Program PWSCF v.5.1.1 starts on 18Nov2015 at 13: 7:26 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 161 46 13 6503 974 152 Max 162 47 15 6506 995 154 Sum 7765 2209 649 312253 47181 7349 bravais-lattice index = 14 lattice parameter (alat) = 11.8354 a.u. unit-cell volume = 812.4295 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 11.835354 celldm(2)= 1.000000 celldm(3)= 0.565863 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 0.565863 ) 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 1.767212 ) 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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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) Mn 15.00 54.93800 Mn( 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 0.2209015), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4418030), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6627046), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8836061), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2209015), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4418030), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6627046), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.8836061), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2209015), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4418030), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6627046), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.8836061), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2209015), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4418030), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6627046), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.8836061), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2209015), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4418030), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6627046), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.8836061), 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: 312253 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 47181 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 260, 100) NL pseudopotentials 0.49 Mb ( 130, 246) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6506) G-vector shells 0.02 Mb ( 2957) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 260, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.75 Mb ( 246, 2, 100) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 83.99622, renormalised to 84.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 71.7 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 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 98.6 secs total energy = -875.13062109 Ry Harris-Foulkes estimate = -875.67196191 Ry estimated scf accuracy < 1.15858401 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 4.2 total cpu time spent up to now is 132.7 secs total energy = -874.75290388 Ry Harris-Foulkes estimate = -877.54431162 Ry estimated scf accuracy < 32.16446727 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 4.7 total cpu time spent up to now is 166.3 secs total energy = -875.60860524 Ry Harris-Foulkes estimate = -875.65775783 Ry estimated scf accuracy < 0.40428893 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 1.3 total cpu time spent up to now is 185.1 secs total energy = -875.62436301 Ry Harris-Foulkes estimate = -875.64333609 Ry estimated scf accuracy < 0.20086467 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.2 total cpu time spent up to now is 203.7 secs total energy = -875.62974691 Ry Harris-Foulkes estimate = -875.63994305 Ry estimated scf accuracy < 0.06910879 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.23E-05, avg # of iterations = 3.7 total cpu time spent up to now is 230.4 secs total energy = -875.63233592 Ry Harris-Foulkes estimate = -875.64773030 Ry estimated scf accuracy < 0.31183044 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 249.2 secs total energy = -875.63924723 Ry Harris-Foulkes estimate = -875.63974120 Ry estimated scf accuracy < 0.00336391 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 4.8 total cpu time