027 13.3027 13.3921 13.3921 13.4382 13.4586 13.8693 13.8693 14.0220 14.0220 14.2428 14.2542 14.2542 14.2705 14.6157 14.6157 14.7494 14.7524 14.7524 14.7584 14.9238 14.9238 15.0446 15.0489 15.0683 15.0683 15.1195 15.1291 15.1291 15.1297 16.1580 16.1580 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8789 ( 4466 PWs) bands (ev): -50.0325 -50.0325 -50.0237 -50.0237 -50.0237 -50.0237 -24.4517 -24.4517 -24.4480 -24.4480 -24.4248 -24.4248 -23.6500 -23.6500 -23.6383 -23.6383 -23.6340 -23.6340 -23.6000 -23.6000 -23.5984 -23.5984 -23.5512 -23.5512 2.2789 2.2789 2.6210 2.6210 2.9122 2.9122 7.7559 7.7559 8.2367 8.2367 9.2756 9.2756 9.3887 9.3887 9.5918 9.5918 10.1000 10.1000 10.1318 10.1318 10.1912 10.1912 10.2181 10.2181 11.9980 11.9980 12.0031 12.0031 12.1583 12.1583 12.1716 12.1716 12.4469 12.4469 12.8255 12.8255 12.8428 12.8428 13.4031 13.4031 13.4474 13.4474 13.5173 13.5173 13.8001 13.8001 13.8775 13.8775 14.1147 14.1147 14.1157 14.1157 14.6037 14.6037 14.7538 14.7538 14.7546 14.7546 14.9769 14.9769 15.0779 15.0779 15.1050 15.1050 15.1053 15.1053 15.1158 15.1158 16.1438 16.1438 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 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 4485 PWs) bands (ev): -50.0336 -50.0336 -50.0262 -50.0262 -50.0255 -50.0255 -24.4428 -24.4426 -24.4388 -24.4386 -24.4153 -24.4153 -23.6364 -23.6359 -23.6189 -23.6187 -23.6156 -23.6151 -23.6019 -23.5997 -23.5929 -23.5902 -23.5589 -23.5584 0.8361 0.8361 2.2388 2.2390 2.5304 2.5306 7.8156 7.8170 8.0519 8.0525 9.1813 9.1971 9.3395 9.3555 10.4087 10.4191 10.4976 10.5059 10.6861 10.6893 10.8930 10.8961 11.4919 11.4965 12.1229 12.1282 12.2003 12.2038 12.2536 12.2559 12.7070 12.7250 12.8455 12.8478 12.9347 12.9396 12.9997 13.0177 13.1381 13.1538 13.2334 13.2695 13.3565 13.3870 13.7921 13.7936 14.2074 14.2360 14.2378 14.2379 14.2744 14.2964 14.3712 14.3725 14.6065 14.6169 14.7268 14.7287 14.8785 14.8820 15.0922 15.0943 15.3671 15.3786 15.3978 15.4041 15.4398 15.4470 15.4814 15.4961 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 0.0092 0.0043 0.0000 0.0000 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 0.2309 0.2197 ( 4462 PWs) bands (ev): -50.0333 -50.0333 -50.0260 -50.0260 -50.0252 -50.0252 -24.4439 -24.4437 -24.4401 -24.4396 -24.4169 -24.4169 -23.6378 -23.6374 -23.6216 -23.6211 -23.6178 -23.6173 -23.6029 -23.6005 -23.5940 -23.5911 -23.5585 -23.5580 0.9840 0.9840 2.3222 2.3225 2.5758 2.5762 7.9686 7.9725 8.1809 8.1818 9.2942 9.3104 9.4389 9.4535 9.9619 9.9841 10.4777 10.4962 10.5604 10.6025 10.6428 10.6679 10.8801 10.9289 12.1503 12.1648 12.1857 12.1919 12.3378 12.3395 12.5388 12.5530 12.6785 12.6988 12.8616 12.8663 13.0769 13.0969 13.1190 13.1420 13.3721 13.4144 13.5233 