Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:27:59 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 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 56 50 13 1620 1326 193 Max 57 51 14 1625 1344 198 Sum 3643 3217 889 103909 85613 12573 bravais-lattice index = 14 lattice parameter (alat) = 12.0678 a.u. unit-cell volume = 886.1237 (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 = 80.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.067790 celldm(2)= 1.000000 celldm(3)= 0.582211 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 0.582211 ) 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 1.717590 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.2453700), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4907400), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7361100), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2453700), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4907400), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7361100), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2453700), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4907400), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7361100), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2453700), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4907400), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7361100), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2453700), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4907400), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7361100), 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: 103909 G-vectors FFT dimensions: ( 75, 75, 45) Smooth grid: 85613 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 334, 130) NL pseudopotentials 0.63 Mb ( 167, 246) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1625) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 334, 520) Each subspace H/S matrix 4.13 Mb ( 520, 520) Each matrix 0.98 Mb ( 246, 2, 130) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 107.99359, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 14.0 secs per-process dynamical memory: 83.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 38.0 secs total energy = -1241.99957230 Ry Harris-Foulkes estimate = -1256.93910291 Ry estimated scf accuracy < 17.27083204 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 75.4 secs total energy = -1241.51456168 Ry Harris-Foulkes estimate = -1305.40128793 Ry estimated scf accuracy < 249.04177656 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 111.0 secs total energy = -1254.13719683 Ry Harris-Foulkes estimate = -1255.49467369 Ry estimated scf accuracy < 9.72035593 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-03, avg # of iterations = 1.2 total cpu time spent up to now is 126.6 secs total energy = -1254.66917780 Ry Harris-Foulkes estimate = -1254.69197885 Ry estimated scf accuracy < 0.27934685 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 3.4 total cpu time spent up to now is 146.9 secs total energy = -1254.68831037 Ry Harris-Foulkes estimate = -1254.69706648 Ry estimated scf accuracy < 0.08807895 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 