Program PWSCF v.5.1.1 starts on 14Nov2015 at 12: 7:40 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 95 46 13 3041 1010 154 Max 96 47 15 3044 1027 157 Sum 4579 2221 637 146057 48777 7457 bravais-lattice index = 14 lattice parameter (alat) = 12.0640 a.u. unit-cell volume = 885.5687 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 457.0000 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)= 12.064011 celldm(2)= 1.000000 celldm(3)= 0.582393 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 0.582393 ) 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 1.717052 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Cr 14.00 51.99610 Cr( 1.00) As 5.00 74.92160 As( 1.00) Rh 17.00 102.90550 Rh( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2452932), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4905863), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7358795), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2452932), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4905863), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7358795), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2452932), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4905863), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7358795), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2452932), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4905863), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7358795), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2452932), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4905863), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7358795), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 146057 G-vectors FFT dimensions: ( 90, 90, 48) Smooth grid: 48777 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 260, 130) NL pseudopotentials 0.49 Mb ( 130, 246) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3043) G-vector shells 0.01 Mb ( 1431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 260, 520) Each subspace H/S matrix 4.13 Mb ( 520, 520) Each matrix 0.98 Mb ( 246, 2, 130) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 107.99551, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 46.9 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 74.2 secs total energy = -1265.07273636 Ry Harris-Foulkes estimate = -1265.90033012 Ry estimated scf accuracy < 1.73042324 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.5 total cpu time spent up to now is 107.3 secs total energy = -1263.70560763 Ry Harris-Foulkes estimate = -1267.29522001 Ry estimated scf accuracy < 37.56999551 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.9 total cpu time spent up to now is 138.5 secs total energy = -1265.73589338 Ry Harris-Foulkes estimate = -1265.77198468 Ry estimated scf accuracy < 0.37704522 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 1.4 total cpu time spent up to now is 156.9 secs total energy = -1265.72310741 Ry Harris-Foulkes estimate = -1265.74557088 Ry estimated scf accuracy < 0.08953720 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 3.1 total cpu time spent up to now is 180.9 secs total energy = -1265.73492745 Ry Harris-Foulkes estimate = -1265.74177359 Ry estimated scf accuracy < 0.06350298 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 1.1 total cpu time spent up to now is 198.5 secs total energy = -1265.73782912 Ry Harris-Foulkes estimate = -1265.73808564 Ry estimated scf accuracy < 0.00136445 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.8 total cpu time spent up to now is 234.0 secs total energy = -1265.73831273 Ry Harris-Foulkes estimate = -1265.73830982 Ry estimated scf accuracy < 0.00018250 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 1.4 total cpu time spent up to now is 252.4 secs total energy = -1265.73827495 Ry Harris-Foulkes estimate = -1265.73832404 Ry estimated scf accuracy < 0.00025137 