13.5528 13.8525 13.8574 14.0829 14.1050 14.2939 14.3124 14.3463 14.3566 14.5041 14.5168 14.5934 14.6061 14.6254 14.6279 14.9405 14.9507 15.0505 15.0659 15.2374 15.2476 15.3600 15.3712 15.5930 15.6103 15.6223 15.6400 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 0.9452 0.8718 0.0239 0.0095 0.0023 0.0019 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 0.2309 0.4394 ( 4467 PWs) bands (ev): -50.0327 -50.0327 -50.0253 -50.0253 -50.0246 -50.0246 -24.4466 -24.4465 -24.4430 -24.4423 -24.4210 -24.4209 -23.6418 -23.6415 -23.6285 -23.6276 -23.6237 -23.6233 -23.6040 -23.6010 -23.5958 -23.5926 -23.5575 -23.5571 1.3963 1.3964 2.5248 2.5253 2.6899 2.6905 8.3474 8.3514 8.4861 8.4947 9.2178 9.2379 9.3004 9.3030 9.5683 9.6116 9.8261 9.8330 10.1017 10.1122 10.4999 10.5248 10.6293 10.6599 12.0817 12.0979 12.1279 12.1370 12.3430 12.3477 12.3766 12.3893 12.5252 12.5431 12.8462 12.8500 13.0338 13.0674 13.1960 13.2207 13.3367 13.3655 13.4795 13.5072 13.8899 13.9093 14.1025 14.1117 14.3470 14.3535 14.3950 14.4166 14.5595 14.5729 14.6511 14.6616 14.7199 14.7331 14.9687 14.9923 15.0087 15.0362 15.1073 15.1208 15.3076 15.3082 15.4539 15.4617 15.7781 15.7880 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 0.9999 0.2276 0.0990 0.0004 0.0002 0.0000 0.0000 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 0.2309 0.6591 ( 4461 PWs) bands (ev): -50.0320 -50.0320 -50.0247 -50.0247 -50.0240 -50.0240 -24.4494 -24.4493 -24.4458 -24.4453 -24.4251 -24.4251 -23.6465 -23.6463 -23.6353 -23.6347 -23.6304 -23.6301 -23.6038 -23.6004 -23.5968 -23.5933 -23.5565 -23.5561 1.9578 1.9579 2.6858 2.6862 2.8096 2.8100 8.0960 8.1008 8.2890 8.2927 8.9859 9.0291 9.1395 9.1682 9.5309 9.6079 10.0358 10.0603 10.0726 10.1054 10.3223 10.3558 10.4143 10.4438 12.0358 12.0521 12.0797 12.0947 12.2975 12.3042 12.3207 12.3296 12.5013 12.5014 12.7587 12.7644 12.8242 12.8373 13.3099 13.3245 13.3890 13.4162 13.4355 13.4491 13.7631 13.7781 13.9994 14.0020 14.2056 14.2076 14.2470 14.2578 14.5367 14.5420 14.7499 14.7568 14.8263 14.8301 14.9461 14.9559 15.1305 15.1479 15.1969 15.2092 15.2559 15.2668 15.3265 15.3396 15.8575 15.8612 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 0.6119 0.5157 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.8789 ( 4466 PWs) bands (ev): -50.0317 -50.0317 -50.0244 -50.0244 -50.0237 -50.0237 -24.4506 -24.4505 -24.4469 -24.4468 -24.4268 -24.4268 -23.6486 -23.6484 -23.6380 -23.6378 -23.6333 -23.6331 -23.6035 -23.6001 -23.5970 -23.5934 -23.5561 -23.5557 2.3411 2.3412 2.6437 2.6437 2.8614 2.8615 7.7861 7.7870 7.9053 7.9086 9.2072 9.2309 9.3187 9.3374 9.4897 9.5496 10.0974 10.1720 10.1906 10.2140 10.2641 10.2693 10.3206 10.3482 12.0828 12.0962 12.1464 12.1590 12.1814 12.1861 