Program PWSCF v.5.1.1 starts on 18Nov2015 at 14:24:24 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 160 46 13 6586 988 155 Max 162 47 14 6589 1006 158 Sum 7717 2209 637 316165 47841 7469 bravais-lattice index = 14 lattice parameter (alat) = 11.8090 a.u. unit-cell volume = 822.7342 (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)= 11.809030 celldm(2)= 1.000000 celldm(3)= 0.576881 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 0.576881 ) 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 1.733460 ) 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 0.2166825), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4333649), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6500474), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8667298), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2166825), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4333649), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6500474), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.8667298), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2166825), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4333649), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6500474), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.8667298), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2166825), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4333649), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6500474), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.8667298), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2166825), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4333649), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6500474), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.8667298), 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: 316165 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 47841 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 ( 6587) G-vector shells 0.02 Mb ( 3051) 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 77.7 secs per-process dynamical memory: 80.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 104.1 secs total energy = -875.16002990 Ry Harris-Foulkes estimate = -875.67124254 Ry estimated scf accuracy < 1.09898820 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.2 total cpu time spent up to now is 141.1 secs total energy = -874.76926255 Ry Harris-Foulkes estimate = -877.46388941 Ry estimated scf accuracy < 31.67534580 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.5 total cpu time spent up to now is 175.1 secs total energy = -875.61560162 Ry Harris-Foulkes estimate = -875.65692179 Ry estimated scf accuracy < 0.32658024 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 1.5 total cpu time spent up to now is 194.0 secs total energy = -875.62953808 Ry Harris-Foulkes estimate = -875.64211157 Ry estimated scf accuracy < 0.12491034 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 1.2 total cpu time spent up to now is 212.5 secs total energy = -875.63275812 Ry Harris-Foulkes estimate = -875.63951518 Ry estimated scf accuracy < 0.03804857 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 4.0 total cpu time spent up to now is 240.5 secs total energy = -875.63174757 Ry Harris-Foulkes estimate = -875.64899743 Ry estimated scf accuracy < 0.34287091 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 260.3 secs total energy = -875.63958341 Ry Harris-Foulkes estimate = -875.63986249 Ry estimated scf accuracy < 0.00153978 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 5.0 total cpu time spent up to now is 300.9 secs total energy = -875.64029610 Ry Harris-Foulkes estimate = -875.64103543 Ry estimated scf accuracy < 0.00798323 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.4 total cpu time spent up to now is 324.2 secs total energy = -875.64074505 Ry Harris-Foulkes estimate = -875.64082235 Ry estimated scf accuracy < 0.00308038 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 342.4 secs total energy = -875.64070206 Ry Harris-Foulkes