1.6 total cpu time spent up to now is 167.5 secs total energy = -1254.68570737 Ry Harris-Foulkes estimate = -1254.69257848 Ry estimated scf accuracy < 0.08713220 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 179.4 secs total energy = -1254.68016114 Ry Harris-Foulkes estimate = -1254.68780836 Ry estimated scf accuracy < 0.06145405 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 1.6 total cpu time spent up to now is 200.0 secs total energy = -1254.68351542 Ry Harris-Foulkes estimate = -1254.68374825 Ry estimated scf accuracy < 0.00147956 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 5.5 total cpu time spent up to now is 227.6 secs total energy = -1254.68360142 Ry Harris-Foulkes estimate = -1254.68389259 Ry estimated scf accuracy < 0.00182337 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.9 total cpu time spent up to now is 240.5 secs total energy = -1254.68370027 Ry Harris-Foulkes estimate = -1254.68372556 Ry estimated scf accuracy < 0.00014884 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.9 total cpu time spent up to now is 263.1 secs total energy = -1254.68371341 Ry Harris-Foulkes estimate = -1254.68371788 Ry estimated scf accuracy < 0.00001120 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.9 total cpu time spent up to now is 287.0 secs total energy = -1254.68371536 Ry Harris-Foulkes estimate = -1254.68371575 Ry estimated scf accuracy < 0.00000297 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 1.4 total cpu time spent up to now is 299.4 secs total energy = -1254.68371550 Ry Harris-Foulkes estimate = -1254.68371556 Ry estimated scf accuracy < 0.00000021 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.3 total cpu time spent up to now is 323.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10737 PWs) bands (ev): -62.1341 -62.1341 -62.1222 -62.1222 -62.1222 -62.1222 -54.7949 -54.7949 -54.7914 -54.7914 -54.7914 -54.7914 -32.7720 -32.7720 -32.7677 -32.7677 -32.7345 -32.7345 -28.9701 -28.9701 -28.9409 -28.9409 -28.8692 -28.8692 -28.8126 -28.8126 -28.8054 -28.8054 -28.7923 -28.7923 -26.8769 -26.8769 -26.8736 -26.8736 -26.8614 -26.8614 -25.9567 -25.9567 -25.9451 -25.9451 -25.9337 -25.9337 -25.8203 -25.8203 -25.8142 -25.8142 -25.8111 -25.8111 3.0249 3.0249 4.4172 4.4172 4.6508 4.6508 10.3698 10.3698 10.3769 10.3769 10.7377 10.7377 10.7919 10.7919 10.8364 10.8364 11.9969 11.9969 12.0363 12.0363 12.0596 12.0596 12.1586 12.1586 12.7669 12.7669 12.8669 12.8669 13.4253 13.4253 13.4613 13.4613 13.7289 13.7289 13.8067 13.8067 13.8763 13.8763 14.2456 14.2456 14.3037 14.3037 14.3490 14.3490 15.4765 15.4765 15.7112 15.7112 15.7744 15.7744 15.9576 15.9576 15.9762 15.9762 15.9854 15.9854 16.0458 16.0458 16.4030 16.4030 16.4660 16.4660 16.6195 16.6195 16.8933 16.8933 16.9035 16.9035 16.9582 16.9582 17.0956 17.0956 17.2470 17.2470 17.2944 17.2944 18.3544 18.3544 20.1069 20.1069 20.3614 20.3614 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 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2454 ( 10682 PWs) bands (ev): -62.1340 -62.1340 -62.1221 -62.1221 -62.1221 -62.1221 -54.7915 -54.7915 -54.7898 -54.7898 -54.7898 -54.7898 -32.7723 -32.7723 -32.7685 -32.7679 -32.7348 -32.7348 -28.9699 -28.9699 -28.9412 -28.9412 -28.8690 -28.8685 -28.8155 -28.8139 -28.8066 -28.8066 -28.7937 -28.7937 -26.8771 -26.8771 -26.8733 -26.8728 -26.8614 -26.8614 -25.9568 -25.9568 -25.9450 -25.9450 -25.9340 -25.9337 -25.8206 -25.8206 -25.8145 -25.8141 -25.8115 -25.8115 3.1851 3.1851 4.4624 4.4624 4.6968 4.6968 10.5163 10.5163 10.5173 10.5197 10.6935 10.6935 10.8662 10.8662 10.9214 10.9274 11.7673 11.7673 11.9539 11.9539 11.9932 12.0063 12.0128 12.0128 12.7832 12.7832 12.8582 12.8809 13.1127 13.1712 13.1712 13.2177 13.5289 13.5289 13.7316 13.7316 13.8437 13.8781 14.0814 14.0814 14.5861 14.6341 14.6341 14.6545 15.6568 15.6568 15.7117 15.7349 15.7516 15.7516 15.7638 15.7638 15.9567 15.9567 16.0471 16.0562 16.0562 16.0619 16.4059 16.4059 16.4407 16.4580 16.8153 16.8153 16.8587 16.8587 16.8802 16.9103 16.9495 16.9495 17.2165 17.2165 17.3135 17.3135 17.3411 17.3646 18.0271 18.0271 19.2581 19.2581 20.2443 20.2443 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 0.9998 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4907 ( 10730 PWs) bands (ev): -62.1339 -62.1339 -62.1220 -62.1220 -62.1220 -62.1220 -54.7927 -54.7927 -54.7914 -54.7914 -54.7914 -54.7914 -32.7732 -32.7732 -32.7697 -32.7691 -32.7356 -32.7356 -28.9696 -28.9696 -28.9420 -28.9420 -28.8683 -28.8676 -28.8206 -28.8185 -28.8095 -28.8095 -28.7972 -28.7972 -26.8784 -26.8784 -26.8729 -26.8723 -26.8627 -26.8627 -25.9580 -25.9580 -25.9459 -25.9459 -25.9357 -25.9350 -25.8226 -25.8226 -25.8160 -25.8153 -25.8131 -25.8131 3.6122 3.6122 4.5399 4.5399 4.8053 4.8053 10.3688 10.3688 10.8344 10.8344 10.8510 10.8513 10.8701 10.8701 11.1132 11.1132 11.1588 11.1678 11.6509 11.6509 11.8349 11.8349 11.8767 11.9021 12.8377 12.8377 12.9009 12.9307 13.0857 13.1045 13.1045 13.2082 13.3876 13.3876 13.6371 13.6371 13.7494 13.8015 14.0783 14.0783 14.8839 14.8894 14.8953 14.8953 15.2271 15.2271 15.6559 15.6559 15.6649 15.7465 15.7882 15.7882 15.8988 15.8988 16.1523 16.1664 16.1664 16.1861 16.4146 16.4146 16.4882 16.4935 16.5124 16.5124 16.7159 16.7360 16.7360 16.7524 17.3364 17.3364 17.4327 17.4327 17.4432 17.4806 17.5730 17.5730 17.8297 17.8297 18.3914 18.3914 19.7670 19.7670 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 0.9948 0.9923 0.9699 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7361 ( 10718 PWs) bands (ev): -62.1337 -62.1337 -62.1219 -62.1219 -62.1219 -62.1219 -54.7912 -54.7912 -54.7912 -54.7912 -54.7911 -54.7911 -32.7739 -32.7739 -32.7704 -32.7701 -32.7363 -32.7363 -28.9694 -28.9694 -28.9426 -28.9426 -28.8676 -28.8673 -28.8238 -28.8228 -28.8118 -28.8118 -28.7998 -28.7998 -26.8793 -26.8793 -26.8721 -26.8718 -26.8633 -26.8633 -25.9587 -25.9587 -25.9463 -25.9463 -25.9363 -25.9362 -25.8237 -25.8237 -25.8166 -25.8164 -25.8142 -25.8142 4.1255 4.1255 4.4882 4.4882 4.8984 4.8984 9.9636 9.9636 10.1773 10.1773 11.1419 11.1444 11.1557 11.1557 11.2180 11.2180 11.2308 11.2332 11.3699 11.3699 11.7175 11.7175 11.7932 11.8044 12.8846 12.8846 13.0117 13.0225 13.3921 13.3921 13.5056 13.5072 13.5072 13.5253 13.8330 13.8439 13.8439 13.9265 14.3245 14.3245 14.7935 14.7935 14.8408 14.8742 14.9600 14.9600 15.0466 15.0466 15.2971 15.3024 15.3024 15.3274 15.8542 15.8542 16.3048 16.3048 16.3090 16.3124 16.4108 16.4108 16.5212 