12.2273 12.2312 12.4891 12.4898 12.7232 12.7284 12.7539 12.7603 13.3626 13.3835 13.4536 13.4584 13.4668 13.4768 13.7165 13.7233 13.8736 13.8740 14.0769 14.0802 14.1094 14.1119 14.5314 14.5315 14.7340 14.7400 14.8355 14.8409 14.9915 14.9921 15.1749 15.2033 15.2207 15.2221 15.2763 15.2847 15.2961 15.3116 15.8870 15.8890 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 0.6991 0.6979 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 4482 PWs) bands (ev): -50.0319 -50.0319 -50.0280 -50.0280 -50.0255 -50.0255 -24.4417 -24.4416 -24.4335 -24.4334 -24.4211 -24.4210 -23.6318 -23.6307 -23.6180 -23.6178 -23.6135 -23.6127 -23.6036 -23.5970 -23.5950 -23.5865 -23.5698 -23.5679 1.2765 1.2766 1.8534 1.8537 2.3247 2.3249 7.4657 7.4663 8.3033 8.3045 8.9630 8.9686 9.9261 9.9365 10.2793 10.2808 10.5365 10.5391 10.8873 10.9114 10.9225 10.9407 11.5362 11.5416 11.8821 11.8858 12.0797 12.0815 12.2647 12.2656 12.5716 12.5804 12.9334 12.9429 13.0651 13.0667 13.1545 13.1621 13.1992 13.2226 13.4462 13.4477 13.5068 13.5124 13.6364 13.6439 14.0688 14.0698 14.1473 14.1513 14.2845 14.2869 14.3103 14.3114 14.5870 14.5899 14.7191 14.7487 15.0175 15.0194 15.0766 15.0929 15.5172 15.5238 15.5909 15.5940 15.6281 15.6348 15.6713 15.6802 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 0.0375 0.0307 0.0000 0.0000 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 0.4619 0.2197 ( 4481 PWs) bands (ev): -50.0316 -50.0316 -50.0277 -50.0277 -50.0253 -50.0253 -24.4429 -24.4426 -24.4350 -24.4344 -24.4226 -24.4224 -23.6333 -23.6324 -23.6207 -23.6203 -23.6166 -23.6157 -23.6040 -23.5976 -23.5949 -23.5869 -23.5695 -23.5677 1.4065 1.4067 1.9554 1.9559 2.3917 2.3924 7.6212 7.6255 8.3784 8.3794 8.9989 9.0052 9.9048 9.9565 10.1227 10.1359 10.4316 10.4810 10.5402 10.5978 10.6203 10.6329 11.1183 11.1948 12.0687 12.0742 12.1056 12.1105 12.3125 12.3180 12.4687 12.4753 12.7846 12.7956 12.8781 12.8951 13.1728 13.1954 13.2220 13.2420 13.3773 13.4142 13.6023 13.6457 13.7148 13.7366 14.0400 14.0607 14.2019 14.2081 14.2758 14.2968 14.5059 14.5132 14.5612 14.5770 14.7477 14.7724 14.9940 15.0041 15.1152 15.1361 15.3161 15.3315 15.4218 15.4487 15.7025 15.7125 15.9044 15.9210 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 0.9379 0.8988 0.2060 0.0754 0.0000 0.0000 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 0.4619 0.4394 ( 4470 PWs) bands (ev): -50.0309 -50.0309 -50.0271 -50.0270 -50.0246 -50.0246 -24.4457 -24.4454 -24.4382 -24.4374 -24.4263 -24.4261 -23.6377 -23.6371 -23.6277 -23.6269 -23.6240 -23.6231 -23.6043 -23.5988 -23.5939 -23.5872 -23.5685 -23.5669 1.7622 1.7626 2.2229 2.2237 2.5593 2.5604 7.9979 8.0016 8.4341 8.4398 8.8762 8.8848 9.4992 9.5137 9.7485 9.8144 10.0611 10.0826 10.1971 