estimate = -875.64078105 Ry estimated scf accuracy < 0.00133682 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 360.4 secs total energy = -875.64074541 Ry Harris-Foulkes estimate = -875.64074547 Ry estimated scf accuracy < 0.00000245 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 5.0 total cpu time spent up to now is 408.2 secs total energy = -875.64075229 Ry Harris-Foulkes estimate = -875.64075402 Ry estimated scf accuracy < 0.00005632 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.1 total cpu time spent up to now is 438.0 secs total energy = -875.64075258 Ry Harris-Foulkes estimate = -875.64075339 Ry estimated scf accuracy < 0.00000945 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 464.0 secs total energy = -875.64075299 Ry Harris-Foulkes estimate = -875.64075322 Ry estimated scf accuracy < 0.00000273 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 482.1 secs total energy = -875.64075316 Ry Harris-Foulkes estimate = -875.64075306 Ry estimated scf accuracy < 0.00000021 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 509.8 secs total energy = -875.64075325 Ry Harris-Foulkes estimate = -875.64075320 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 1.1 total cpu time spent up to now is 528.0 secs total energy = -875.64075317 Ry Harris-Foulkes estimate = -875.64075325 Ry estimated scf accuracy < 0.00000011 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.8 total cpu time spent up to now is 549.6 secs total energy = -875.64075317 Ry Harris-Foulkes estimate = -875.64075318 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 4.0 total cpu time spent up to now is 582.8 secs total energy = -875.64075329 Ry Harris-Foulkes estimate = -875.64075317 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 total cpu time spent up to now is 600.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6011 PWs) bands (ev): -65.7515 -65.7515 -65.7498 -65.7498 -65.7498 -65.7498 -35.3864 -35.3864 -35.3837 -35.3837 -35.3758 -35.3758 -34.1910 -34.1910 -34.1837 -34.1837 -34.1757 -34.1757 -34.0229 -34.0229 -34.0185 -34.0185 -34.0168 -34.0168 -0.1937 -0.1937 1.3898 1.3898 1.8180 1.8180 7.3759 7.3759 7.4473 7.4473 7.6689 7.6689 7.7453 7.7453 9.1429 9.1429 9.7861 9.7861 9.8576 9.8576 9.9388 9.9388 10.3072 10.3072 11.3293 11.3293 11.3751 11.3751 11.3849 11.3849 11.4836 11.4836 11.6355 11.6355 11.6366 11.6366 11.6389 11.6389 11.6655 11.6655 11.9471 11.9471 11.9843 11.9843 12.6525 12.6525 12.6535 12.6535 12.6974 12.6974 12.7121 12.7121 12.7304 12.7304 13.0151 13.0151 13.3401 13.3401 13.3773 13.3773 13.4200 13.4200 13.5250 13.5250 13.5901 13.5901 13.6556 13.6556 13.6695 13.6695 13.6960 13.6960 13.7577 13.7577 13.8115 13.8115 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 0.3864 0.3864 0.0392 0.0392 0.0018 0.0018 0.0000 0.0000 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 0.2167 ( 6005 PWs) bands (ev): -65.7515 -65.7515 -65.7497 -65.7497 -65.7497 -65.7497 -35.3866 -35.3866 -35.3840 -35.3839 -35.3760 -35.3760 -34.1913 -34.1913 -34.1839 -34.1839 -34.1761 -34.1760 -34.0233 -34.0233 -34.0189 -34.0188 -34.0171 -34.0171 -0.0542 -0.0542 1.4552 1.4552 1.8732 1.8732 7.5116 7.5116 7.5839 7.5859 7.7934 7.7934 7.8716 7.8729 8.8411 8.8411 9.5831 9.5831 9.6255 9.6255 9.8130 9.8130 9.8868 9.8908 11.2164 11.2164 11.2367 11.2505 11.3336 11.3336 11.3361 11.3587 11.3917 11.3917 11.6570 11.6570 11.8228 11.8228 11.8513 11.8658 12.0785 12.0851 12.1200 12.1200 12.6851 12.6851 12.7081 12.7266 12.7319 12.7319 12.7700 12.7924 12.7984 12.7984 12.8484 12.8484 13.3303 13.3303 13.3622 13.3657 13.4342 13.4342 13.4896 13.4896 13.5997 13.5997 13.6234 13.6544 13.7263 13.7263 13.7522 13.7522 13.8067 13.8067 13.8286 13.8628 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 0.5645 0.5645 0.1102 0.0874 0.0006 0.0006 0.0000 0.0000 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 0.4334 ( 5980 PWs) bands (ev): -65.7515 -65.7515 -65.7496 -65.7496 -65.7496 -65.7496 -35.3871 -35.3871 -35.3845 -35.3844 -35.3766 -35.3766 -34.1920 -34.1920 -34.1846 -34.1846 -34.1768 -34.1768 -34.0241 -34.0241 -34.0196 -34.0194 -34.0179 -34.0179 0.3386 0.3386 1.6014 1.6014 2.0142 2.0142 7.8700 7.8700 7.9492 7.9522 8.0376 8.0376 8.1684 8.1684 8.2185 8.2204 8.3675 8.3675 9.2176 9.2176 9.6623 9.6623 9.7424 9.7487 11.0324 11.0426 11.0426 11.0630 11.1422 11.1422 11.1578 11.1680 11.3683 11.3683 11.8680 11.8680 11.8885 11.9330 11.9330 11.9442 12.0717 12.0811 12.0811 12.1224 12.5773 12.5773 12.6594 12.6594 12.9077 12.9289 12.9324 12.9324 12.9463 12.9463 12.9490 12.9564 13.2901 13.2901 13.3267 13.3289 13.3338 13.3338 13.3665 13.3665 13.5278 13.5278 13.5283 13.5562 13.8974 13.8974 13.9095 13.9547 13.9821 13.9821 14.0584 14.0584 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 0.9615 0.9615 0.6275 0.5896 0.5002 0.5002 0.0832 0.0832 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 0.6500 ( 5962 PWs) bands (ev): -65.7514 -65.7514 -65.7495 -65.7495 -65.7495 -65.7495 -35.3876 -35.3876 -35.3849 -35.3849 -35.3772 -35.3772 -34.1926 -34.1926 -34.1853 -34.1853 -34.1776 -34.1775 -34.0249 -34.0249 -34.0203 -34.0202 -34.0186 -34.0186 0.8918 0.8918 1.6650 1.6650 2.1686 2.1686 7.1806 7.1806 7.4860 7.4860 8.2698 8.2698 8.3645 8.3667 8.6057 8.6057 8.6874 8.6898 8.7922 8.7922 9.4676 9.4676 9.5483 9.5541 10.8943 10.8982 10.8982 10.9150 11.1338 11.1338 11.1457 11.1553 11.3308 11.3308 11.6993 11.7119 11.7119 11.7183 12.0876 12.0876 12.1625 12.1625 12.2166 12.2390 12.4288 12.4288 12.6042 12.6042 12.8777 12.8891 12.8891 12.8927 13.0829 13.0829 13.0951 13.0953 13.1181 13.1181 13.2308 13.2308 13.2443 13.2465 13.2753 13.2753 13.5179 13.5311 13.5394 13.5394 14.0309 14.0309 14.0426 14.0820 14.1898 14.1898 14.3403 14.3403 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 0.9995 0.9995 0.9986 0.9984 0.9867 0.9867 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 0.0000-0.8667 ( 5932 PWs) bands (ev): -65.7513 -65.7513 -65.7494 -65.7494 -65.7494 -65.7494 -35.3878 -35.3878 -35.3851 -35.3851 -35.3775 -35.3775 -34.1929 -34.1929 -34.1856 -34.1856 -34.1779 -34.1779 -34.0253 -34.0253 -34.0205 -34.0205 -34.0189 -34.0189 1.3483 1.3483 1.4913 1.4913 2.2372 2.2372 6.8284 6.8284 7.1336 7.1336 8.4299 8.4299 8.5469 8.5469 8.6226 8.6226 8.9258 8.9258 9.0137 9.0137 9.3040 9.3040 9.3838 9.3838 10.9032 10.9032 10.9097 10.9097 11.0754 11.0754 11.0916 11.0916 11.3128 11.3128 11.6363 11.6363 11.6394 11.6394 12.1587 12.1587 12.2183 12.2183 12.2983 12.2983 12.3835 12.3835 12.5776 12.5776 12.8036 12.8036 12.8059 12.8059 13.0540 13.0540 13.0782 13.0782 13.0903 13.0903 13.1710 13.1710 13.1770 13.1770 13.2301 13.2301 13.5549 13.5549 13.5785 13.5785 14.0939 14.0939 14.1305 14.1305 14.3012 14.3012 14.4575 14.4575 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 0.9995 0.9995 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 ( 5973 PWs) bands (ev): -65.7514 -65.7514 -65.7499 -65.7499 -65.7497 -65.7497 -35.3859 -35.3859 -35.3834 -35.3834 -35.3765 -35.3765 -34.1901 -34.1901 -34.1836 -34.1836 -34.1767 -34.1767 -34.0225 -34.0225 -34.0188 -34.0187 -34.0170 -34.0170 -0.0427 -0.0427 1.2915 1.2919 1.6683 1.6687 6.8916 6.8919 7.1247 7.1257 8.2361 8.2505 8.4040 8.4180 9.1838 9.1847 9.5504 9.5520 9.8462 9.8485 9.9495 9.9533 10.4635 10.4669 10.9748 10.9770 11.1231 11.1307 11.1744 11.1810 11.5185 11.5275 11.5932 11.5963 11.6696 11.6725 11.8577 11.8813 11.9458 11.9679 12.0610 12.0943 12.1461 12.1803 12.5540 12.5674 12.6057 12.6146 12.7106 12.7129 12.7259 12.7390 12.7680 12.7762 12.9900 13.0074 13.3021 13.3062 13.3737 13.3759 13.3938 13.3969 13.4679 13.4809 13.5214 13.5256 13.5367 13.5444 13.7343 13.7371 13.7573 13.7628 14.0082 14.0149 14.1673 14.1706 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 0.9116 0.8836 0.0505 0.0434 0.0120 0.0096 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 0.2309 0.2167 ( 5962 PWs) bands (ev): -65.7513 -65.7513 -65.7498 -65.7498 -65.7497 -65.7497 -35.3861 -35.3861 -35.3837 -35.3836 -35.3768 -35.3768 -34.1904 -34.1904 -34.1839 -34.1839 -34.1770 -34.1769 -34.0229 -34.0228 -34.0191 -34.0190 -34.0174 -34.0173 0.0923 0.0924 1.3642 1.3646 1.7324 1.7328 7.0359 7.0372 7.2462 7.2467 8.3413 