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 1.8 total cpu time spent up to now is 271.7 secs total energy = -1265.73829898 Ry Harris-Foulkes estimate = -1265.73830337 Ry estimated scf accuracy < 0.00001948 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 2.1 total cpu time spent up to now is 292.5 secs total energy = -1265.73830152 Ry Harris-Foulkes estimate = -1265.73830170 Ry estimated scf accuracy < 0.00000189 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.1 total cpu time spent up to now is 316.8 secs total energy = -1265.73830173 Ry Harris-Foulkes estimate = -1265.73830176 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.8 total cpu time spent up to now is 349.7 secs total energy = -1265.73830176 Ry Harris-Foulkes estimate = -1265.73830179 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 375.6 secs total energy = -1265.73830179 Ry Harris-Foulkes estimate = -1265.73830179 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 1.8 total cpu time spent up to now is 397.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6071 PWs) bands (ev): -62.1906 -62.1906 -62.1786 -62.1786 -62.1786 -62.1786 -55.2643 -55.2643 -55.2616 -55.2616 -55.2616 -55.2616 -32.8262 -32.8262 -32.8220 -32.8220 -32.7886 -32.7886 -29.0256 -29.0256 -28.9961 -28.9961 -28.9242 -28.9242 -28.8678 -28.8678 -28.8607 -28.8607 -28.8475 -28.8475 -27.3181 -27.3181 -27.3156 -27.3156 -27.3041 -27.3041 -26.3470 -26.3470 -26.3360 -26.3360 -26.3257 -26.3257 -26.2082 -26.2082 -26.2026 -26.2026 -26.2002 -26.2002 2.9544 2.9544 4.3556 4.3556 4.5854 4.5854 10.3075 10.3075 10.3140 10.3140 10.6635 10.6635 10.7181 10.7181 10.7778 10.7778 11.9362 11.9362 11.9742 11.9742 12.0012 12.0012 12.1255 12.1255 12.7057 12.7057 12.8051 12.8051 13.3624 13.3624 13.4012 13.4012 13.6732 13.6732 13.7575 13.7575 13.8304 13.8304 14.1989 14.1989 14.2587 14.2587 14.2794 14.2794 15.4329 15.4329 15.6708 15.6708 15.7332 15.7332 15.9004 15.9004 15.9332 15.9332 15.9421 15.9421 15.9919 15.9919 16.3444 16.3444 16.4043 16.4043 16.5676 16.5676 16.8294 16.8294 16.8370 16.8370 16.8935 16.8935 17.0211 17.0211 17.1698 17.1698 17.2195 17.2195 18.2716 18.2716 20.0497 20.0497 20.2271 20.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2453 ( 6149 PWs) bands (ev): -62.1906 -62.1906 -62.1786 -62.1786 -62.1786 -62.1786 -55.2642 -55.2642 -55.2615 -55.2615 -55.2615 -55.2615 -32.8266 -32.8266 -32.8228 -32.8222 -32.7890 -32.7890 -29.0255 -29.0255 -28.9966 -28.9966 -28.9242 -28.9235 -28.8710 -28.8692 -28.8619 -28.8619 -28.8491 -28.8491 -27.3185 -27.3185 -27.3154 -27.3148 -27.3046 -27.3046 -26.3474 -26.3474 -26.3363 -26.3363 -26.3263 -26.3260 -26.2090 -26.2090 -26.2034 -26.2030 -26.2008 -26.2008 3.1145 3.1145 4.4003 4.4003 4.6335 4.6335 10.4531 10.4531 10.4533 10.4558 10.6329 10.6329 10.7925 10.7925 10.8483 10.8542 11.7047 11.7047 11.8978 11.8978 11.9341 11.9472 11.9698 11.9698 12.7227 12.7227 12.7982 12.8202 13.0539 13.1134 13.1134 13.1597 13.4716 13.4716 13.6799 13.6799 13.7930 13.8278 14.0226 14.0226 14.5365 14.5819 14.5819 14.6043 15.6071 15.6071 15.6680 15.6891 15.7003 15.7003 15.7193 15.7193 15.8984 15.8984 15.9965 16.0046 16.0046 16.0096 16.3453 16.3453 16.3769 16.3964 16.7479 16.7479 16.7872 16.7872 16.8110 16.8388 16.8855 16.8855 17.1362 17.1362 17.2323 17.2323 17.2604 17.2858 17.9595 17.9595 19.1412 19.1412 20.1542 20.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4906 ( 6101 PWs) bands (ev): -62.1904 -62.1904 -62.1784 -62.1784 -62.1784 -62.1784 -55.2641 -55.2641 -55.2614 -55.2614 -55.2614 -55.2614 -32.8275 -32.8275 -32.8240 -32.8233 -32.7898 -32.7898 -29.0251 -29.0251 -28.9975 -28.9975 -28.9234 -28.9226 -28.8764 -28.8740 -28.8647 -28.8647 -28.8524 -28.8524 -27.3195 -27.3195 -27.3143 -27.3136 -27.3056 -27.3056 -26.3480 -26.3480 -26.3369 -26.3369 -26.3274 -26.3271 -26.2106 -26.2106 -26.2045 -26.2040 -26.2020 -26.2020 3.5419 3.5419 4.4760 4.4760 4.7474 4.7474 10.3053 10.3053 10.7648 10.7648 10.7843 10.7848 10.8037 