10.2340 10.4460 10.4656 10.8171 10.8754 12.1694 12.1763 12.2187 12.2242 12.3159 12.3316 12.4085 12.4181 12.5815 12.5980 12.7597 12.7614 12.9063 12.9381 13.2266 13.2394 13.3641 13.3700 13.5251 13.5604 13.7262 13.7464 14.0442 14.0604 14.3289 14.3498 14.4152 14.4335 14.4829 14.4945 14.7550 14.7697 14.8022 14.8249 15.0099 15.0260 15.1451 15.1579 15.2477 15.2498 15.3152 15.3359 15.7125 15.7284 15.8152 15.8242 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 0.9999 0.9997 0.9880 0.9723 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.6591 ( 4465 PWs) bands (ev): -50.0303 -50.0303 -50.0264 -50.0264 -50.0240 -50.0240 -24.4486 -24.4483 -24.4413 -24.4407 -24.4301 -24.4299 -23.6428 -23.6424 -23.6347 -23.6338 -23.6314 -23.6305 -23.6039 -23.5994 -23.5926 -23.5869 -23.5675 -23.5660 2.2191 2.2196 2.5281 2.5292 2.7194 2.7205 7.7820 7.7900 8.2359 8.2388 8.7001 8.7681 9.0722 9.1404 9.7216 9.7729 10.0159 10.0322 10.2501 10.2984 10.3650 10.3777 10.5739 10.6212 12.2226 12.2339 12.2383 12.2459 12.3468 12.3568 12.4327 12.4437 12.4798 12.4912 12.6674 12.6819 12.6852 12.7028 13.2139 13.2456 13.3139 13.3440 13.4784 13.5283 13.6052 13.6460 13.9141 13.9321 14.2558 14.2714 14.2997 14.3048 14.4640 14.4687 14.7694 14.7738 14.9343 14.9508 15.0619 15.0691 15.2338 15.2457 15.3055 15.3234 15.4013 15.4160 15.5731 15.5823 15.7062 15.7192 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 0.9970 0.9957 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.8789 ( 4468 PWs) bands (ev): -50.0300 -50.0300 -50.0261 -50.0261 -50.0237 -50.0237 -24.4497 -24.4496 -24.4424 -24.4423 -24.4316 -24.4316 -23.6450 -23.6447 -23.6375 -23.6367 -23.6344 -23.6336 -23.6036 -23.5994 -23.5921 -23.5867 -23.5670 -23.5656 2.4830 2.4832 2.6810 2.6810 2.7404 2.7407 7.5059 7.5082 7.8894 7.8915 8.7633 8.7691 9.2229 9.2418 9.8465 9.8888 10.1125 10.1469 10.1767 10.2183 10.2662 10.3055 10.5089 10.5183 12.2450 12.2539 12.2876 12.3042 12.3801 12.3828 12.3909 12.3998 12.4993 12.5071 12.5671 12.5703 12.5827 12.5888 13.2457 13.2671 13.3416 13.3656 13.4872 13.5155 13.5749 13.6037 13.8430 13.8453 14.0834 14.0855 14.1596 14.1608 14.4786 14.4790 14.7656 14.7691 15.0177 15.0203 15.1052 15.1060 15.2770 15.2927 15.3413 15.3471 15.4649 15.4711 15.4960 15.4987 15.6666 15.6688 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 0.9912 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4471 PWs) bands (ev): -50.0323 -50.0323 -50.0275 -50.0275 -50.0255 -50.0255 -24.4417 -24.4417 -24.4350 -24.4350 -24.4195 -24.4195 -23.6319 -23.6319 -23.6190 -23.6190 -23.6123 -23.6123 -23.6027 -23.6027 -23.5892 -23.5892 -23.5667 -23.5667 1.1367 1.1367 2.0841 2.0841 2.2565 2.2565 7.7316 7.7316 7.9501 7.9501 9.0971 9.0971 9.8524 9.8524 10.3195 