spent up to now is 284.5 secs total energy = -875.64000305 Ry Harris-Foulkes estimate = -875.64089680 Ry estimated scf accuracy < 0.01142296 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 1.3 total cpu time spent up to now is 303.2 secs total energy = -875.64050967 Ry Harris-Foulkes estimate = -875.64052216 Ry estimated scf accuracy < 0.00097379 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 3.7 total cpu time spent up to now is 327.4 secs total energy = -875.64046548 Ry Harris-Foulkes estimate = -875.64059729 Ry estimated scf accuracy < 0.00232546 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 345.7 secs total energy = -875.64053818 Ry Harris-Foulkes estimate = -875.64053765 Ry estimated scf accuracy < 0.00000854 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 5.0 total cpu time spent up to now is 387.5 secs total energy = -875.64054293 Ry Harris-Foulkes estimate = -875.64055025 Ry estimated scf accuracy < 0.00020965 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.7 total cpu time spent up to now is 409.1 secs total energy = -875.64054329 Ry Harris-Foulkes estimate = -875.64054485 Ry estimated scf accuracy < 0.00003786 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.6 total cpu time spent up to now is 430.3 secs total energy = -875.64054367 Ry Harris-Foulkes estimate = -875.64054398 Ry estimated scf accuracy < 0.00000515 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 2.7 total cpu time spent up to now is 451.3 secs total energy = -875.64054393 Ry Harris-Foulkes estimate = -875.64054392 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 5.5 total cpu time spent up to now is 498.1 secs total energy = -875.64054410 Ry Harris-Foulkes estimate = -875.64054411 Ry estimated scf accuracy < 0.00000106 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 1.3 total cpu time spent up to now is 516.9 secs total energy = -875.64054408 Ry Harris-Foulkes estimate = -875.64054410 Ry estimated scf accuracy < 0.00000057 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 3.9 total cpu time spent up to now is 548.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5939 PWs) bands (ev): -65.5292 -65.5292 -65.5274 -65.5274 -65.5274 -65.5274 -35.1658 -35.1658 -35.1629 -35.1629 -35.1548 -35.1548 -33.9716 -33.9716 -33.9637 -33.9637 -33.9559 -33.9559 -33.8015 -33.8015 -33.7968 -33.7968 -33.7950 -33.7950 -0.0634 -0.0634 1.5365 1.5365 1.9186 1.9186 7.4817 7.4817 7.5532 7.5532 7.8220 7.8220 7.8968 7.8968 9.4602 9.4602 9.9888 9.9888 10.0024 10.0024 10.0763 10.0763 10.4955 10.4955 11.5362 11.5362 11.5820 11.5820 11.7034 11.7034 11.7382 11.7382 11.7843 11.7843 11.7925 11.7925 11.8765 11.8765 11.8851 11.8851 12.1687 12.1687 12.2093 12.2093 12.8368 12.8368 12.8626 12.8626 12.8876 12.8876 12.9137 12.9137 12.9568 12.9568 13.2645 13.2645 13.5559 13.5559 13.5944 13.5944 13.6398 13.6398 13.7337 13.7337 13.7559 13.7559 13.8876 13.8876 13.9260 13.9260 13.9349 13.9349 13.9575 13.9575 14.0101 14.0101 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 0.5850 0.5850 0.0771 0.0771 0.0030 0.0030 0.0000 0.0000 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 0.2209 ( 5884 PWs) bands (ev): -65.5291 -65.5291 -65.5273 -65.5273 -65.5273 -65.5273 -35.1660 -35.1660 -35.1632 -35.1631 -35.1551 -35.1551 -33.9719 -33.9719 -33.9641 -33.9641 -33.9563 -33.9563 -33.8019 -33.8019 -33.7973 -33.7971 -33.7954 -33.7954 0.0837 0.0837 1.6115 1.6115 1.9794 1.9794 7.6254 7.6254 7.6981 7.6997 7.9503 7.9503 8.0269 8.0282 9.1423 9.1423 9.7979 9.7979 9.8181 9.8181 9.9533 9.9533 10.0241 10.0277 11.4205 11.4205 11.4365 11.4565 11.5141 11.5141 11.5231 11.5364 11.6244 11.6244 11.9350 11.9350 12.0264 12.0264 12.0557 12.0648 12.2752 12.2851 12.3203 12.3203 12.8677 12.8677 12.9336 12.9522 12.9522 12.9602 12.9814 13.0106 13.0200 13.0200 13.0835 13.0835 13.5477 13.5477 13.5807 13.5839 13.6349 13.6349 13.7178 13.7178 13.8165 13.8165 13.8418 13.8741 13.9204 13.9204 14.0021 14.0021 14.0318 14.0318 14.0378 14.0742 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 0.7214 0.7214 0.1856 0.1533 0.0042 0.0042 0.0000 0.0000 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 