8.3572 8.4910 8.5064 8.7865 8.8020 9.5508 9.5828 9.6457 9.6597 9.6920 9.7018 9.9286 9.9698 11.0671 11.0797 11.0891 11.0956 11.2027 11.2081 11.3859 11.3932 11.5159 11.5336 11.6258 11.6292 11.8966 11.9215 11.9367 11.9704 12.1493 12.1770 12.3167 12.3297 12.4755 12.4885 12.6513 12.6702 12.7157 12.7194 12.7996 12.8190 12.8636 12.8746 12.9334 12.9480 13.2410 13.2423 13.3273 13.3295 13.4106 13.4229 13.4435 13.4517 13.5779 13.5806 13.6791 13.7023 13.7366 13.7527 13.7922 13.8171 14.0431 14.0494 14.0922 14.1079 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 0.9989 0.9988 0.6170 0.5786 0.0035 0.0014 0.0003 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 0.4334 ( 5974 PWs) bands (ev): -65.7513 -65.7513 -65.7497 -65.7497 -65.7496 -65.7496 -35.3866 -35.3866 -35.3842 -35.3841 -35.3774 -35.3774 -34.1911 -34.1910 -34.1846 -34.1846 -34.1778 -34.1777 -34.0237 -34.0237 -34.0198 -34.0196 -34.0181 -34.0181 0.4707 0.4708 1.5351 1.5355 1.8972 1.8975 7.3896 7.4010 7.5124 7.5252 8.0940 8.1183 8.3022 8.3068 8.6124 8.6512 8.8658 8.8771 9.1944 9.2026 9.5839 9.6104 9.7374 9.7663 10.9918 11.0016 11.0349 11.0388 11.2119 11.2161 11.2401 11.2513 11.3841 11.3988 11.6489 11.6532 11.8484 11.8723 12.0048 12.0218 12.1243 12.1547 12.2549 12.2797 12.5252 12.5487 12.5969 12.6259 12.8511 12.8614 12.8939 12.9112 12.9776 12.9990 13.0429 13.0571 13.1864 13.1895 13.2827 13.3072 13.3163 13.3360 13.3856 13.3961 13.6102 13.6288 13.6933 13.7045 13.7249 13.7355 13.8643 13.8899 14.2149 14.2367 14.3561 14.3819 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 0.9772 0.8761 0.7841 0.4596 0.0218 0.0102 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 0.6500 ( 5970 PWs) bands (ev): -65.7512 -65.7512 -65.7496 -65.7496 -65.7495 -65.7495 -35.3871 -35.3871 -35.3847 -35.3846 -35.3780 -35.3780 -34.1918 -34.1917 -34.1853 -34.1853 -34.1785 -34.1785 -34.0245 -34.0245 -34.0205 -34.0204 -34.0189 -34.0189 0.9959 0.9960 1.6460 1.6462 2.0792 2.0794 7.0647 7.0693 7.3036 7.3060 8.0136 8.0604 8.1826 8.2040 8.5809 8.6546 9.0112 9.0302 9.0437 9.0952 9.4444 9.4940 9.5477 9.5889 10.9499 10.9605 10.9963 11.0070 11.1738 11.1850 11.1929 11.2068 11.3559 11.3570 11.5755 11.5817 11.6478 11.6564 12.1088 12.1186 12.1809 12.2091 12.2152 12.2341 12.4181 12.4306 12.6008 12.6064 12.8384 12.8435 12.8772 12.8809 13.0410 13.0522 13.0863 13.0936 13.1288 13.1401 13.1543 13.1674 13.3097 13.3212 13.3350 13.3479 13.5653 13.5858 13.6483 13.6628 13.8193 13.8248 13.9189 13.9429 14.4444 14.4862 14.5447 14.5946 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 0.8550 0.7159 0.4784 0.2628 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 0.2309-0.8667 ( 5980 PWs) bands (ev): -65.7511 -65.7511 -65.7496 -65.7496 -65.7494 -65.7494 -35.3873 -35.3873 -35.3848 -35.3848 -35.3782 -35.3782 -34.1920 -34.1920 -34.1856 -34.1856 -34.1788 -34.1788 -34.0248 -34.0248 -34.0207 -34.0207 -34.0192 -34.0192 1.4284 1.4284 1.5093 1.5093 2.1610 2.1611 6.8299 6.8307 6.8757 6.8779 8.2172 8.2222 8.4059 8.4491 8.5733 8.6291 8.9596 9.0428 9.0781 9.1542 9.4026 9.4443 9.5007 9.5319 10.9799 10.9871 11.0491 11.0543 11.1000 11.1010 11.1433 11.1437 11.3576 11.3580 11.5232 11.5245 11.5687 11.5689 12.1660 12.1738 12.2202 12.2285 12.2610 12.2693 12.3597 12.3682 12.5647 12.5653 12.7848 12.7892 12.8202 12.8227 13.0202 13.0295 13.0435 13.0454 13.0987 13.1030 13.1222 13.1307 13.2675 13.2721 13.3041 13.3071 13.5936 13.6135 13.6410 13.6554 13.8774 13.8799 13.9422 13.9471 14.5153 14.5265 14.5915 14.6113 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 0.9924 0.9894 0.8987 0.8771 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 ( 5986 PWs) bands (ev): -65.7510 -65.7510 -65.7502 -65.7502 -65.7497 -65.7497 -35.3852 -35.3851 -35.3823 -35.3823 -35.3784 -35.3783 -34.1883 -34.1883 -34.1835 -34.1835 -34.1786 -34.1786 -34.0217 -34.0216 -34.0193 -34.0192 -34.0174 -34.0174 0.3662 0.3664 0.9400 0.9407 1.4463 1.4469 6.5331 6.5333 7.3896 7.3920 8.0808 8.0878 8.9934 9.0069 9.2631 9.2683 9.4165 9.4186 9.9812 9.9985 10.0084 10.0215 10.4985 10.5013 10.7880 10.7906 10.9879 10.9910 11.2008 11.2017 