10.3195 10.5206 10.5206 10.8398 10.8398 10.9239 10.9239 11.6631 11.6631 11.7708 11.7708 12.1710 12.1710 12.1948 12.1948 12.7042 12.7042 12.8151 12.8151 12.8605 12.8605 13.2435 13.2435 13.3901 13.3901 13.4141 13.4141 13.4505 13.4505 13.6255 13.6255 13.9907 13.9907 14.2775 14.2775 14.3203 14.3203 14.3412 14.3412 14.5269 14.5269 14.6298 14.6298 15.0255 15.0255 15.1033 15.1033 15.5335 15.5335 15.5448 15.5448 15.5933 15.5933 15.6226 15.6226 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 0.7640 0.7640 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2197 ( 4478 PWs) bands (ev): -50.0320 -50.0320 -50.0273 -50.0273 -50.0253 -50.0253 -24.4429 -24.4428 -24.4364 -24.4360 -24.4211 -24.4211 -23.6335 -23.6335 -23.6219 -23.6212 -23.6154 -23.6154 -23.6030 -23.6030 -23.5898 -23.5897 -23.5664 -23.5663 1.2727 1.2728 2.1761 2.1763 2.3248 2.3251 7.8581 7.8596 8.0699 8.0761 9.1518 9.1568 9.9167 9.9266 9.9713 9.9984 10.4259 10.4818 10.5447 10.5672 10.8557 10.8635 10.9349 10.9386 12.0967 12.1020 12.1764 12.1777 12.2038 12.2054 12.6070 12.6085 12.6713 12.6745 12.8236 12.8257 13.1338 13.1353 13.3496 13.3829 13.4278 13.4494 13.5671 13.5895 13.7725 13.7778 13.8767 13.9143 14.3619 14.3646 14.3844 14.3930 14.4382 14.4385 14.5400 14.5424 14.6117 14.6272 15.0500 15.0630 15.0689 15.0733 15.3341 15.3521 15.4263 15.4433 15.7231 15.7244 15.8119 15.8185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.5532 0.5080 0.0063 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4394 ( 4471 PWs) bands (ev): -50.0314 -50.0314 -50.0266 -50.0266 -50.0246 -50.0246 -24.4457 -24.4455 -24.4395 -24.4389 -24.4249 -24.4248 -23.6380 -23.6380 -23.6285 -23.6276 -23.6229 -23.6229 -23.6031 -23.6031 -23.5904 -23.5903 -23.5654 -23.5654 1.6474 1.6476 2.4094 2.4096 2.4991 2.4997 8.0796 8.0848 8.3879 8.4051 8.9716 8.9737 9.4186 9.4288 9.8982 9.9024 9.9238 9.9817 10.1275 10.1666 10.5645 10.5751 10.7054 10.7234 12.1347 12.1451 12.2627 12.2767 12.2784 12.2806 12.4379 12.4415 12.5028 12.5085 12.8122 12.8161 12.9155 12.9312 13.2850 13.2863 13.3592 13.3605 13.5322 13.5441 13.7330 13.7720 14.0451 14.0499 14.3888 14.3895 14.4197 14.4215 14.5122 14.5186 14.6445 14.6483 14.8297 14.8409 14.9681 14.9814 15.1008 15.1017 15.2050 15.2200 15.3807 15.3939 15.7071 15.7142 15.7921 15.7939 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 0.9999 0.9999 0.9052 0.8565 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.6591 ( 4463 PWs) bands (ev): -50.0307 -50.0307 -50.0260 -50.0260 -50.0240 -50.0240 -24.4485 -24.4484 -24.4425 -24.4421 -24.4288 -24.4287 -23.6432 -23.6432 -23.6352 -23.6346 -23.6303 -23.6303 -23.6027 -23.6027 -23.5903 -23.5903 -23.5644 -23.5644 2.1395 2.1398 2.6361 2.6362 2.6895 2.6899 7.8127 7.8165 8.2580 