10.8037 11.0432 11.0432 11.0893 11.0984 11.5939 11.5939 11.7861 11.7861 11.8279 11.8532 12.7762 12.7762 12.8433 12.8689 13.0239 13.0475 13.0475 13.1517 13.3370 13.3370 13.5819 13.5819 13.6939 13.7460 14.0241 14.0241 14.8411 14.8467 14.8521 14.8521 15.1813 15.1813 15.6049 15.6049 15.6118 15.6919 15.7373 15.7373 15.8429 15.8429 16.1018 16.1126 16.1126 16.1339 16.3576 16.3576 16.4261 16.4349 16.4534 16.4534 16.6549 16.6727 16.6727 16.6875 17.2602 17.2602 17.3518 17.3518 17.3618 17.4014 17.4890 17.4890 17.7529 17.7529 18.2914 18.2914 19.6673 19.6673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9907 0.9649 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7359 ( 6058 PWs) bands (ev): -62.1902 -62.1902 -62.1783 -62.1783 -62.1783 -62.1783 -55.2640 -55.2640 -55.2612 -55.2612 -55.2612 -55.2612 -32.8281 -32.8281 -32.8247 -32.8244 -32.7904 -32.7904 -29.0248 -29.0248 -28.9982 -28.9982 -28.9226 -28.9222 -28.8798 -28.8787 -28.8669 -28.8669 -28.8551 -28.8551 -27.3203 -27.3203 -27.3132 -27.3129 -27.3063 -27.3063 -26.3486 -26.3486 -26.3374 -26.3374 -26.3282 -26.3280 -26.2117 -26.2117 -26.2051 -26.2050 -26.2030 -26.2030 4.0564 4.0564 4.4220 4.4220 4.8455 4.8455 9.8882 9.8882 10.1143 10.1143 11.0730 11.0754 11.0858 11.0858 11.1523 11.1523 11.1643 11.1663 11.2994 11.2994 11.6772 11.6772 11.7538 11.7648 12.8179 12.8179 12.9457 12.9553 13.3431 13.3431 13.4582 13.4643 13.4643 13.4769 13.7682 13.7818 13.7818 13.8632 14.2673 14.2673 14.7486 14.7486 14.7957 14.8296 14.9151 14.9151 15.0016 15.0016 15.2415 15.2476 15.2476 15.2716 15.8021 15.8021 16.2478 16.2478 16.2528 16.2566 16.3486 16.3486 16.4604 16.4684 16.4726 16.4726 16.5675 16.5950 16.6435 16.6435 17.4239 17.4239 17.4523 17.4792 17.5333 17.5333 17.7663 17.7663 17.8657 17.8657 17.9960 17.9960 19.0856 19.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9427 0.9011 0.8702 0.8702 0.0062 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6115 PWs) bands (ev): -62.1906 -62.1906 -62.1787 -62.1787 -62.1786 -62.1786 -55.2641 -55.2641 -55.2618 -55.2618 -55.2616 -55.2616 -32.8259 -32.8259 -32.8220 -32.8220 -32.7889 -32.7889 -29.0247 -29.0247 -28.9966 -28.9966 -28.9249 -28.9249 -28.8682 -28.8682 -28.8604 -28.8604 -28.8472 -28.8472 -27.3175 -27.3175 -27.3150 -27.3150 -27.3053 -27.3053 -26.3458 -26.3458 -26.3360 -26.3360 -26.3269 -26.3269 -26.2079 -26.2078 -26.2031 -26.2029 -26.2004 -26.2003 3.0988 3.0993 4.2775 4.2841 4.4767 4.4830 9.9460 9.9658 10.1039 10.1221 10.6653 10.6993 10.8342 10.8364 10.8688 10.9087 11.7492 11.7495 11.9453 11.9552 12.1382 12.1438 12.2605 12.2787 12.8661 12.8985 13.0806 13.1075 13.1798 13.2495 13.2753 13.3264 13.5979 13.6464 13.8102 13.8333 13.9439 13.9563 14.1855 14.1923 14.3071 14.3280 14.6030 14.6053 15.2526 15.2567 15.5486 15.5522 15.6454 15.6761 15.7077 15.7242 15.8942 15.8976 15.9750 15.9808 16.1716 16.1849 16.2716 16.2769 16.5258 16.5266 16.7402 16.7557 16.8307 16.8436 16.8833 16.8929 16.9369 16.9674 17.1315 17.1487 17.2194 17.2374 17.4040 17.4130 18.5875 18.5956 19.8355 19.9209 19.9325 19.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1184 0.1125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2453 ( 6107 PWs) bands (ev): -62.1905 -62.1905 -62.1786 -62.1786 -62.1786 -62.1786 -55.2640 -55.2640 -55.2618 -55.2618 -55.2615 -55.2615 -32.8263 -32.8263 -32.8227 -32.8222 -32.7894 -32.7893 -29.0247 -29.0245 -28.9968 -28.9967 -28.9249 -28.9245 -28.8709 -28.8697 -28.8620 -28.8620 -28.8487 -28.8486 -27.3180 -27.3178 -27.3149 -27.3143 -27.3057 -27.3056 -26.3462 -26.3460 -26.3364 -26.3362 -26.3274 -26.3273 -26.2086 -26.2085 -26.2036 -26.2033 -26.2010 -26.2009 3.2513 3.2518 4.3320 4.3374 4.5345 4.5397 10.0753 10.0953 10.2412 10.2619 10.6243 10.6286 10.8041 10.8318 10.9810 11.0164 11.6672 11.6732 11.8780 11.9027 11.9674 11.9875 12.0858 12.1106 12.8143 12.8982 12.9494 12.9901 13.0466 13.0847 13.2313 13.2956 13.3910 13.4294 13.7505 13.7941 13.8454 13.9263 14.3250 14.3818 14.4170 14.4375 14.4846 14.5260 15.2304 15.2553 15.5237 15.5297 15.7085 15.7285 15.8206 15.8526 15.9199 15.9380 16.0255 16.0486 16.0863 16.0938 16.3515 16.3646 16.4856 16.5049 16.6905 16.7034 16.8127 16.8305 16.9667 16.9731 17.0305 17.0410 17.2037 17.2156 17.2998 17.3241 17.3689 17.3971 18.2431 18.2588 18.9809 18.9823 19.6602 19.