16.5319 16.5331 16.5331 16.6289 16.6593 16.7083 16.7083 17.5083 17.5083 17.5359 17.5619 17.6129 17.6129 17.8587 17.8587 17.9595 17.9595 18.0857 18.0857 19.2006 19.2007 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 0.9439 0.8849 0.8751 0.8751 0.0061 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 k = 0.0000 0.2309-0.0000 ( 10678 PWs) bands (ev): -62.1341 -62.1341 -62.1222 -62.1222 -62.1222 -62.1222 -54.7917 -54.7917 -54.7902 -54.7902 -54.7891 -54.7891 -32.7716 -32.7716 -32.7677 -32.7677 -32.7348 -32.7348 -28.9692 -28.9691 -28.9412 -28.9412 -28.8698 -28.8698 -28.8129 -28.8129 -28.8051 -28.8051 -28.7919 -28.7919 -26.8760 -26.8758 -26.8729 -26.8727 -26.8622 -26.8622 -25.9550 -25.9549 -25.9449 -25.9447 -25.9346 -25.9346 -25.8194 -25.8194 -25.8140 -25.8140 -25.8112 -25.8111 3.1692 3.1696 4.3405 4.3469 4.5423 4.5485 10.0159 10.0359 10.1736 10.1922 10.7287 10.7625 10.8941 10.8964 10.9292 10.9693 11.8095 11.8098 12.0073 12.0171 12.1762 12.1820 12.3232 12.3415 12.9267 12.9581 13.1408 13.1671 13.2334 13.3033 13.3313 13.3836 13.6584 13.7089 13.8615 13.8855 14.0022 14.0130 14.2369 14.2438 14.3571 14.3784 14.6532 14.6561 15.2942 15.2984 15.5971 15.6003 15.6916 15.7243 15.7551 15.7737 15.9416 15.9440 16.0306 16.0361 16.2285 16.2424 16.3251 16.3308 16.5906 16.5914 16.8062 16.8227 16.8999 16.9141 16.9554 16.9645 17.0060 17.0373 17.2120 17.2300 17.2966 17.3151 17.4880 17.4971 18.6759 18.6840 19.9239 20.0110 20.0171 20.0814 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 0.0928 0.0880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2454 ( 10684 PWs) bands (ev): -62.1340 -62.1340 -62.1222 -62.1222 -62.1222 -62.1222 -54.7918 -54.7918 -54.7900 -54.7900 -54.7896 -54.7896 -32.7720 -32.7720 -32.7684 -32.7679 -32.7352 -32.7352 -28.9692 -28.9690 -28.9413 -28.9412 -28.8697 -28.8695 -28.8154 -28.8144 -28.8067 -28.8067 -28.7934 -28.7933 -26.8765 -26.8763 -26.8729 -26.8724 -26.8627 -26.8625 -25.9555 -25.9554 -25.9452 -25.9450 -25.9353 -25.9351 -25.8202 -25.8201 -25.8148 -25.8143 -25.8120 -25.8118 3.3215 3.3220 4.3952 4.4006 4.5982 4.6033 10.1448 10.1649 10.3111 10.3320 10.6848 10.6891 10.8691 10.8963 11.0415 11.0769 11.7270 11.7332 11.9365 11.9597 12.0193 12.0397 12.1460 12.1711 12.8716 12.9545 13.0068 13.0482 13.1017 13.1414 13.2859 13.3501 13.4494 13.4882 13.8035 13.8473 13.8991 13.9803 14.3762 14.4315 14.4681 14.4900 14.5341 14.5773 15.2774 15.3024 15.5706 15.5765 15.7563 15.7769 15.8686 15.9019 15.9740 15.9923 16.0770 16.1012 16.1378 16.1456 16.4118 16.4266 16.5483 16.5689 16.7543 16.7671 16.8821 16.8999 17.0397 17.0468 17.1044 17.1149 17.2832 17.2942 17.3815 17.4062 17.4503 17.4784 18.3174 18.3325 19.0958 19.0974 19.7491 19.7866 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 0.6970 0.3353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4907 ( 10711 PWs) bands (ev): -62.1338 -62.1338 -62.1220 -62.1220 -62.1220 -62.1220 -54.7921 -54.7921 -54.7914 -54.7914 -54.7903 -54.7903 -32.7729 -32.7728 -32.7695 -32.7689 -32.7362 -32.7361 -28.9690 -28.9688 -28.9416 -28.9415 -28.8694 -28.8690 -28.8200 -28.8186 -28.8102 -28.8102 -28.7966 -28.7965 -26.8776 -26.8774 -26.8726 -26.8720 -26.8636 -26.8635 -25.9566 -25.9564 -25.9460 -25.9458 -25.9366 -25.9364 -25.8219 -25.8218 -25.8160 -25.8156 -25.8135 -25.8134 3.7243 3.7249 4.5010 4.5036 4.7313 4.7334 10.1319 10.1374 10.5740 10.5765 10.6906 10.7053 10.8563 10.8679 11.1620 11.1692 11.2886 11.3113 11.6165 11.6420 11.8695 11.8936 11.9739 12.0197 12.9369 13.0097 13.0508 13.0907 13.1556 13.1867 13.2823 13.3351 13.3690 13.4253 13.6758 13.7434 13.7838 13.8751 14.2888 14.3327 14.5225 14.5718 14.7140 14.7496 14.9450 14.9757 15.5789 15.5924 15.6379 15.6712 15.7607 15.7923 15.9224 15.9438 16.2139 16.2259 16.2791 16.2904 16.4443 16.4681 16.5277 16.5530 16.6245 16.6344 16.8301 16.8441 16.9214 16.9462 17.1438 17.1544 17.3613 17.3783 17.6889 17.7371 17.8234 17.8785 18.0750 18.0835 18.3538 18.3591 19.5873 19.6079 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 0.9998 0.9988 0.9124 0.6189 0.0084 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7361 ( 10729 PWs) bands (ev): -62.1337 -62.1337 -62.1219 -62.1219 -62.1219 -62.1219 -54.7925 -54.7925 -54.7915 -54.7915 -54.7910 -54.7910 -32.7736 -32.7735 -32.7702 -32.7699 -32.7369 -32.7369 -28.9689 -28.9688 -28.9417 -28.9417 -28.8690 -28.8688 -28.8232 -28.8225 -28.8131 -28.8130 -28.7991 -28.7990 -26.8785 -26.8784 -26.8722 -26.8719 -26.8642 -26.8642 -25.9575 -25.9574 -25.9465 -25.9465 -25.9376 -25.9376 -25.8231 -25.8230 -25.8170 -25.8168 -25.8147 -25.8146 4.1986 4.1992 4.4914 4.4919 4.8464 4.8466 9.8948 9.8977 10.0011 10.0032 10.7608 10.7714 11.0628 11.0762 11.2778 11.2812 11.3643 11.3835 11.5949 11.6254 11.6567 11.6641 11.8062 11.8405 13.1317 13.1901 13.2565 13.2999 13.3585 13.4205 13.4442 13.5212 13.5901 13.6527 13.7481 13.7965 13.8101 13.8568 14.3773 14.3995 14.5111 14.5740 14.6901 14.7731 14.8412 14.8875 14.9820 15.0005 15.1186 15.1554 15.2168 15.2520 15.8969 15.9070 16.2521 16.2640 16.3337 16.3418 16.4449 16.4517 16.6504 16.6607 16.7041 16.7154 16.7452 16.7907 16.8428 16.8842 17.2436 17.2457 17.3594 17.3773 17.8899 17.9140 18.0208 18.0365 18.1428 18.1667 18.4370 18.4574 19.2232 19.2419 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 0.9998 0.9996 0.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 10684 PWs) bands (ev): -62.1340 -62.1340 -62.1223 -62.1223 -62.1222 -62.1222 -54.7917 -54.7917 -54.7907 -54.7907 -54.7895 -54.7895 -32.7711 -32.7711 -32.7677 -32.7677 -32.7353 -32.7353 -28.9677 -28.9677 -28.9418 -28.9418 -28.8710 -28.8710 -28.8135 -28.8135 -28.8048 -28.8048 -28.7913 -28.7913 -26.8750 -26.8748 -26.8711 -26.8709 -26.8651 -26.8651 -25.9525 -25.9523 -25.9449 -25.9446 -25.9372 -25.9371 -25.8186 -25.8186 -25.8149 -25.8146 -25.8117 -25.8114 3.5512 3.5548 4.0362 4.0478 4.3969 4.4053 9.6939 9.7008 10.1005 10.1037 10.3787 10.3975 11.0115 11.0118 11.2751 11.2985 11.7365 11.7521 11.8930 11.8960 12.2459 12.2540 12.5218 12.5319 12.7807 12.8135 13.0770 13.0808 13.1885 13.2171 13.7392 13.7473 13.8795 13.9003 13.9388 14.0288 14.0857 14.1074 14.3431 14.3618 14.6396 14.6473 14.6979 14.7127 15.1171 15.1183 15.4041 15.4074 15.6684 15.6951 15.7349 15.7394 15.8479 15.8565 16.0524 16.0561 16.2445 16.2889 16.4850 16.4874 16.6338 16.6559 16.9768 16.9790 17.0121 17.0333 17.0901 17.1024 17.1402 17.1728 17.1998 17.2034 17.5393 17.5591 18.2724 18.2797 18.6555 18.7315 19.0577 19.1523 19.3331 19.3369 