8.2600 8.7222 8.7567 9.3391 9.3525 9.4773 9.5282 10.0448 10.0490 10.2489 10.2722 10.3913 10.3955 10.5356 10.5460 12.1452 12.1576 12.2863 12.2989 12.3211 12.3271 12.3781 12.3793 12.4742 12.4765 12.7021 12.7095 12.7241 12.7348 13.2298 13.2504 13.3478 13.3514 13.5064 13.5119 13.6343 13.6631 13.9447 13.9466 14.2537 14.2545 14.2645 14.2734 14.4793 14.4819 14.7926 14.7954 14.9331 14.9352 14.9661 14.9787 15.2359 15.2463 15.2674 15.2681 15.4377 15.4456 15.4993 15.5017 15.7301 15.7316 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 0.9908 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8789 ( 4464 PWs) bands (ev): -50.0304 -50.0304 -50.0257 -50.0257 -50.0237 -50.0237 -24.4497 -24.4497 -24.4436 -24.4436 -24.4304 -24.4304 -23.6455 -23.6455 -23.6377 -23.6377 -23.6334 -23.6334 -23.6025 -23.6025 -23.5901 -23.5901 -23.5639 -23.5639 2.4459 2.4459 2.6738 2.6738 2.7742 2.7742 7.5571 7.5571 7.8784 7.8784 8.8188 8.8188 9.4166 9.4166 9.6098 9.6098 10.1695 10.1695 10.2199 10.2199 10.2841 10.2841 10.4992 10.4992 12.2165 12.2165 12.2876 12.2876 12.3084 12.3084 12.3427 12.3427 12.5103 12.5103 12.5820 12.5820 12.6572 12.6572 13.2584 13.2584 13.3893 13.3893 13.4947 13.4947 13.6253 13.6253 13.8528 13.8528 14.0884 14.0884 14.1419 14.1419 14.4738 14.4738 14.7968 14.7968 14.9600 14.9600 15.0438 15.0438 15.2852 15.2852 15.3798 15.3798 15.4229 15.4229 15.4448 15.4448 15.6878 15.6878 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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4499 PWs) bands (ev): -50.0308 -50.0308 -50.0290 -50.0290 -50.0255 -50.0255 -24.4412 -24.4412 -24.4303 -24.4303 -24.4244 -24.4244 -23.6275 -23.6275 -23.6189 -23.6189 -23.6158 -23.6158 -23.5997 -23.5997 -23.5857 -23.5857 -23.5748 -23.5748 1.6472 1.6472 1.6486 1.6486 2.0942 2.0942 7.6848 7.6848 8.3864 8.3864 8.4160 8.4160 10.2071 10.2071 10.3448 10.3448 10.5963 10.5963 10.8559 10.8559 11.0528 11.0528 11.3039 11.3039 11.9884 11.9884 12.1938 12.1938 12.3009 12.3009 12.6483 12.6483 12.7178 12.7178 12.8092 12.8092 13.3446 13.3446 13.3980 13.3980 13.4272 13.4272 13.5304 13.5304 13.8103 13.8103 13.9962 13.9962 14.0131 14.0131 14.0890 14.0890 14.4433 14.4433 14.5248 14.5248 14.8418 14.8418 14.8630 14.8630 15.1245 15.1245 15.6110 15.6110 15.6381 15.6381 15.6481 15.6481 15.7005 15.7005 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 0.9993 0.9993 0.7902 0.7902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2197 ( 4486 PWs) bands (ev): -50.0305 -50.0305 -50.0287 -50.0287 -50.0253 -50.0253 -24.4425 -24.4423 -24.4318 -24.4313 -24.4260 -24.4258 -23.6292 -23.6292 -23.6216 -23.6213 -23.6187 -23.6185 -23.6007 -23.6005 -23.5856 -23.5856 -23.5745 -23.5745 1.7593 1.7598 1.7610 1.7611 2.1785 2.1790 7.8052 