11.3970 11.4013 11.6692 11.6753 11.7617 11.7646 12.0078 12.0199 12.0384 12.0585 12.1359 12.1607 12.2408 12.2409 12.4471 12.4649 12.5090 12.5104 12.6869 12.7107 12.8136 12.8181 12.8563 12.8713 13.0317 13.0336 13.1142 13.1492 13.3633 13.3969 13.4107 13.4133 13.4674 13.4830 13.6513 13.6653 13.6947 13.7019 13.7519 13.7597 13.7861 13.8003 14.3355 14.3452 14.9404 14.9423 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 0.1026 0.0096 0.0035 0.0029 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 0.2167 ( 5978 PWs) bands (ev): -65.7510 -65.7510 -65.7502 -65.7502 -65.7497 -65.7497 -35.3854 -35.3854 -35.3826 -35.3825 -35.3786 -35.3786 -34.1886 -34.1885 -34.1838 -34.1838 -34.1789 -34.1789 -34.0220 -34.0219 -34.0197 -34.0195 -34.0177 -34.0177 0.4871 0.4873 1.0373 1.0381 1.5191 1.5198 6.6815 6.6831 7.4561 7.4578 8.0865 8.0941 8.8116 8.8753 9.1357 9.1721 9.4689 9.4983 9.6172 9.6773 9.7082 9.7153 10.1604 10.2292 10.9561 10.9588 11.0030 11.0068 11.2226 11.2274 11.3157 11.3190 11.5911 11.5974 11.7232 11.7483 11.9272 11.9491 11.9791 12.0175 12.1872 12.2100 12.3477 12.3590 12.4160 12.4227 12.6166 12.6360 12.6867 12.7339 12.7992 12.8109 12.9735 12.9792 12.9911 13.0171 13.1215 13.1496 13.3165 13.3403 13.4141 13.4252 13.4721 13.4891 13.5383 13.5446 13.6610 13.6696 13.9348 13.9445 13.9916 14.0078 14.4854 14.4967 14.5988 14.6038 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 0.7816 0.3826 0.0027 0.0012 0.0000 0.0000 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 0.4334 ( 5979 PWs) bands (ev): -65.7509 -65.7509 -65.7501 -65.7501 -65.7496 -65.7496 -35.3859 -35.3859 -35.3831 -35.3830 -35.3791 -35.3791 -34.1893 -34.1892 -34.1845 -34.1844 -34.1796 -34.1796 -34.0228 -34.0227 -34.0205 -34.0202 -34.0185 -34.0184 0.8192 0.8194 1.2906 1.2915 1.7038 1.7047 7.0439 7.0508 7.4440 7.4580 7.8455 7.8574 8.4809 8.4941 8.8710 8.9255 9.0972 9.1008 9.2603 9.3029 9.5392 9.5481 9.9180 9.9670 11.0591 11.0648 11.0835 11.0859 11.1872 11.1983 11.2814 11.2914 11.4753 11.4886 11.5819 11.5872 11.7348 11.7517 12.0316 12.0602 12.1351 12.1750 12.3005 12.3305 12.4225 12.4589 12.6346 12.6758 12.8316 12.8376 12.9194 12.9242 12.9698 12.9742 13.0974 13.1168 13.1633 13.1653 13.2573 13.2774 13.3825 13.3893 13.4594 13.4664 13.5587 13.5740 13.6341 13.6502 13.8911 13.9032 13.9679 13.9935 14.5523 14.5638 14.8094 14.8151 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 0.9964 0.9845 0.0272 0.0167 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 0.6500 ( 5979 PWs) bands (ev): -65.7508 -65.7508 -65.7500 -65.7500 -65.7495 -65.7495 -35.3864 -35.3864 -35.3836 -35.3836 -35.3797 -35.3797 -34.1900 -34.1899 -34.1852 -34.1852 -34.1804 -34.1804 -34.0236 -34.0235 -34.0212 -34.0210 -34.0192 -34.0192 1.2531 1.2534 1.5599 1.5606 1.8994 1.9000 6.7808 6.7900 7.2204 7.2241 7.7033 7.7693 8.1147 8.1821 8.8001 8.8354 9.0289 9.0673 9.2239 9.2855 9.4827 9.4890 9.7387 9.7717 11.1157 11.1217 11.1284 11.1326 11.2154 11.2158 11.3001 11.3071 11.3372 11.3490 11.5030 11.5123 11.5403 11.5505 12.0425 12.0770 12.1225 12.1645 12.2342 12.2951 12.3399 12.3869 12.5715 12.5954 12.8674 12.8719 12.9394 12.9520 12.9897 13.0016 13.0662 13.0710 13.1208 13.1293 13.2181 13.2246 13.4229 13.4315 13.4514 13.4704 13.5935 13.6006 13.6375 13.6535 13.7171 13.7347 13.7557 13.7772 14.7495 14.7567 14.8139 14.8396 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 0.0014 0.0008 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 0.4619-0.8667 ( 5982 PWs) bands (ev): -65.7508 -65.7508 -65.7500 -65.7500 -65.7495 -65.7495 -35.3866 -35.3866 -35.3838 -35.3838 -35.3799 -35.3799 -34.1902 -34.1902 -34.1855 -34.1855 -34.1807 -34.1807 -34.0239 -34.0238 -34.0214 -34.0214 -34.0195 -34.0195 1.5387 1.5387 1.6155 1.6157 1.9833 1.9836 6.5158 6.5176 6.8780 6.8799 7.7589 7.7657 8.2824 8.2963 8.9310 8.9490 9.0010 9.0196 9.2590 9.2877 9.3536 9.3820 9.7059 9.7153 11.1434 11.1457 11.1658 11.1666 11.2456 11.2492 11.2776 11.2862 11.3673 11.3686 11.3733 11.3776 11.4484 11.4501 12.0782 12.0871 12.1749 12.1857 12.2264 12.2467 12.3128 12.3345 12.5377 12.5405 12.8002 12.8030 12.8759 