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.7203 0.3850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4906 ( 6089 PWs) bands (ev): -62.1903 -62.1903 -62.1784 -62.1784 -62.1784 -62.1784 -55.2639 -55.2639 -55.2616 -55.2616 -55.2614 -55.2614 -32.8272 -32.8271 -32.8238 -32.8232 -32.7903 -32.7903 -29.0245 -29.0243 -28.9971 -28.9970 -28.9245 -28.9240 -28.8757 -28.8741 -28.8655 -28.8655 -28.8519 -28.8518 -27.3189 -27.3187 -27.3142 -27.3135 -27.3064 -27.3063 -26.3469 -26.3467 -26.3370 -26.3368 -26.3284 -26.3283 -26.2101 -26.2100 -26.2047 -26.2043 -26.2024 -26.2022 3.6547 3.6553 4.4368 4.4393 4.6723 4.6745 10.0691 10.0746 10.5013 10.5036 10.6218 10.6362 10.7874 10.7988 11.1011 11.1081 11.2282 11.2505 11.5580 11.5834 11.8118 11.8368 11.9152 11.9620 12.8813 12.9550 12.9981 13.0390 13.0965 13.1300 13.2249 13.2798 13.3145 13.3715 13.6220 13.6859 13.7333 13.8227 14.2354 14.2794 14.4765 14.5240 14.6714 14.7067 14.8956 14.9256 15.5292 15.5435 15.5870 15.6207 15.7147 15.7447 15.8699 15.8913 16.1602 16.1720 16.2241 16.2354 16.3859 16.4101 16.4674 16.4907 16.5627 16.5727 16.7611 16.7758 16.8503 16.8760 17.0704 17.0816 17.2817 17.3003 17.6013 17.6499 17.7350 17.7914 17.9896 17.9992 18.2540 18.2599 19.4890 19.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9985 0.9076 0.6404 0.0089 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.7359 ( 6093 PWs) bands (ev): -62.1902 -62.1902 -62.1783 -62.1783 -62.1783 -62.1783 -55.2638 -55.2638 -55.2615 -55.2615 -55.2612 -55.2612 -32.8278 -32.8278 -32.8245 -32.8242 -32.7910 -32.7910 -29.0244 -29.0243 -28.9973 -28.9972 -28.9241 -28.9238 -28.8790 -28.8783 -28.8683 -28.8683 -28.8544 -28.8544 -27.3196 -27.3195 -27.3134 -27.3131 -27.3069 -27.3068 -26.3474 -26.3473 -26.3375 -26.3374 -26.3293 -26.3292 -26.2111 -26.2111 -26.2054 -26.2053 -26.2034 -26.2033 4.1304 4.1310 4.4253 4.4259 4.7921 4.7924 9.8315 9.8347 9.9269 9.9293 10.6877 10.6983 10.9944 11.0075 11.2142 11.2170 11.2976 11.3173 11.5410 11.5738 11.6017 11.6133 11.7428 11.7791 13.0753 13.1343 13.2044 13.2483 13.3053 13.3673 13.3934 13.4690 13.5409 13.6026 13.6866 13.7382 13.7527 13.7992 14.3225 14.3435 14.4669 14.5266 14.6422 14.7261 14.7933 14.8429 14.9360 14.9533 15.0645 15.1009 15.1685 15.2027 15.8472 15.8576 16.1979 16.2115 16.2782 16.2884 16.3860 16.3927 16.5857 16.5978 16.6394 16.6524 16.6802 16.7240 16.7768 16.8166 17.1676 17.1699 17.2803 17.2988 17.8046 17.8293 17.9273 17.9449 18.0486 18.0739 18.3410 18.3620 19.1078 19.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.0016 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6114 PWs) bands (ev): -62.1905 -62.1905 -62.1787 -62.1787 -62.1787 -62.1787 -55.2635 -55.2635 -55.2624 -55.2624 -55.2616 -55.2616 -32.8254 -32.8254 -32.8221 -32.8220 -32.7894 -32.7894 -29.0231 -29.0231 -28.9974 -28.9973 -28.9260 -28.9260 -28.8689 -28.8689 -28.8600 -28.8600 -28.8466 -28.8466 -27.3167 -27.3166 -27.3132 -27.3131 -27.3080 -27.3080 -26.3433 -26.3432 -26.3362 -26.3360 -26.3292 -26.3292 -26.2072 -26.2071 -26.2038 -26.2035 -26.2008 -26.2006 3.4819 3.4855 3.9696 3.9812 4.3320 4.3404 9.6217 9.6285 10.0351 10.0383 10.3176 10.3365 10.9490 10.9493 11.2174 11.2408 11.6785 11.6941 11.8332 11.8361 12.2004 12.2082 12.4585 12.4686 12.7314 12.7635 13.0193 13.0226 13.1353 13.1633 13.6842 13.6935 13.8268 13.8482 13.8825 13.9736 14.0271 14.0493 14.2899 14.3070 14.5969 14.6076 14.6376 14.6561 15.0790 15.0800 15.3582 15.3619 15.6193 15.6476 15.6876 15.6904 15.7978 15.8072 16.0015 16.0053 16.1890 16.2323 16.4292 16.4312 16.5669 16.5889 16.9074 16.9087 16.9400 16.9615 17.0178 17.0304 17.0656 17.0977 17.1210 17.1262 17.4659 17.4855 