7.8089 8.4326 8.4359 8.5103 8.5105 10.0963 10.1518 10.2893 10.3065 10.3479 10.3942 10.6302 10.6688 10.7152 10.7250 10.9796 11.0582 12.0703 12.0717 12.2245 12.2268 12.3269 12.3305 12.5693 12.5770 12.6557 12.6561 12.6918 12.6952 13.1691 13.1920 13.3677 13.3694 13.5098 13.5195 13.5989 13.6033 13.7823 13.8104 14.0098 14.0414 14.1429 14.1470 14.2085 14.2138 14.4737 14.4768 14.5348 14.5532 14.8313 14.8432 14.8695 14.8790 15.1354 15.1367 15.4280 15.4441 15.4917 15.5128 15.7464 15.7513 15.8567 15.8570 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 0.9938 0.9923 0.6447 0.3192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4394 ( 4478 PWs) bands (ev): -50.0299 -50.0299 -50.0281 -50.0281 -50.0246 -50.0246 -24.4453 -24.4451 -24.4351 -24.4345 -24.4295 -24.4292 -23.6341 -23.6341 -23.6283 -23.6277 -23.6257 -23.6255 -23.6019 -23.6019 -23.5850 -23.5850 -23.5738 -23.5737 2.0529 2.0537 2.0681 2.0681 2.3956 2.3964 7.9956 7.9962 8.4703 8.4798 8.6480 8.6500 9.6354 9.6448 9.8069 9.8430 9.9802 9.9867 10.3578 10.3842 10.4640 10.4663 10.7706 10.8155 12.1842 12.1869 12.2965 12.3139 12.3271 12.3302 12.5044 12.5053 12.5828 12.5999 12.6260 12.6261 12.8545 12.8783 13.2527 13.2715 13.3789 13.3923 13.6129 13.6142 13.7005 13.7394 14.0013 14.0236 14.3819 14.3833 14.3968 14.3979 14.4503 14.4589 14.7159 14.7176 14.8218 14.8493 14.9525 14.9660 15.2085 15.2100 15.2822 15.2877 15.3572 15.3790 15.7690 15.7735 15.8748 15.8787 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 0.9989 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.6591 ( 4467 PWs) bands (ev): -50.0292 -50.0292 -50.0274 -50.0274 -50.0240 -50.0240 -24.4482 -24.4481 -24.4384 -24.4379 -24.4330 -24.4328 -23.6397 -23.6397 -23.6349 -23.6344 -23.6327 -23.6326 -23.6022 -23.6022 -23.5841 -23.5841 -23.5728 -23.5728 2.3963 2.3970 2.4476 2.4476 2.6276 2.6283 7.6394 7.6427 8.3129 8.3188 8.5447 8.5759 9.3412 9.3743 9.7305 9.7442 9.8518 9.8647 10.2999 10.3075 10.3914 10.3919 10.6360 10.6579 12.2448 12.2504 12.3178 12.3287 12.3847 12.3887 12.4328 12.4389 12.5517 12.5655 12.6096 12.6259 12.6505 12.6705 13.1626 13.2025 13.2772 13.2834 13.5486 13.5548 13.5802 13.6287 13.9048 13.9190 14.2719 14.2796 14.2990 14.3008 14.4386 14.4420 14.8228 14.8239 14.9778 14.9923 15.0564 15.0580 15.2689 15.2739 15.3503 15.3507 15.3682 15.3798 15.6214 15.6243 15.7006 15.7112 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 0.9995 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.8789 ( 4470 PWs) bands (ev): -50.0290 -50.0290 -50.0272 -50.0272 -50.0237 -50.0237 -24.4494 -24.4494 -24.4395 -24.4395 -24.4345 -24.4345 -23.6422 -23.6422 -23.6375 -23.6375 -23.6356 -23.6356 -23.6021 -23.6021 -23.5837 -23.5837 -23.5724 -23.5724 2.5596 2.5596 2.6730 