12.8771 13.0210 13.0261 13.0363 13.0418 13.1079 13.1132 13.1964 13.1988 13.3593 13.3642 13.4682 13.4774 13.6379 13.6446 13.6585 13.6682 13.6976 13.6993 13.7146 13.7214 14.6960 14.7112 14.8666 14.8701 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 0.1331 0.0971 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 ( 5974 PWs) bands (ev): -65.7511 -65.7511 -65.7501 -65.7501 -65.7497 -65.7497 -35.3853 -35.3853 -35.3827 -35.3827 -35.3779 -35.3779 -34.1887 -34.1887 -34.1835 -34.1835 -34.1781 -34.1781 -34.0218 -34.0218 -34.0191 -34.0191 -34.0173 -34.0173 0.2386 0.2386 1.1285 1.1285 1.4109 1.4109 6.8326 6.8326 6.9957 6.9957 8.2044 8.2044 8.9627 8.9627 9.2479 9.2479 9.4008 9.4008 9.9553 9.9553 10.0129 10.0129 10.5919 10.5919 10.6950 10.6950 11.0912 11.0912 11.1078 11.1078 11.5252 11.5252 11.5948 11.5948 11.6187 11.6187 12.0562 12.0562 12.0946 12.0946 12.1468 12.1468 12.2020 12.2020 12.4655 12.4655 12.5376 12.5376 12.7620 12.7620 12.7899 12.7899 12.8740 12.8740 12.9701 12.9701 13.0866 13.0866 13.4084 13.4084 13.4142 13.4142 13.4546 13.4546 13.6200 13.6200 13.6761 13.6761 13.7144 13.7144 13.8059 13.8059 14.3272 14.3272 14.7053 14.7053 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 0.0041 0.0041 0.0027 0.0027 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 0.3464 0.2167 ( 5985 PWs) bands (ev): -65.7511 -65.7511 -65.7501 -65.7501 -65.7497 -65.7497 -35.3855 -35.3855 -35.3829 -35.3828 -35.3781 -35.3781 -34.1890 -34.1889 -34.1838 -34.1838 -34.1785 -34.1784 -34.0222 -34.0222 -34.0195 -34.0193 -34.0177 -34.0176 0.3643 0.3643 1.2124 1.2126 1.4896 1.4899 6.9428 6.9450 7.1182 7.1224 8.2300 8.2326 8.8297 8.8602 9.0284 9.0327 9.4015 9.4614 9.6618 9.6831 9.8892 9.9225 9.9823 10.0026 10.9793 10.9861 11.0759 11.0789 11.1102 11.1148 11.4469 11.4486 11.5010 11.5053 11.6243 11.6284 11.9265 11.9294 12.1006 12.1494 12.1962 12.2334 12.3057 12.3069 12.4462 12.4836 12.5264 12.5641 12.7982 12.8076 12.8308 12.8350 12.9244 12.9301 12.9984 13.0007 13.0321 13.0495 13.3582 13.3648 13.3818 13.3860 13.5212 13.5276 13.5429 13.5491 13.6965 13.6989 13.8312 13.8358 13.9152 13.9188 14.4256 14.4408 14.4791 14.4862 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 0.1424 0.0928 0.0285 0.0211 0.0000 0.0000 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 0.4334 ( 5976 PWs) bands (ev): -65.7510 -65.7510 -65.7500 -65.7500 -65.7496 -65.7496 -35.3860 -35.3860 -35.3834 -35.3833 -35.3787 -35.3787 -34.1897 -34.1896 -34.1845 -34.1845 -34.1792 -34.1792 -34.0230 -34.0230 -34.0203 -34.0201 -34.0184 -34.0184 0.7124 0.7124 1.4218 1.4221 1.6947 1.6951 7.1093 7.1173 7.4430 7.4551 7.9238 7.9339 8.3811 8.3887 8.9619 8.9795 9.0055 9.0666 9.1863 9.2265 9.6166 9.6280 9.8363 9.8500 11.0321 11.0418 11.1290 11.1359 11.1512 11.1630 11.3063 11.3091 11.3775 11.3826 11.6283 11.6335 11.7393 11.7448 12.0856 12.0955 12.1658 12.1660 12.2880 12.2980 12.4682 12.5012 12.6010 12.6112 12.8840 12.8923 12.9113 12.9155 13.0163 13.0255 13.0329 13.0514 13.0927 13.1166 13.2806 13.2824 13.3505 13.3532 13.4498 13.4530 13.6170 13.6178 13.7140 13.7180 13.8255 13.8285 13.8441 13.8515 14.5572 14.5749 14.7432 14.7576 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 0.9804 0.9777 0.2270 0.1937 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 0.6500 ( 5983 PWs) bands (ev): -65.7509 -65.7509 -65.7499 -65.7499 -65.7495 -65.7495 -35.3865 -35.3865 -35.3839 -35.3839 -35.3793 -35.3793 -34.1904 -34.1903 -34.1852 -34.1852 -34.1800 -34.1799 -34.0238 -34.0238 -34.0210 -34.0208 -34.0192 -34.0192 1.1780 1.1781 1.6108 1.6110 1.9259 1.9263 6.7952 6.7999 7.2559 7.2580 7.7585 7.7840 8.3364 8.3457 8.5528 8.5986 9.0915 9.0939 9.2323 9.2594 9.4671 9.4731 9.7173 9.7234 11.0436 11.0509 11.1773 11.1853 11.1857 11.1964 11.2476 11.2517 11.3329 11.3332 11.5308 11.5364 11.5667 11.5707 12.0544 12.0767 12.1578 12.1643 12.2759 12.2816 12.3664 12.3928 12.5880 12.5882 12.8736 12.8773 12.8997 12.8997 13.0294 13.0386 13.0751 13.0848 13.1093 13.1169 13.1688 13.1781 13.4008 13.4035 13.4126 13.4184 13.6123 13.6262 13.6770 13.6845 13.7385 13.7456 13.7600 13.7724 14.6695 14.6704 14.7145 14.