18.1748 18.1816 18.5651 18.6407 18.9669 19.0614 19.2249 19.2289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9930 0.0065 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2453 ( 6092 PWs) bands (ev): -62.1904 -62.1904 -62.1787 -62.1787 -62.1786 -62.1786 -55.2635 -55.2635 -55.2623 -55.2623 -55.2615 -55.2615 -32.8258 -32.8257 -32.8226 -32.8222 -32.7899 -32.7899 -29.0234 -29.0229 -28.9972 -28.9969 -28.9261 -28.9261 -28.8706 -28.8705 -28.8622 -28.8621 -28.8481 -28.8478 -27.3173 -27.3166 -27.3133 -27.3129 -27.3083 -27.3078 -26.3438 -26.3433 -26.3366 -26.3363 -26.3298 -26.3294 -26.2079 -26.2076 -26.2044 -26.2039 -26.2015 -26.2011 3.6100 3.6138 4.0621 4.0732 4.3943 4.4023 9.7326 9.7414 10.1111 10.1163 10.3548 10.3630 10.8354 10.8406 11.3655 11.3819 11.6782 11.6801 11.7110 11.7373 11.9727 11.9979 12.2494 12.2594 12.6974 12.7126 12.9729 13.0469 13.1062 13.1208 13.6313 13.6582 13.7179 13.7841 13.8245 13.8951 13.9730 14.0343 14.2676 14.3208 14.4113 14.4923 14.5738 14.6227 14.9593 14.9916 15.4701 15.4921 15.6646 15.6689 15.6909 15.7372 15.9307 15.9545 16.0384 16.0734 16.1893 16.2354 16.4401 16.4536 16.5810 16.6063 16.7265 16.7507 16.8147 16.8542 16.9894 17.0039 17.2947 17.3150 17.3655 17.3926 17.6918 17.7357 17.8348 17.8612 18.4234 18.4621 18.5804 18.5840 19.1384 19.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9645 0.0023 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4906 ( 6102 PWs) bands (ev): -62.1903 -62.1903 -62.1785 -62.1785 -62.1785 -62.1785 -55.2634 -55.2634 -55.2621 -55.2621 -55.2614 -55.2614 -32.8267 -32.8265 -32.8234 -32.8230 -32.7911 -32.7911 -29.0237 -29.0230 -28.9964 -28.9961 -28.9263 -28.9263 -28.8744 -28.8742 -28.8670 -28.8669 -28.8511 -28.8508 -27.3180 -27.3174 -27.3133 -27.3130 -27.3084 -27.3078 -26.3446 -26.3440 -26.3374 -26.3371 -26.3308 -26.3303 -26.2091 -26.2087 -26.2056 -26.2051 -26.2029 -26.2025 3.9369 3.9405 4.2813 4.2897 4.5408 4.5467 9.6850 9.6909 10.3471 10.3604 10.4378 10.4515 10.6777 10.6830 11.2086 11.2366 11.3771 11.4164 11.6404 11.6642 11.8600 11.8852 11.9806 12.0103 12.9048 12.9215 13.0474 13.1191 13.2531 13.2768 13.4336 13.4500 13.5125 13.5912 13.7881 13.8241 13.9784 13.9947 14.1111 14.1390 14.3479 14.4043 14.5643 14.5854 14.7156 14.7484 15.2053 15.2117 15.6431 15.6602 15.6931 15.7409 15.8916 15.9005 16.2508 16.2608 16.2647 16.3025 16.4870 16.5126 16.5722 16.5918 16.6720 16.6834 16.7645 16.7901 16.9671 16.9877 17.0987 17.1226 17.2337 17.2592 17.9590 17.9970 18.1016 18.1194 18.2015 18.2357 18.5670 18.6180 19.0078 19.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6991 0.2620 0.0044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.7359 ( 6093 PWs) bands (ev): -62.1901 -62.1901 -62.1784 -62.1784 -62.1783 -62.1783 -55.2632 -55.2632 -55.2620 -55.2620 -55.2613 -55.2613 -32.8273 -32.8273 -32.8240 -32.8238 -32.7920 -32.7920 -29.0236 -29.0233 -28.9957 -28.9955 -28.9265 -28.9265 -28.8774 -28.8773 -28.8708 -28.8706 -28.8533 -28.8532 -27.3183 -27.3180 -27.3134 -27.3130 -27.3083 -27.3080 -26.3449 -26.3447 -26.3380 -26.3378 -26.3315 -26.3312 -26.2097 -26.2095 -26.2065 -26.2062 -26.2041 -26.2038 4.2756 4.2780 4.4452 4.4465 4.6702 4.6712 9.4792 9.4812 9.9782 9.9808 10.3431 10.3522 10.7854 10.7905 11.2868 11.2959 11.4519 11.4821 11.6122 11.6176 11.7601 11.7835 11.9761 12.0011 13.2520 13.2644 13.2846 13.3251 13.3647 13.3996 13.4117 13.4504 13.5842 13.6221 13.6614 13.7284 13.9593 14.0453 14.1244 14.1332 14.3237 14.3838 14.4502 14.5610 14.6883 14.7031 14.7361 14.7644 15.0673 15.1115 15.1626 15.2302 15.8540 15.8613 16.2019 16.2090 16.4093 16.4212 16.5203 16.5249 16.6927 16.7074 16.7428 16.7774 16.7983 16.8280 16.8938 16.9135 16.9742 16.9967 17.0448 17.0609 18.0614 18.0781 18.2181 18.2521 18.3500 18.4203 18.9733 18.9884 19.1641 19.