2.6730 2.6925 2.6925 7.3643 7.3643 8.0349 8.0349 8.4691 8.4691 9.4552 9.4552 9.9138 9.9138 9.9534 9.9534 10.2062 10.2062 10.3043 10.3043 10.6017 10.6017 12.3252 12.3252 12.3550 12.3550 12.4346 12.4346 12.4482 12.4482 12.4773 12.4773 12.5173 12.5173 12.5479 12.5479 13.2002 13.2002 13.3011 13.3011 13.5026 13.5026 13.5721 13.5721 13.8512 13.8512 14.1104 14.1104 14.1577 14.1577 14.4448 14.4448 14.8573 14.8573 15.0734 15.0734 15.1088 15.1088 15.3598 15.3598 15.3927 15.3927 15.4752 15.4752 15.5298 15.5298 15.6021 15.6021 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 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 14.5429 ev ! total energy = -681.87805932 Ry Harris-Foulkes estimate = -681.87805922 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.12764836 Ry hartree contribution = 137.92895209 Ry xc contribution = -188.60308716 Ry ewald contribution = -473.07564124 Ry smearing contrib. (-TS) = -0.00063465 Ry convergence has been achieved in 15 iterations Writing output data file VFeAs.save init_run : 11.67s CPU 21.23s WALL ( 1 calls) electrons : 346.06s CPU 349.94s WALL ( 1 calls) Called by init_run: wfcinit : 6.39s CPU 7.41s WALL ( 1 calls) potinit : 0.35s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 287.29s CPU 289.12s WALL ( 15 calls) sum_band : 42.33s CPU 42.73s WALL ( 15 calls) v_of_rho : 0.55s CPU 1.50s WALL ( 16 calls) v_h : 0.04s CPU 0.05s WALL ( 16 calls) v_xc : 0.50s CPU 1.04s WALL ( 16 calls) newd : 15.54s CPU 15.96s WALL ( 16 calls) mix_rho : 0.80s CPU 1.39s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.34s WALL ( 775 calls) cegterg : 279.78s CPU 281.39s WALL ( 375 calls) Called by sum_band: sum_band:bec : 4.83s CPU 4.88s WALL ( 375 calls) addusdens : 6.09s CPU 6.09s WALL ( 15 calls) Called by *egterg: h_psi : 125.24s CPU 127.19s WALL ( 1468 calls) s_psi : 18.91s CPU 19.05s WALL ( 1468 calls) g_psi : 0.17s CPU 0.18s WALL ( 1068 calls) cdiaghg : 97.34s CPU 97.42s WALL ( 1443 calls) cegterg:over : 18.44s CPU 18.29s WALL ( 1068 calls) cegterg:upda : 4.33s CPU 4.54s WALL ( 1068 calls) cegterg:last : 2.28s CPU 2.33s WALL ( 375 calls) Called by h_psi: h_psi:vloc : 92.15s CPU 93.17s WALL ( 1468 calls) h_psi:vnl : 32.93s CPU 33.80s WALL ( 1468 calls) add_vuspsi : 14.30s CPU 14.64s WALL ( 1468 calls) General routines calbec : 25.44s CPU 26.00s WALL ( 1843 calls) fft : 1.48s CPU 2.59s WALL ( 480 calls) ffts : 0.10s CPU 0.12s WALL ( 124 calls) fftw : 94.54s CPU 95.61s WALL ( 435968 calls) interpolate : 0.38s CPU 0.41s WALL ( 124 calls) Parallel routines fft_scatter : 58.14s CPU 58.75s WALL ( 436572 calls) PWSCF : 6m 8.55s CPU 6m47.74s WALL This run was terminated on: 16:43:34 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=