0.4418 ( 5920 PWs) bands (ev): -65.5291 -65.5291 -65.5272 -65.5272 -65.5272 -65.5272 -35.1667 -35.1667 -35.1639 -35.1637 -35.1559 -35.1559 -33.9728 -33.9728 -33.9650 -33.9650 -33.9573 -33.9573 -33.8029 -33.8029 -33.7981 -33.7979 -33.7963 -33.7963 0.4987 0.4987 1.7853 1.7853 2.1359 2.1359 8.0060 8.0060 8.0857 8.0881 8.2481 8.2481 8.3586 8.3586 8.3826 8.3846 8.5752 8.5752 9.3673 9.3673 9.7996 9.7996 9.8805 9.8863 11.2133 11.2221 11.2221 11.2426 11.3506 11.3506 11.3666 11.3763 11.5816 11.5816 12.0730 12.0782 12.0782 12.1258 12.1483 12.1483 12.2532 12.2532 12.2538 12.3017 12.8043 12.8043 12.8760 12.8760 13.1519 13.1658 13.1732 13.1732 13.1968 13.1968 13.1996 13.2018 13.5177 13.5177 13.5487 13.5498 13.5656 13.5656 13.5803 13.5803 13.7348 13.7348 13.7381 13.7646 14.1152 14.1152 14.1265 14.1718 14.1930 14.1930 14.3230 14.3230 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 0.9591 0.9591 0.7067 0.6885 0.4099 0.4099 0.1901 0.1901 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 0.6627 ( 5890 PWs) bands (ev): -65.5289 -65.5289 -65.5270 -65.5270 -65.5270 -65.5270 -35.1673 -35.1673 -35.1645 -35.1644 -35.1567 -35.1567 -33.9737 -33.9737 -33.9659 -33.9659 -33.9583 -33.9583 -33.8039 -33.8039 -33.7989 -33.7987 -33.7972 -33.7972 1.0831 1.0831 1.8841 1.8841 2.3087 2.3087 7.3209 7.3209 7.6809 7.6809 8.4293 8.4293 8.5256 8.5276 8.7824 8.7824 8.8640 8.8659 8.8993 8.8993 9.6100 9.6100 9.6917 9.6971 11.0765 11.0791 11.0791 11.0962 11.3411 11.3411 11.3526 11.3618 11.5304 11.5304 11.8602 11.8721 11.8721 11.8773 12.2831 12.2831 12.3453 12.3453 12.4024 12.4236 12.6474 12.6474 12.8776 12.8776 13.1376 13.1513 13.1513 13.1531 13.3373 13.3373 13.3498 13.3512 13.3847 13.3847 13.4550 13.4550 13.4762 13.4800 13.4940 13.4940 13.7138 13.7257 13.7358 13.7358 14.2515 14.2515 14.2642 14.3031 14.4187 14.4187 14.6017 14.6017 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 0.9996 0.9996 0.9980 0.9973 0.9926 0.9926 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 0.0000-0.8836 ( 5920 PWs) bands (ev): -65.5289 -65.5289 -65.5270 -65.5270 -65.5270 -65.5270 -35.1676 -35.1676 -35.1647 -35.1647 -35.1570 -35.1570 -33.9740 -33.9740 -33.9663 -33.9663 -33.9587 -33.9587 -33.8043 -33.8043 -33.7991 -33.7991 -33.7976 -33.7976 1.5477 1.5477 1.7369 1.7369 2.3861 2.3861 6.9349 6.9349 7.3105 7.3105 8.5830 8.5830 8.7150 8.7150 8.7235 8.7235 9.1247 9.1247 9.2115 9.2115 9.4408 9.4408 9.5214 9.5214 11.0863 11.0863 11.0940 11.0940 11.2675 11.2675 11.2825 11.2825 11.5067 11.5067 11.8010 11.8010 11.8048 11.8048 12.3334 12.3334 12.4040 12.4040 12.4861 12.4861 12.5947 12.5947 12.8833 12.8833 13.0728 13.0728 13.0764 13.0764 13.3202 13.3202 13.3271 13.3271 13.3272 13.3272 13.4017 13.4017 13.4208 13.4208 13.4541 13.4541 13.7493 13.7493 13.7750 13.7750 14.3193 14.3193 14.3569 14.3569 14.5665 14.5665 14.6844 14.6844 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 0.9996 0.9996 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 ( 5889 PWs) bands (ev): -65.5290 -65.5290 -65.5275 -65.5275 -65.5273 -65.5273 -35.1652 -35.1652 -35.1626 -35.1626 -35.1556 -35.1556 -33.9706 -33.9706 -33.9637 -33.9637 -33.9568 -33.9568 -33.8011 -33.8011 -33.7970 -33.7970 -33.7953 -33.7953 0.0881 0.0881 1.4360 1.4365 1.7701 1.7706 7.0145 7.0149 7.2514 7.2523 8.3780 8.3924 8.5459 8.5600 9.5038 9.5067 9.6840 9.6864 10.0585 10.0639 10.0876 10.0898 10.6441 10.6466 11.2685 11.2719 11.3016 11.3078 11.3457 11.3504 11.7572 11.7675 11.8082 11.8126 11.9407 11.9426 12.0194 12.0414 12.1159 12.1355 12.2833 12.3223 12.3542 12.3924 12.7346 12.7449 12.8066 12.8135 12.9469 12.9489 12.9538 12.9769 12.9919 13.0089 13.2207 13.2387 13.4945 13.4975 13.5865 13.5881 13.6052 13.6081 13.6792 13.6956 13.7433 13.7491 13.7731 13.7803 13.9447 13.9585 13.9729 13.9890 14.1910 14.1976 14.4326 14.4359 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 0.9923 0.9904 0.1299 0.1174 0.0365 0.0297 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 k = 0.0000 0.2309 0.2209 ( 5892 PWs) bands (ev): -65.5290 -65.5290 -65.5274 -65.5274 -65.5273 -65.5273 -35.1655 -35.1655 -35.1629 -35.1628 -35.1559 -35.1559 -33.9710 -33.9710 -33.9641 -33.9641 -33.9573 -33.9572 -33.8015 -33.8015 -33.7975 -33.7973 -33.7957 -33.7957 0.2308 0.2309 1.5179 1.5183 1.8403 1.8408 7.1656 7.1671 7.3808 7.3813 8.4898 8.5052 8.6411 8.6558 9.0708 9.0872 9.7154 9.7439 9.8416 9.8581 9.8748 9.8939 10.0719 10.1196 11.2508 11.2629 11.2735 11.2798 11.4331 11.4371 11.5985 11.6065 11.7307 11.7478 11.8333 11.8358 12.0979 12.1149 12.1233 12.1560 12.3548 12.3883 12.5274 12.5450 12.6704 12.6811 12.8894 12.8981 12.9292 12.9389 13.0260 13.0471 13.0992 13.1105 13.1584 13.1725 13.4360 13.4366 13.5503 13.5536 13.6280 13.6416 13.6667 13.6753 13.7982 13.8001 13.9010 13.9225 13.9616 13.9818 14.0155 14.0422 14.2688 14.2805 14.3064 14.3213 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 0.9999 0.9999 0.6816 0.6254 0.0070 0.0026 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 k = 0.0000 0.2309 0.4418 ( 5891 PWs) bands (ev): -65.5289 -65.5289 -65.5273 -65.5273 -65.5272 -65.5272 -35.1661 -35.1661 -35.1636 -35.1634 -35.1567 -35.1567 -33.9719 -33.9718 -33.9650 -33.9650 -33.9583 -33.9582 -33.8025 -33.8025 -33.7983 -33.7981 -33.7966 -33.7966 0.6314 0.6314 1.7151 1.7155 2.0216 2.0221 7.5490 7.5559 7.6766 7.6857 8.3227 8.3475 8.4882 8.4925 8.7717 8.8116 9.0236 9.0338 9.3514 9.3598 9.7236 9.7482 9.8720 9.8995 11.1802 11.1896 11.2219 11.2245 11.4143 11.4188 11.4369 11.4483 11.5947 11.6090 11.8366 11.8421 12.0210 12.0445 12.2007 12.2179 12.3071 12.3491 12.4376 12.4658 12.7493 12.7693 12.8425 12.8646 13.0849 13.0965 13.1263 13.1409 13.2276 13.2476 13.2965 13.3098 13.3915 13.3970 13.5153 13.5320 13.5567 13.5693 13.6089 13.6205 13.8262 13.8434 13.9144 13.9282 13.9470 13.9556 14.0865 14.1112 14.4552 14.4796 14.5854 14.6103 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 0.9654 0.8911 0.5711 0.3456 0.0279 0.0121 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 0.6627 ( 5906 PWs) bands (ev): -65.5288 -65.5288 -65.5272 -65.5272 -65.5270 -65.5270 -35.1668 -35.1668 -35.1642 -35.1641 -35.1575 -35.1575 -33.9727 -33.9727 -33.9659 -33.9659 -33.9592 -33.9592 -33.8035 -33.8034 -33.7991 -33.7990 -33.7975 -33.7975 1.1876 1.1876 1.8604 1.8606 2.2237 2.2239 7.2383 7.2422 7.4703 7.4728 8.1802 8.2306 8.3328 8.3568 8.7200 8.7923 9.1942 9.2042 9.2216 9.2645 9.5779 9.6232 9.6820 9.7188 11.1326 11.1426 11.1764 11.1868 11.3707 11.3810 11.3912 11.4042 11.5511 11.5518 11.7525 11.7589 11.8095 11.8172 12.2960 12.3047 12.3621 12.3835 12.4039 12.4119 12.6274 12.6396 12.8787 12.8846 13.0983 13.1030 13.1365 13.1408 13.2891 13.3069 13.3274 13.3366 13.3588 13.3667 13.4103 13.4220 13.5397 13.5504 13.5714 13.5836 13.7683 13.7890 13.8635 13.8779 14.0468 14.0521 14.1470 14.1706 14.6881 14.7254 14.7997 14.8448 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 0.8229 0.6798 0.3120 0.1560 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 0.2309-0.8836 ( 5894 PWs) bands (ev): -65.5287 -65.5287 -65.5271 -65.5271 -65.5270 -65.5270 -35.1671 -35.1671 -35.1644 -35.1644 -35.1578 -35.1578 -33.9731 -33.9731 -33.9663 -33.9663 -33.9596 -33.9596 -33.8038 -33.8038 -33.7994 -33.7994 -33.7979 -33.7978 1.6243 1.6243 1.7543 1.7543 2.3153 2.3153 6.9450 6.9457 7.0527 7.0550 8.3293 8.3343 8.5769 8.6260 8.7397 8.7997 9.1574 9.2406 9.2595 9.3376 9.5340 9.5721 9.6329 9.6602 11.1572 11.1647 11.2220 11.2277 11.2925 11.2939 11.3338 11.3340 11.5453 11.5461 11.7031 11.7041 11.7328 11.7329 12.3464 12.3549 12.3894 12.3973 12.4463 12.4570 12.5654 12.5721 12.8659 12.8663 13.0579 13.0618 13.0953 13.0975 13.2689 13.2812 13.2933 13.2980 13.3192 13.3308 13.3683 13.3761 13.5009 13.5056 13.5388 13.5412 13.7967 13.8173 13.8588 13.8737 14.1054 14.1073 14.1743 14.1787 14.7782 14.7888 14.8507 14.8690 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 0.9877 0.9828 0.8327 0.8063 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 ( 5896 PWs) bands (ev): -65.5287 -65.5287 -65.5279 -65.5279 -65.5274 -65.5274 -35.1645 -35.1645 -35.1615 -35.1615 -35.1575 -35.1575 -33.9687 -33.9687 -33.9637 -33.9637 -33.9587 -33.9587 -33.8002 -33.8001 -33.7977 -33.7976 -33.7957 -33.7956 0.5025 0.5028 1.0675 1.0683 1.5592 1.5598 6.6584 6.6587 7.5276 7.5299 8.2237 8.2303 9.1598 9.1719 9.5280 9.5329 9.5994 9.6020 10.1288 10.1330 