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9966 0.1682 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6094 PWs) bands (ev): -62.1905 -62.1905 -62.1787 -62.1787 -62.1787 -62.1787 -55.2637 -55.2637 -55.2622 -55.2622 -55.2616 -55.2616 -32.8255 -32.8255 -32.8220 -32.8220 -32.7893 -32.7893 -29.0234 -29.0234 -28.9972 -28.9972 -28.9258 -28.9258 -28.8687 -28.8687 -28.8601 -28.8601 -28.8467 -28.8467 -27.3167 -27.3167 -27.3138 -27.3138 -27.3073 -27.3073 -26.3438 -26.3438 -26.3361 -26.3361 -26.3287 -26.3287 -26.2073 -26.2073 -26.2034 -26.2034 -26.2006 -26.2006 3.3642 3.3642 4.1500 4.1500 4.2920 4.2920 9.7259 9.7259 9.9601 9.9601 10.4125 10.4125 10.9259 10.9259 11.2092 11.2092 11.5954 11.5954 12.0012 12.0012 12.1880 12.1880 12.3604 12.3604 12.7719 12.7719 13.1988 13.1988 13.3405 13.3405 13.4432 13.4432 13.5004 13.5004 13.9512 13.9512 14.0809 14.0809 14.2371 14.2371 14.4976 14.4976 14.8459 14.8459 15.1285 15.1285 15.2075 15.2075 15.7064 15.7064 15.7691 15.7691 15.8114 15.8114 15.9568 15.9568 16.0988 16.0988 16.4303 16.4303 16.5786 16.5786 16.8739 16.8739 16.9514 16.9514 16.9933 16.9933 17.0690 17.0690 17.1040 17.1040 17.4859 17.4859 17.9384 17.9384 18.6536 18.6536 19.3995 19.3995 19.5813 19.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2453 ( 6103 PWs) bands (ev): -62.1905 -62.1905 -62.1786 -62.1786 -62.1786 -62.1786 -55.2636 -55.2636 -55.2622 -55.2622 -55.2615 -55.2615 -32.8259 -32.8258 -32.8226 -32.8223 -32.7898 -32.7898 -29.0236 -29.0233 -28.9971 -28.9969 -28.9259 -28.9258 -28.8706 -28.8704 -28.8622 -28.8621 -28.8482 -28.8480 -27.3172 -27.3170 -27.3138 -27.3134 -27.3076 -27.3073 -26.3443 -26.3439 -26.3366 -26.3362 -26.3292 -26.3290 -26.2080 -26.2079 -26.2042 -26.2037 -26.2012 -26.2012 3.5004 3.5011 4.2184 4.2191 4.3661 4.3666 9.8049 9.8053 10.0869 10.0948 10.4316 10.4323 10.8402 10.8462 11.2884 11.2966 11.5881 11.6036 11.8790 11.8845 12.0514 12.0723 12.1164 12.1213 12.7065 12.7163 13.0380 13.1326 13.2622 13.2891 13.4371 13.4437 13.4938 13.5411 13.8336 13.8530 14.0302 14.0405 14.2440 14.2915 14.4710 14.4819 14.6400 14.6430 14.9265 14.9934 15.4136 15.4238 15.7773 15.7892 15.8540 15.8648 15.9069 15.9253 15.9605 15.9615 16.1011 16.1251 16.4628 16.4779 16.5193 16.5353 16.7356 16.7637 16.8307 16.8524 17.0994 17.1005 17.1216 17.1262 17.2820 17.2926 17.6388 17.6658 17.7674 17.7813 18.4857 18.5127 18.7150 18.7188 19.1870 19.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9326 0.8199 0.1782 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4906 ( 6092 PWs) bands (ev): -62.1903 -62.1903 -62.1785 -62.1785 -62.1785 -62.1785 -55.2635 -55.2635 -55.2620 -55.2620 -55.2614 -55.2614 -32.8268 -32.8267 -32.8235 -32.8231 -32.7909 -32.7909 -29.0237 -29.0233 -28.9965 -28.9963 -28.9260 -28.9259 -28.8747 -28.8742 -28.8666 -28.8666 -28.8512 -28.8510 -27.3180 -27.3179 -27.3134 -27.3132 -27.3078 -27.3076 -26.3451 -26.3445 -26.3374 -26.3369 -26.3302 -26.3299 -26.2092 -26.2091 -26.2054 -26.2049 -26.2027 -26.2026 3.8534 3.8547 4.3682 4.3695 4.5448 4.5455 9.7478 9.7504 10.3363 10.3530 10.4100 10.4211 10.8476 10.8575 11.2167 11.2311 11.3209 11.3289 11.5922 11.6089 11.8079 11.8315 12.0283 12.0425 12.8701 12.8888 13.0559 13.1441 13.2342 13.3060 13.4369 13.4465 13.5799 13.6222 13.6675 13.7214 13.8776 13.9027 14.1574 14.1893 14.3968 14.4210 14.5788 14.6082 14.6510 14.6905 15.3069 15.3352 15.6272 15.6518 15.7501 15.7621 15.8622 15.8766 16.1941 16.2005 16.3260 16.3412 16.4008 16.4232 16.5439 16.5488 16.6121 16.6319 16.8442 16.8629 17.0086 17.0153 17.0881 17.0951 17.1525 17.1577 17.9629 17.9853 18.0316 18.0372 18.2395 18.2667 18.3947 18.4208 19.1740 19.2108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9961 0.0343 0.0241 0.0002 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 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.7359 ( 6099 PWs) bands (ev): -62.1902 -62.1902 -62.1784 -62.1784 -62.1783 -62.1783 -55.2634 -55.2634 -55.2619 -55.2619 -55.2613 -55.2613 -32.8274 -32.8274 -32.8241 -32.8239 -32.7918 -32.7918 -29.0237 -29.0235 -28.9960 -28.9959 -28.9260 -28.9260 -28.8778 -28.8776 -28.8702 -28.8702 -28.8535 -28.8535 -27.3185 -27.3185 -27.3131 -27.3131 -27.3079 -27.3079 -26.3455 -26.3452 -26.3379 -26.3377 -26.3310 -26.3309 -26.2100 -26.2099 -26.2061 -26.2060 -26.2039 -26.2038 4.2411 4.2426 4.4396 4.4412 4.7028 4.7031 9.5343 9.5361 9.9561 9.9596 10.3830 10.3934 10.9957 11.0009 11.1877 11.2009 11.3503 11.3585 11.5974 11.6020 11.7295 11.7341 11.9328 11.9529 13.2248 13.2315 13.3238 13.3556 13.3796 13.4888 13.5343 13.5435 13.6443 13.6647 13.6717 13.6913 13.8033 13.8213 14.1105 14.1224 14.3559 14.3686 14.5258 14.5581 14.7119 14.7399 14.7757 14.8313 15.0759 15.1060 15.1596 15.1992 15.8304 15.8329 16.2426 16.2432 16.3797 16.3813 16.4292 16.4383 16.7115 16.7141 16.7343 16.7445 16.7989 16.8099 16.8994 16.9133 16.9920 16.9931 17.0935 17.1007 18.0496 18.0621 18.1149 18.1197 18.3992 18.4356 18.7306 18.7345 19.0653 19.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9939 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6112 PWs) bands (ev): -62.1905 -62.1905 -62.1787 -62.1787 -62.1787 -62.1787 -55.2632 -55.2632 -55.2627 -55.2627 -55.2616 -55.2616 -32.8252 -32.8252 -32.8221 -32.8221 -32.7896 -32.7896 -29.0226 -29.0226 -28.9976 -28.9976 -28.9264 -28.9264 -28.8691 -28.8691 -28.8599 -28.8599 -28.8464 -28.8464 -27.3162 -27.3162 -27.3122 -27.3122 -27.3093 -27.3093 -26.3421 -26.3421 -26.3364 -26.3364 -26.3300 -26.3300 -26.2070 -26.2070 -26.2037 -26.2037 -26.2008 -26.2008 3.7427 3.7427 3.8565 3.8565 4.1694 4.1694 9.6469 9.6469 10.0211 10.0211 10.0648 10.0648 10.9904 10.9904 11.4192 11.4192 11.5848 11.5848 12.0195 12.0195 12.2707 12.2707 12.4202 12.4202 12.5232 12.5232 13.1630 13.1630 13.3172 13.3172 13.5601 13.5601 13.6311 13.6311 13.9234 13.9234 14.0354 14.0354 14.4275 14.4275 14.6399 14.6399 14.8405 14.8405 15.1970 15.1970 15.2637 15.2637 15.5273 15.5273 15.6043 15.6043 15.8737 15.8737 15.9774 15.9774 16.2830 16.2830 16.3738 16.3738 16.5244 16.5244 16.9305 16.9305 16.9661 16.9661 17.0801 17.0801 17.1278 17.1278 17.1754 17.1754 17.9588 17.9588 18.5931 18.5931 18.6168 18.6168 18.7668 18.7668 18.9634 18.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1301 0.1301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2453 ( 6098 PWs) bands (ev): -62.1904 -62.1904 -62.1787 -62.1787 -62.1786 -62.1786 -55.2632 -55.2632 -55.2626 -55.2626 -55.2615 -55.2615 -32.8256 -32.8255 -32.8226 -32.8223 -32.7901 -32.7901 -29.0229 -29.0225 -28.9972 -28.9970 -28.9266 -28.9265 -28.8707 -28.8705 -28.8622 -28.8622 -28.8478 -28.8477 -27.3168 -27.3164 -27.3124 -27.3121 -27.3094 -27.3090 -26.3428 -26.3420 -26.3369 -26.3368 -26.3305 -26.3302 -26.2075 -26.2075 -26.2047 -26.2039 -26.2015 -26.2013 3.8437 3.8454 3.9662 3.9667 4.2476 4.2493 9.6890 9.6912 10.0817 10.0825 10.1790 10.1797 10.9002 10.9031 11.4876 11.4952 11.5580 11.5792 11.9687 11.9697 11.9842 12.0106 12.2085 12.2096 12.5498 12.5566 13.0842 13.1719 13.2509 13.2569 13.4857 13.5456 13.6591 13.6728 13.8690 13.8970 13.9706 13.9812 14.3546 14.3732 14.5531 14.5542 14.6773 14.7057 14.8886 14.9491 15.4544 15.4734 15.6540 15.6552 15.7339 15.7417 15.9041 15.9143 15.9965 16.0399 16.2331 16.2661 16.3735 16.3822 16.5550 16.5552 16.8050 16.8263 16.8579 16.8866 17.0640 17.0840 17.2601 17.2646 17.3046 17.3225 18.0066 18.0588 18.3296 18.3426 18.3640 18.3682 18.6188 18.6372 19.0339 19.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0155 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4906 ( 6099 PWs) bands (ev): -62.1902 -62.1902 -62.1785 -62.1785 -62.1785 -62.1785 -55.2630 -55.2630 -55.2625 -55.2625 -55.2614 -55.2614 -32.8265 -32.8264 -32.8234 -32.8230 -32.7913 -32.7913 -29.0232 -29.0227 -28.9961 -28.9959 -28.9271 -28.9269 -28.8742 -28.8739 -28.8674 -28.8673 -28.8507 -28.8506 -27.3176 -27.3173 -27.3127 -27.3121 -27.3092 -27.3088 -26.3436 -26.3426 -26.3377 -26.3377 -26.3315 -26.3310 -26.2085 -26.2082 -26.2062 -26.2053 -26.2029 -26.2027 4.0906 4.0930 4.2390 4.2397 4.4367 4.4392 9.5659 9.5684 10.2599 10.2643 10.3095 10.3158 10.8695 10.8782 11.2675 11.2750 11.3130 11.3421 11.7814 11.7916 11.8510 11.8705 12.0213 12.0294 12.8114 12.8116 13.0846 13.1878 13.2744 13.3310 13.4694 13.4976 13.6008 13.6082 13.7902 13.8086 13.9391 13.9509 14.2422 14.2438 14.3625 14.3758 14.5467 14.5851 14.6835 14.7489 15.0712 15.0876 15.6887 15.7029 15.7079 15.7296 15.8479 15.8528 16.2310 16.2363 16.2950 16.3360 16.4517 16.4734 16.6279 16.6323 16.6854 16.6858 16.7556 16.7869 17.0225 17.0268 17.1328 17.1430 17.1911 17.2011 17.9963 18.0231 18.0426 18.0575 18.2929 18.3207 18.9797 18.9884 19.1361 19.