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0059 0.0030 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 0.3464-0.8667 ( 5996 PWs) bands (ev): -65.7509 -65.7509 -65.7499 -65.7499 -65.7495 -65.7495 -35.3867 -35.3867 -35.3841 -35.3841 -35.3795 -35.3795 -34.1906 -34.1906 -34.1855 -34.1855 -34.1803 -34.1803 -34.0241 -34.0241 -34.0212 -34.0212 -34.0195 -34.0195 1.5330 1.5330 1.5664 1.5664 2.0317 2.0317 6.5560 6.5560 6.8839 6.8839 7.7893 7.7893 8.5589 8.5589 8.6224 8.6224 9.1114 9.1114 9.1969 9.1969 9.3911 9.3911 9.6973 9.6973 11.0678 11.0678 11.1919 11.1919 11.2129 11.2129 11.2321 11.2321 11.3795 11.3795 11.3847 11.3847 11.4920 11.4920 12.0870 12.0870 12.2031 12.2031 12.2526 12.2526 12.3386 12.3386 12.5482 12.5482 12.8019 12.8019 12.8609 12.8609 13.0307 13.0307 13.0528 13.0528 13.1038 13.1038 13.1298 13.1298 13.3613 13.3613 13.4169 13.4169 13.6290 13.6290 13.7059 13.7059 13.7218 13.7218 13.7487 13.7487 14.7376 14.7376 14.7755 14.7755 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 0.1169 0.1169 0.0022 0.0022 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 ( 5964 PWs) bands (ev): -65.7508 -65.7508 -65.7504 -65.7504 -65.7497 -65.7497 -35.3850 -35.3850 -35.3815 -35.3815 -35.3793 -35.3793 -34.1876 -34.1876 -34.1835 -34.1835 -34.1793 -34.1793 -34.0213 -34.0213 -34.0195 -34.0195 -34.0175 -34.0175 0.6237 0.6237 0.8370 0.8370 1.2231 1.2231 6.7708 6.7708 7.4829 7.4829 7.4996 7.4996 9.2652 9.2652 9.3249 9.3249 9.4928 9.4928 9.9913 9.9913 10.1099 10.1099 10.3167 10.3167 10.8678 10.8678 11.0916 11.0916 11.2244 11.2244 11.4760 11.4760 11.4869 11.4869 11.6257 11.6257 12.0415 12.0415 12.1197 12.1197 12.1833 12.1833 12.2368 12.2368 12.5500 12.5500 12.5932 12.5932 12.6077 12.6077 12.6899 12.6899 12.9279 12.9279 12.9826 12.9826 13.2316 13.2316 13.2561 13.2561 13.4483 13.4483 13.5131 13.5131 13.6145 13.6145 13.7638 13.7638 13.7837 13.7837 13.7960 13.7960 14.7508 14.7508 15.3646 15.3646 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 0.9995 0.9995 0.9967 0.9967 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 0.0000 0.0000 k = 0.2000 0.5774 0.2167 ( 5977 PWs) bands (ev): -65.7508 -65.7508 -65.7504 -65.7504 -65.7497 -65.7497 -35.3852 -35.3852 -35.3818 -35.3817 -35.3796 -35.3795 -34.1879 -34.1878 -34.1838 -34.1837 -34.1796 -34.1796 -34.0216 -34.0216 -34.0199 -34.0198 -34.0178 -34.0178 0.7311 0.7312 0.9430 0.9433 1.3090 1.3094 6.8832 6.8843 7.5236 7.5260 7.5734 7.5738 8.9422 8.9756 9.3339 9.3483 9.4290 9.4372 9.7461 9.7535 9.8042 9.8347 10.0624 10.1307 10.9428 10.9447 11.1164 11.1171 11.2290 11.2333 11.4140 11.4210 11.4775 11.4793 11.5305 11.5340 11.9060 11.9151 12.1606 12.1704 12.2537 12.2597 12.2898 12.3107 12.5014 12.5167 12.6250 12.6650 12.6849 12.6884 12.7253 12.7318 12.9010 12.9049 13.0213 13.0341 13.2135 13.2190 13.2353 13.2374 13.4489 13.4536 13.4737 13.4768 13.5866 13.5977 13.6990 13.7159 13.9123 13.9141 13.9313 13.9436 14.8525 14.8793 14.9980 15.0049 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 0.9998 0.9993 0.9992 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 0.0000 0.0000 k = 0.2000 0.5774 0.4334 ( 5973 PWs) bands (ev): -65.7507 -65.7507 -65.7503 -65.7503 -65.7496 -65.7496 -35.3857 -35.3857 -35.3823 -35.3822 -35.3801 -35.3801 -34.1886 -34.1884 -34.1845 -34.1844 -34.1804 -34.1803 -34.0224 -34.0223 -34.0208 -34.0205 -34.0186 -34.0186 1.0203 1.0203 1.2256 1.2261 1.5320 1.5326 7.0281 7.0330 7.5101 7.5229 7.6715 7.6717 8.5503 8.5594 8.9056 8.9358 9.0107 9.0111 9.4102 9.4305 9.5913 9.5914 9.9171 9.9491 11.0454 11.0476 11.1785 11.1870 11.1967 11.1984 11.3841 11.3855 11.4435 11.4520 11.4586 11.4650 11.6823 11.6942 12.0801 12.0984 12.1872 12.1942 12.3377 12.3605 12.4279 12.4670 12.6073 12.6523 12.8767 12.8803 12.8842 12.9013 12.9248 12.9286 13.0966 13.1099 13.1645 13.1705 13.2070 13.2103 13.4230 13.4306 13.4803 13.4972 13.5831 13.5945 13.6430 13.6499 13.9143 13.9167 13.9293 13.9478 14.6148 14.6537 14.7084 14.7440 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 0.0014 0.0008 0.0000 0.0000 