10.2391 10.2407 10.7567 10.7601 10.9710 10.9730 11.1515 11.1542 11.3358 11.3361 11.6309 11.6357 11.8756 11.8822 12.0288 12.0317 12.1942 12.2015 12.2155 12.2387 12.3334 12.3574 12.4746 12.4750 12.6424 12.6565 12.7106 12.7139 12.9143 12.9278 13.0549 13.0650 13.0820 13.0860 13.2372 13.2392 13.3436 13.3805 13.5782 13.6143 13.6150 13.6173 13.6839 13.7014 13.8982 13.9033 13.9055 13.9198 13.9618 13.9676 14.0258 14.0423 14.5220 14.5306 15.2348 15.2365 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 0.2151 0.0190 0.0181 0.0152 0.0001 0.0000 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 0.2209 ( 5902 PWs) bands (ev): -65.5286 -65.5286 -65.5278 -65.5278 -65.5273 -65.5273 -35.1647 -35.1647 -35.1618 -35.1618 -35.1578 -35.1578 -33.9691 -33.9690 -33.9641 -33.9640 -33.9591 -33.9591 -33.8006 -33.8005 -33.7981 -33.7979 -33.7961 -33.7960 0.6311 0.6314 1.1728 1.1736 1.6390 1.6397 6.8137 6.8154 7.6053 7.6071 8.2510 8.2581 9.0500 9.1123 9.3326 9.3611 9.6194 9.6553 9.7976 9.8576 9.9119 9.9170 10.3290 10.3982 11.1567 11.1595 11.1723 11.1757 11.3824 11.3869 11.5329 11.5351 11.7939 11.8015 11.9146 11.9360 12.1436 12.1668 12.1705 12.2132 12.3849 12.4091 12.5650 12.5738 12.6289 12.6347 12.8295 12.8423 12.9301 12.9772 13.0150 13.0328 13.1739 13.1815 13.2236 13.2490 13.3535 13.3831 13.5373 13.5602 13.6377 13.6469 13.6947 13.7098 13.7584 13.7668 13.8799 13.8877 14.1603 14.1722 14.2360 14.2538 14.6898 14.6959 14.8451 14.8575 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 0.8469 0.5068 0.0035 0.0018 0.0001 0.0000 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 0.4418 ( 5906 PWs) bands (ev): -65.5285 -65.5285 -65.5277 -65.5277 -65.5272 -65.5272 -35.1654 -35.1653 -35.1625 -35.1624 -35.1585 -35.1585 -33.9700 -33.9699 -33.9650 -33.9650 -33.9601 -33.9601 -33.8015 -33.8014 -33.7990 -33.7988 -33.7970 -33.7969 0.9858 0.9861 1.4493 1.4503 1.8426 1.8435 7.2038 7.2074 7.6380 7.6480 8.0531 8.0638 8.6574 8.6722 9.0242 9.0795 9.2686 9.2748 9.4343 9.4755 9.6762 9.6853 10.0471 10.0971 11.2423 11.2476 11.2883 11.2920 11.3800 11.3917 11.4632 11.4748 11.6562 11.6690 11.7610 11.7661 11.9068 11.9241 12.2294 12.2531 12.3476 12.3714 12.4936 12.5270 12.6319 12.6645 12.8996 12.9317 13.0604 13.0665 13.1361 13.1424 13.1880 13.1917 13.3456 13.3617 13.4162 13.4180 13.4975 13.5158 13.6040 13.6086 13.6865 13.6950 13.7864 13.8014 13.8508 13.8669 14.1241 14.1368 14.1960 14.2204 14.8000 14.8120 15.0762 15.0809 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 0.9904 0.9642 0.0396 0.0286 0.0001 0.0001 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 0.6627 ( 5921 PWs) bands (ev): -65.5284 -65.5284 -65.5276 -65.5276 -65.5270 -65.5270 -35.1660 -35.1660 -35.1632 -35.1631 -35.1592 -35.1592 -33.9709 -33.9708 -33.9659 -33.9659 -33.9611 -33.9611 -33.8024 -33.8024 -33.7999 -33.7997 -33.7978 -33.7978 1.4526 1.4529 1.7520 1.7527 2.0584 2.0590 6.9788 6.9881 7.3804 7.3838 7.8654 7.9341 8.2543 8.3243 8.9478 8.9824 9.2053 9.2368 9.4070 9.4642 9.6285 9.6333 9.8570 9.8914 11.2997 11.3035 11.3243 11.3274 11.3960 11.3964 11.4810 11.4896 11.5244 11.5340 11.6777 11.6931 11.7017 11.7146 12.2296 12.2651 12.3120 12.3528 12.4269 12.4802 12.5357 12.5744 12.8584 12.8752 13.1254 13.1310 13.1816 13.1906 13.2062 13.2201 13.3163 13.3199 13.3848 13.3931 13.4724 13.4784 13.6519 13.6645 13.6797 13.7024 13.8091 13.8156 13.8689 13.8775 13.9467 13.9639 13.9830 14.0025 15.0267 15.0312 15.0660 15.0932 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 0.9985 0.9976 0.0012 0.0005 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 k = 0.0000 0.4619-0.8836 ( 5898 PWs) bands (ev): -65.5283 -65.5283 -65.5275 -65.5275 -65.5270 -65.5270 -35.1663 -35.1663 -35.1634 -35.1634 -35.1595 -35.1595 -33.9712 -33.9712 -33.9663 -33.9663 -33.9615 -33.9615 -33.8028 -33.8028 -33.8002 -33.8001 -33.7982 -33.7982 1.7827 1.7827 1.8026 1.8028 2.1493 2.1495 6.6968 6.6986 7.0101 7.0118 7.8715 7.8774 8.4674 8.4825 9.0844 9.1107 9.1962 9.2213 9.4343 9.4634 9.4857 9.5133 9.8274 9.8357 11.3151 11.3184 11.3527 11.3543 11.4205 11.4225 11.4687 11.4774 11.5526 11.5584 11.5625 11.5636 11.5985 11.5994 12.2635 12.2747 12.3632 12.3769 12.4103 12.4331 