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9689 0.8639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.7359 ( 6105 PWs) bands (ev): -62.1901 -62.1901 -62.1784 -62.1784 -62.1784 -62.1784 -55.2629 -55.2629 -55.2623 -55.2623 -55.2613 -55.2613 -32.8271 -32.8271 -32.8239 -32.8237 -32.7923 -32.7923 -29.0233 -29.0231 -28.9952 -28.9951 -28.9274 -28.9273 -28.8769 -28.8767 -28.8716 -28.8715 -28.8530 -28.8530 -27.3181 -27.3180 -27.3127 -27.3124 -27.3090 -27.3088 -26.3439 -26.3434 -26.3384 -26.3384 -26.3322 -26.3320 -26.2090 -26.2088 -26.2071 -26.2067 -26.2042 -26.2041 4.3128 4.3141 4.4927 4.4932 4.6039 4.6051 9.3486 9.3494 10.0386 10.0398 10.1906 10.1971 10.9403 10.9434 11.2237 11.2252 11.3055 11.3234 11.6909 11.7034 11.8988 11.9156 12.0016 12.0024 13.2148 13.2165 13.3358 13.3474 13.3740 13.4431 13.5272 13.5482 13.6058 13.6121 13.7627 13.7949 13.8292 13.8444 14.2444 14.2544 14.3156 14.3223 14.4681 14.4780 14.5689 14.6398 14.7059 14.7404 15.0945 15.1299 15.1382 15.1939 15.8058 15.8087 16.2792 16.2807 16.4589 16.4701 16.5168 16.5177 16.7289 16.7361 16.7875 16.8007 16.8225 16.8226 16.8665 16.8689 16.9519 16.9667 17.0003 17.0099 18.1422 18.1423 18.4272 18.4507 18.4522 18.4809 18.6368 18.6403 19.2804 19.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.8899 0.2072 0.1958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.4985 ev ! total energy = -1265.73830181 Ry Harris-Foulkes estimate = -1265.73830180 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -485.44564053 Ry hartree contribution = 300.25961141 Ry xc contribution = -190.82431106 Ry ewald contribution = -889.72728162 Ry smearing contrib. (-TS) = -0.00068001 Ry convergence has been achieved in 14 iterations Writing output data file CrAsRh.save init_run : 10.86s CPU 22.86s WALL ( 1 calls) electrons : 340.22s CPU 351.00s WALL ( 1 calls) Called by init_run: wfcinit : 6.28s CPU 7.32s WALL ( 1 calls) potinit : 0.64s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 289.39s CPU 297.62s WALL ( 14 calls) sum_band : 40.31s CPU 40.93s WALL ( 14 calls) v_of_rho : 0.48s CPU 1.18s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.46s CPU 0.84s WALL ( 15 calls) newd : 10.37s CPU 10.47s WALL ( 15 calls) mix_rho : 0.29s CPU 1.25s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.39s WALL ( 580 calls) cegterg : 282.23s CPU 290.39s WALL ( 280 calls) Called by sum_band: sum_band:bec : 4.76s CPU 4.86s WALL ( 280 calls) addusdens : 4.05s CPU 4.05s WALL ( 14 calls) Called by *egterg: h_psi : 114.94s CPU 117.02s WALL ( 1036 calls) s_psi : 17.43s CPU 17.52s WALL ( 1036 calls) g_psi : 0.18s CPU 0.18s WALL ( 736 calls) cdiaghg : 101.94s CPU 102.42s WALL ( 1016 calls) cegterg:over : 21.89s CPU 21.82s WALL ( 736 calls) cegterg:upda : 5.48s CPU 5.50s WALL ( 736 calls) cegterg:last : 3.49s CPU 3.49s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 83.35s CPU 84.19s WALL ( 1036 calls) h_psi:vnl : 31.36s CPU 32.53s WALL ( 1036 calls) add_vuspsi : 13.13s CPU 13.73s WALL ( 1036 calls) General routines calbec : 26.40s CPU 26.85s WALL ( 1316 calls) fft : 1.33s CPU 2.40s WALL ( 449 calls) ffts : 0.10s CPU 0.14s WALL ( 116 calls) fftw : 98.19s CPU 99.04s WALL ( 413972 calls) interpolate : 0.28s CPU 0.32s WALL ( 116 calls) Parallel routines fft_scatter : 62.19s CPU 63.24s WALL ( 414537 calls) PWSCF : 6m 2.13s CPU 6m51.66s WALL This run was terminated on: 12:14:30 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=