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 0.6500 ( 5995 PWs) bands (ev): -65.7506 -65.7506 -65.7502 -65.7502 -65.7495 -65.7495 -35.3862 -35.3862 -35.3829 -35.3828 -35.3807 -35.3806 -34.1893 -34.1892 -34.1852 -34.1852 -34.1811 -34.1811 -34.0231 -34.0231 -34.0215 -34.0213 -34.0193 -34.0193 1.3716 1.3716 1.5601 1.5606 1.7783 1.7788 6.6298 6.6335 7.2968 7.2996 7.5634 7.5889 8.3729 8.4002 8.8485 8.8583 8.8665 8.8826 9.3013 9.3089 9.4627 9.4675 9.8278 9.8407 11.0926 11.0932 11.1977 11.2036 11.2289 11.2325 11.3210 11.3224 11.4254 11.4365 11.4500 11.4533 11.5013 11.5181 12.0027 12.0454 12.1050 12.1101 12.3029 12.3159 12.3400 12.3895 12.5729 12.5923 12.8935 12.9015 12.9315 12.9379 12.9703 12.9817 13.1010 13.1116 13.1314 13.1379 13.1843 13.1906 13.4608 13.4749 13.4958 13.4960 13.5207 13.5307 13.6211 13.6220 13.7367 13.7370 13.7703 13.7861 14.7286 14.7361 14.9122 14.9327 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 0.0001 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 0.5774-0.8667 ( 5998 PWs) bands (ev): -65.7506 -65.7506 -65.7502 -65.7502 -65.7494 -65.7494 -35.3864 -35.3864 -35.3830 -35.3830 -35.3809 -35.3809 -34.1895 -34.1895 -34.1855 -34.1855 -34.1814 -34.1814 -34.0234 -34.0234 -34.0218 -34.0218 -34.0196 -34.0196 1.5478 1.5478 1.7209 1.7209 1.8849 1.8849 6.3656 6.3656 7.0081 7.0081 7.4472 7.4472 8.5411 8.5411 8.9723 8.9723 9.1140 9.1140 9.1540 9.1540 9.2891 9.2891 9.8063 9.8063 11.0999 11.0999 11.2504 11.2504 11.3114 11.3114 11.3263 11.3263 11.3455 11.3455 11.3566 11.3566 11.4206 11.4206 12.0381 12.0381 12.1353 12.1353 12.2473 12.2473 12.3296 12.3296 12.5497 12.5497 12.8276 12.8276 12.8727 12.8727 13.0004 13.0004 13.0874 13.0874 13.1398 13.1398 13.1815 13.1815 13.3928 13.3928 13.5426 13.5426 13.5542 13.5542 13.6387 13.6387 13.6777 13.6777 13.7236 13.7236 14.7958 14.7958 15.1044 15.1044 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 0.0129 0.0129 0.0000 0.0000 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 13.3338 ev ! total energy = -875.64075337 Ry Harris-Foulkes estimate = -875.64075329 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -350.54546770 Ry hartree contribution = 235.16442142 Ry xc contribution = -201.63678098 Ry ewald contribution = -558.62216874 Ry smearing contrib. (-TS) = -0.00075737 Ry convergence has been achieved in 20 iterations Writing output data file MnFeAs.save init_run : 13.42s CPU 32.98s WALL ( 1 calls) electrons : 514.49s CPU 523.89s WALL ( 1 calls) Called by init_run: wfcinit : 7.45s CPU 11.10s WALL ( 1 calls) potinit : 1.11s CPU 3.35s WALL ( 1 calls) Called by electrons: c_bands : 408.66s CPU 414.25s WALL ( 20 calls) sum_band : 79.62s CPU 80.84s WALL ( 20 calls) v_of_rho : 1.32s CPU 2.35s WALL ( 21 calls) v_h : 0.15s CPU 0.18s WALL ( 21 calls) v_xc : 1.16s CPU 1.61s WALL ( 21 calls) newd : 24.88s CPU 25.25s WALL ( 21 calls) mix_rho : 1.07s CPU 2.34s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.67s WALL ( 1025 calls) cegterg : 397.22s CPU 402.47s WALL ( 500 calls) Called by sum_band: sum_band:bec : 6.44s CPU 6.46s WALL ( 500 calls) addusdens : 11.12s CPU 11.14s WALL ( 20 calls) Called by *egterg: h_psi : 187.42s CPU 190.46s WALL ( 1900 calls) s_psi : 25.79s CPU 25.98s WALL ( 1900 calls) g_psi : 0.28s CPU 0.28s WALL ( 1375 calls) cdiaghg : 122.80s CPU 125.17s WALL ( 1875 calls) cegterg:over : 29.15s CPU 29.03s WALL ( 1375 calls) cegterg:upda : 7.68s CPU 7.89s WALL ( 1375 calls) cegterg:last : 3.99s CPU 4.10s WALL ( 501 calls) Called by h_psi: h_psi:vloc : 139.11s CPU 140.45s WALL ( 1900 calls) h_psi:vnl : 48.04s CPU 49.60s WALL ( 1900 calls) add_vuspsi : 19.60s CPU 20.29s WALL ( 1900 calls) General routines calbec : 39.31s CPU 39.80s WALL ( 2400 calls) fft : 2.46s CPU 4.85s WALL ( 635 calls) ffts : 0.06s CPU 0.20s WALL ( 164 calls) fftw : 143.14s CPU 144.63s WALL ( 609488 calls) interpolate : 0.60s CPU 0.73s WALL ( 164 calls) Parallel routines fft_scatter : 89.57s CPU 91.42s WALL ( 610287 calls) PWSCF : 8m58.53s CPU 10m23.22s WALL This run was terminated on: 14:34:43 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=