12.4899 12.5131 12.8365 12.8382 13.0725 13.0753 13.1442 13.1442 13.2303 13.2318 13.2814 13.2891 13.3723 13.3771 13.4548 13.4568 13.5959 13.6012 13.6920 13.7016 13.8484 13.8577 13.8922 13.9025 13.9283 13.9300 13.9432 13.9499 14.9741 14.9894 15.1197 15.1232 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 0.9996 0.9995 0.0695 0.0481 0.0001 0.0000 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 ( 5872 PWs) bands (ev): -65.5287 -65.5287 -65.5278 -65.5278 -65.5273 -65.5273 -35.1646 -35.1646 -35.1619 -35.1619 -35.1570 -35.1570 -33.9691 -33.9691 -33.9637 -33.9637 -33.9583 -33.9583 -33.8004 -33.8004 -33.7974 -33.7974 -33.7956 -33.7956 0.3719 0.3719 1.2695 1.2695 1.5133 1.5133 6.9605 6.9605 7.1253 7.1253 8.3549 8.3549 9.1053 9.1053 9.5325 9.5325 9.5872 9.5872 10.1277 10.1277 10.1891 10.1891 10.8515 10.8515 10.8828 10.8828 11.2543 11.2543 11.2649 11.2649 11.7510 11.7510 11.8203 11.8203 11.8555 11.8555 12.2378 12.2378 12.2882 12.2882 12.3620 12.3620 12.4058 12.4058 12.6519 12.6519 12.7572 12.7572 12.9986 12.9986 13.0189 13.0189 13.0897 13.0897 13.2041 13.2041 13.2884 13.2884 13.6163 13.6163 13.6262 13.6262 13.6745 13.6745 13.8724 13.8724 13.8866 13.8866 13.9224 13.9224 14.0445 14.0445 14.5043 14.5043 14.9934 14.9934 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 0.0164 0.0164 0.0080 0.0080 0.0002 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 k = 0.2000 0.3464 0.2209 ( 5899 PWs) bands (ev): -65.5287 -65.5287 -65.5277 -65.5277 -65.5273 -65.5273 -35.1648 -35.1648 -35.1622 -35.1621 -35.1573 -35.1573 -33.9695 -33.9694 -33.9641 -33.9641 -33.9587 -33.9587 -33.8008 -33.8008 -33.7979 -33.7977 -33.7960 -33.7960 0.5054 0.5054 1.3617 1.3619 1.5988 1.5990 7.0816 7.0837 7.2535 7.2578 8.3989 8.4012 9.0906 9.1210 9.1781 9.1838 9.5888 9.6468 9.8547 9.8800 10.0794 10.0899 10.1461 10.1506 11.1804 11.1876 11.2612 11.2631 11.2747 11.2787 11.6625 11.6628 11.7251 11.7293 11.8100 11.8140 12.1077 12.1127 12.3089 12.3580 12.4034 12.4388 12.5102 12.5170 12.6523 12.6858 12.7491 12.7875 13.0229 13.0312 13.0652 13.0701 13.1496 13.1548 13.2132 13.2179 13.2502 13.2746 13.5813 13.5876 13.6041 13.6095 13.7440 13.7491 13.7632 13.7701 13.9072 13.9085 14.0613 14.0668 14.1596 14.1640 14.6631 14.6749 14.6873 14.7002 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 0.1791 0.1212 0.0393 0.0267 0.0000 0.0000 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 0.4418 ( 5918 PWs) bands (ev): -65.5286 -65.5286 -65.5276 -65.5276 -65.5272 -65.5272 -35.1655 -35.1655 -35.1629 -35.1627 -35.1580 -35.1580 -33.9704 -33.9703 -33.9650 -33.9650 -33.9597 -33.9597 -33.8017 -33.8017 -33.7988 -33.7986 -33.7969 -33.7969 0.8757 0.8758 1.5950 1.5952 1.8225 1.8229 7.2910 7.2986 7.5926 7.6053 8.1399 8.1477 8.5715 8.5801 9.1263 9.1395 9.1636 9.2246 9.3529 9.3938 9.7666 9.7766 9.9584 9.9726 11.2212 11.2305 11.3286 11.3314 11.3353 11.3433 11.5037 11.5051 11.5759 11.5804 11.8069 11.8127 11.9089 11.9129 12.2788 12.2859 12.3567 12.3583 12.4838 12.4934 12.6813 12.7173 12.8550 12.8631 13.1025 13.1067 13.1531 13.1574 13.2394 13.2424 13.2741 13.2880 13.3449 13.3654 13.5226 13.5241 13.5720 13.5768 13.6736 13.6743 13.8451 13.8471 13.9328 13.9372 14.0546 14.0564 14.0762 14.0766 14.8149 14.8332 14.9696 14.9882 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 0.9423 0.9362 0.3017 0.2334 0.0002 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 k = 0.2000 0.3464 0.6627 ( 5901 PWs) bands (ev): -65.5285 -65.5285 -65.5275 -65.5275 -65.5270 -65.5270 -35.1661 -35.1661 -35.1635 -35.1634 -35.1588 -35.1588 -33.9713 -33.9712 -33.9659 -33.9659 -33.9607 -33.9606 -33.8027 -33.8026 -33.7996 -33.7995 -33.7978 -33.7978 1.3731 1.3732 1.8151 1.8153 2.0771 2.0774 6.9937 6.9985 7.4126 7.4139 7.9083 7.9352 8.5046 8.5149 8.6894 8.7358 9.2637 9.2646 9.4148 9.4414 9.6100 9.6147 9.8349 9.8411 11.2257 11.2331 11.3660 11.3740 11.3754 11.3840 11.4304 11.4327 11.5255 11.5255 11.7084 11.7170 11.7308 11.7310 12.2396 12.2644 12.3417 12.3454 12.4552 12.4638 12.5688 12.5961 12.8701 12.8726 13.1249 13.1288 13.1580 13.1591 13.2392 13.2458 13.3302 13.3391 13.3626 13.3678 13.4303 13.4384 13.6262 13.6302 13.6447 13.6488 13.8251 13.8358 13.9128 13.9184 13.9621 13.9687 13.9895 14.0021 14.9243 14.9255 14.9788 14.9881 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 0.9999 0.9999 0.0080 0.0060 0.0021 0.0015 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 0.3464-0.8836 ( 5898 PWs) bands (ev): -65.5284 -65.5284 -65.5274 -65.5274 -65.5270 -65.5270 -35.1664 -35.1664 -35.1637 -35.1637 -35.1591 -35.1591 -33.9716 -33.9716 -33.9663 -33.9663 -33.9611 -33.9611 -33.8030 -33.8030 -33.7999 -33.7999 -33.7981 -33.7981 1.7557 1.7557 1.7774 1.7774 2.1946 2.1946 6.7386 6.7386 7.0099 7.0099 7.9111 7.9111 8.7213 8.7213 8.8014 8.8014 9.2965 9.2965 9.3812 9.3812 9.5218 9.5218 9.8185 9.8185 11.2466 11.2466 11.3822 11.3822 11.3946 11.3946 11.4033 11.4033 11.5647 11.5647 11.5724 11.5724 11.6516 11.6516 12.2749 12.2749 12.3908 12.3908 12.4230 12.4230 12.5293 12.5293 12.8456 12.8456 13.0741 13.0741 13.1388 13.1388 13.2310 13.2310 13.3063 13.3063 13.3586 13.3586 13.3918 13.3918 13.5999 13.5999 13.6368 13.6368 13.8388 13.8388 13.9324 13.9324 13.9554 13.9554 13.9807 13.9807 15.0037 15.0037 15.0588 15.0588 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 0.0527 0.0527 0.0037 0.0037 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 ( 5886 PWs) bands (ev): -65.5285 -65.5285 -65.5281 -65.5281 -65.5274 -65.5274 -35.1643 -35.1643 -35.1607 -35.1607 -35.1584 -35.1584 -33.9679 -33.9679 -33.9638 -33.9638 -33.9594 -33.9594 -33.7997 -33.7997 -33.7979 -33.7979 -33.7958 -33.7958 0.7837 0.7837 0.9414 0.9414 1.3352 1.3352 6.8996 6.8996 7.6234 7.6234 7.6363 7.6363 9.4582 9.4582 9.6134 9.6134 9.6519 9.6519 10.1048 10.1048 10.3467 10.3467 10.5636 10.5636 11.0593 11.0593 11.2475 11.2475 11.3583 11.3583 11.6929 11.6929 11.7066 11.7066 11.8531 11.8531 12.2580 12.2580 12.3211 12.3211 12.3686 12.3686 12.4540 12.4540 12.7543 12.7543 12.8114 12.8114 12.8226 12.8226 12.9257 12.9257 13.1384 13.1384 13.1960 13.1960 13.4532 13.4532 13.4894 13.4894 13.6477 13.6477 13.7304 13.7304 13.8395 13.8395 13.9702 13.9702 14.0311 14.0311 14.0404 14.0404 14.9205 14.9205 15.5356 15.5356 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 0.9996 0.9996 0.9947 0.9947 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 0.0000 0.0000 k = 0.2000 0.5774 0.2209 ( 5887 PWs) bands (ev): -65.5284 -65.5284 -65.5280 -65.5280 -65.5273 -65.5273 -35.1645 -35.1645 -35.1611 -35.1610 -35.1587 -35.1587 -33.9683 -33.9682 -33.9642 -33.9641 -33.9598 -33.9598 -33.8001 -33.8001 -33.7984 -33.7982 -33.7962 -33.7962 0.8988 0.8988 1.0552 1.0554 1.4284 1.4286 7.0216 7.0230 7.6726 7.6749 7.7262 7.7264 9.2206 9.2635 9.5154 9.5351 9.5906 9.5919 9.9121 9.9513 9.9945 9.9981 10.2281 10.2978 11.1412 11.1427 11.2781 11.2792 11.3864 11.3885 11.6246 11.6304 11.6716 11.6727 11.7459 11.7465 12.1061 12.1141 12.3530 12.3610 12.4540 12.4620 12.5191 12.5341 12.7158 12.7309 12.8607 12.8870 12.9065 12.9124 12.9531 12.9570 13.1039 13.1082 13.2417 13.2553 13.4472 13.4526 13.4647 13.4669 13.6674 13.6722 13.6921 13.6945 13.8097 13.8193 13.9146 13.9305 14.1550 14.1615 14.1670 14.1727 15.1059 15.1347 15.1882 15.1997 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 0.9998 0.9996 0.9991 0.9990 0.0004 0.0003 0.0001 0.0001 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 0.4418 ( 5914 PWs) bands (ev): -65.5283 -65.5283 -65.5279 -65.5279 -65.5272 -65.5272 -35.1652 -35.1652 -35.1618 -35.1616 -35.1594 -35.1594 -33.9692 -33.9691 -33.9651 -33.9650 -33.9608 -33.9608 -33.8010 -33.8010 -33.7994 -33.7991 -33.7971 -33.7970 1.2102 1.2102 1.3602 1.3606 1.6713 1.6718 7.2153 7.2190 7.6847 7.6959 7.8501 7.8508 8.7501 8.7603 9.0623 9.0915 9.1823 9.1831 9.5828 9.6033 9.7361 9.7388 10.0329 10.0682 11.2516 11.2528 11.3566 11.3626 11.3792 11.3834 11.5782 11.5788 11.6246 11.6348 11.6455 11.6498 11.8526 11.8649 12.2678 12.2870 12.3733 12.3811 12.5637 12.5774 12.6288 12.6705 12.8733 12.9112 13.0899 13.0925 13.1163 13.1337 13.1460 13.1500 13.3374 13.3487 13.4139 13.4185 13.4465 13.4501 13.6440 13.6527 13.7077 13.7241 13.8079 13.8189 13.8672 13.8735 14.1484 14.1506 14.1595 14.1776 14.8768 14.9160 14.9753 15.0118 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 0.9998 0.9997 0.0022 0.0011 0.0000 0.0000 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 0.6627 ( 5925 PWs) bands (ev): -65.5282 -65.5282 -65.5278 -65.5278 -65.5270 -65.5270 -35.1658 -35.1658 -35.1624 -35.1623 -35.1602 -35.1601 -33.9701 -33.9700 -33.9660 -33.9660 -33.9618 -33.9618 -33.8019 -33.8019 -33.8003 -33.8001 -33.7979 -33.7979 1.5940 1.5940 1.7251 1.7255 1.9414 1.9418 6.8342 6.8380 7.4566 7.4599 7.7145 7.7407 8.5285 8.5572 8.9927 9.0018 9.0236 9.0384 9.4817 9.4889 9.6247 9.6277 9.9402 9.9540 11.2887 11.2907 11.3811 11.3870 11.4153 11.4203 11.5061 11.5077 11.6008 11.6083 11.6177 11.6308 11.6749 11.6919 12.1882 12.2334 12.2875 12.2927 12.5041 12.5126 12.5224 12.5763 12.8617 12.8748 13.1459 13.1496 13.1615 13.1692 13.2026 13.2198 13.3525 13.3613 13.3892 13.3947 13.4379 13.4444 13.6896 13.7051 13.7207 13.7213 13.7458 13.7542 13.8581 13.8600 13.9570 13.9600 13.9929 14.0070 15.0020 15.0100 15.1916 15.2124 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 0.9999 0.9998 0.0001 0.0000 0.0000 0.0000 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 0.5774-0.8836 ( 5920 PWs) bands (ev): -65.5281 -65.5281 -65.5277 -65.5277 -65.5270 -65.5270 -35.1661 -35.1661 -35.1627 -35.1627 -35.1604 -35.1604 -33.9704 -33.9704 -33.9664 -33.9664 -33.9622 -33.9622 -33.8022 -33.8022 -33.8006 -33.8006 -33.7983 -33.7983 1.7916 1.7916 1.9024 1.9024 2.0569 2.0569 6.5526 6.5526 7.1428 7.1428 7.5717 7.5717 8.7140 8.7140 9.1288 9.1288 9.2562 9.2562 9.3369 9.3369 9.4661 9.4661 9.9210 9.9210 11.2927 11.2927 11.4363 11.4363 11.4848 11.4848 11.5148 11.5148 11.5332 11.5332 11.5395 11.5395 11.5629 11.5629 12.2283 12.2283 12.3269 12.3269 12.4284 12.4284 12.5051 12.5051 12.8439 12.8439 13.1025 13.1025 13.1410 13.1410 13.2016 13.2016 13.3401 13.3401 13.4018 13.4018 13.4426 13.4426 13.6272 13.6272 13.7623 13.7623 13.7803 13.7803 13.8796 13.8796 13.8930 13.8930 13.9451 13.9451 15.0815 15.0815 15.3762 15.3762 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 0.9998 0.9998 0.0075 0.0075 0.0000 0.0000 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 13.5606 ev ! total energy = -875.64054409 Ry Harris-Foulkes estimate = -875.64054409 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -347.45278203 Ry hartree contribution = 234.29146005 Ry xc contribution = -201.72242879 Ry ewald contribution = -560.75598132 Ry smearing contrib. (-TS) = -0.00081199 Ry convergence has been achieved in 18 iterations Writing output data file MnFeAs.save init_run : 14.41s CPU 28.12s WALL ( 1 calls) electrons : 470.16s CPU 478.18s WALL ( 1 calls) Called by init_run: wfcinit : 7.76s CPU 10.21s WALL ( 1 calls) potinit : 0.91s CPU 3.05s WALL ( 1 calls) Called by electrons: c_bands : 371.12s CPU 375.74s WALL ( 18 calls) sum_band : 74.66s CPU 75.83s WALL ( 18 calls) v_of_rho : 1.08s CPU 2.15s WALL ( 19 calls) v_h : 0.06s CPU 0.18s WALL ( 19 calls) v_xc : 1.00s CPU 1.54s WALL ( 19 calls) newd : 22.62s CPU 23.06s WALL ( 19 calls) mix_rho : 1.18s CPU 2.03s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.59s WALL ( 925 calls) cegterg : 360.94s CPU 365.27s WALL ( 450 calls) Called by sum_band: sum_band:bec : 5.73s CPU 5.78s WALL ( 450 calls) addusdens : 10.40s CPU 10.46s WALL ( 18 calls) Called by *egterg: h_psi : 169.26s CPU 171.99s WALL ( 1793 calls) s_psi : 23.07s CPU 23.22s WALL ( 1793 calls) g_psi : 0.25s CPU 0.34s WALL ( 1318 calls) cdiaghg : 113.49s CPU 114.36s WALL ( 1768 calls) cegterg:over : 26.86s CPU 26.70s WALL ( 1318 calls) cegterg:upda : 6.70s CPU 6.93s WALL ( 1318 calls) cegterg:last : 3.70s CPU 3.79s WALL ( 456 calls) Called by h_psi: h_psi:vloc : 126.45s CPU 127.60s WALL ( 1793 calls) h_psi:vnl : 42.60s CPU 44.05s WALL ( 1793 calls) add_vuspsi : 17.40s CPU 18.02s WALL ( 1793 calls) General routines calbec : 35.07s CPU 35.90s WALL ( 2243 calls) fft : 3.14s CPU 5.15s WALL ( 573 calls) ffts : 0.11s CPU 0.30s WALL ( 148 calls) fftw : 144.33s CPU 134.50s WALL ( 544168 calls) interpolate : 0.59s CPU 0.80s WALL ( 148 calls) Parallel routines fft_scatter : 95.94s CPU 87.90s WALL ( 544889 calls) PWSCF : 8m16.25s CPU 9m29.34s WALL This run was terminated on: 13:16:52 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=