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 0.9959 0.9951 0.0043 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2454 ( 10708 PWs) bands (ev): -62.1339 -62.1339 -62.1222 -62.1222 -62.1222 -62.1222 -54.7923 -54.7923 -54.7912 -54.7912 -54.7906 -54.7906 -32.7715 -32.7714 -32.7683 -32.7680 -32.7358 -32.7358 -28.9679 -28.9675 -28.9416 -28.9414 -28.8711 -28.8710 -28.8152 -28.8151 -28.8069 -28.8069 -28.7928 -28.7926 -26.8757 -26.8751 -26.8713 -26.8710 -26.8656 -26.8652 -25.9531 -25.9526 -25.9455 -25.9452 -25.9380 -25.9376 -25.8195 -25.8193 -25.8157 -25.8152 -25.8126 -25.8122 3.6790 3.6827 4.1282 4.1392 4.4583 4.4663 9.8035 9.8125 10.1771 10.1824 10.4164 10.4246 10.9004 10.9054 11.4227 11.4394 11.7365 11.7377 11.7695 11.7961 12.0284 12.0535 12.3049 12.3151 12.7571 12.7721 13.0261 13.0996 13.1606 13.1750 13.6816 13.7084 13.7701 13.8361 13.8765 13.9483 14.0306 14.0926 14.3112 14.3648 14.4616 14.5418 14.6266 14.6766 15.0036 15.0352 15.5148 15.5375 15.7115 15.7166 15.7373 15.7851 15.9798 16.0032 16.0924 16.1272 16.2435 16.2897 16.4995 16.5150 16.6432 16.6697 16.7926 16.8168 16.8813 16.9203 17.0604 17.0749 17.3764 17.3958 17.4458 17.4716 17.7766 17.8170 17.9236 17.9481 18.5148 18.5531 18.6791 18.6831 19.2325 19.2590 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 0.9881 0.9636 0.0021 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4907 ( 10716 PWs) bands (ev): -62.1338 -62.1338 -62.1221 -62.1221 -62.1220 -62.1220 -54.7922 -54.7922 -54.7913 -54.7913 -54.7908 -54.7908 -32.7724 -32.7722 -32.7692 -32.7688 -32.7370 -32.7369 -28.9682 -28.9676 -28.9409 -28.9406 -28.8713 -28.8712 -28.8189 -28.8188 -28.8115 -28.8114 -28.7958 -28.7955 -26.8765 -26.8760 -26.8715 -26.8712 -26.8660 -26.8654 -25.9541 -25.9535 -25.9463 -25.9462 -25.9391 -25.9386 -25.8209 -25.8205 -25.8170 -25.8166 -25.8141 -25.8138 4.0048 4.0084 4.3464 4.3548 4.6019 4.6078 9.7484 9.7544 10.4189 10.4321 10.5078 10.5215 10.7443 10.7500 11.2666 11.2953 11.4437 11.4832 11.6957 11.7198 11.9170 11.9427 12.0407 12.0699 12.9643 12.9812 13.0988 13.1710 13.3077 13.3290 13.4849 13.5020 13.5650 13.6432 13.8403 13.8769 14.0305 14.0486 14.1525 14.1812 14.4011 14.4573 14.6062 14.6258 14.7630 14.7978 15.2561 15.2625 15.6948 15.7106 15.7398 15.7880 15.9424 15.9513 16.3047 16.3154 16.3212 16.3550 16.5493 16.5736 16.6359 16.6562 16.7368 16.7471 16.8325 16.8557 17.0375 17.0572 17.1752 17.1982 17.3135 17.3370 18.0486 18.0858 18.1930 18.2108 18.2974 18.3306 18.6643 18.7149 19.1075 19.1208 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 0.6811 0.2630 0.0037 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.7361 ( 10714 PWs) bands (ev): -62.1336 -62.1336 -62.1219 -62.1219 -62.1219 -62.1219 -54.7916 -54.7916 -54.7912 -54.7912 -54.7909 -54.7909 -32.7731 -32.7730 -32.7697 -32.7695 -32.7379 -32.7379 -28.9681 -28.9679 -28.9403 -28.9401 -28.8714 -28.8713 -28.8218 -28.8217 -28.8152 -28.8151 -28.7980 -28.7979 -26.8771 -26.8768 -26.8717 -26.8714 -26.8660 -26.8657 -25.9546 -25.9544 -25.9470 -25.9468 -25.9400 -25.9397 -25.8214 -25.8213 -25.8180 -25.8177 -25.8153 -25.8152 4.3425 4.3449 4.5096 4.5109 4.7277 4.7287 9.5396 9.5417 10.0567 10.0593 10.4173 10.4264 10.8554 10.8606 11.3434 11.3529 11.5192 11.5487 11.6728 11.6783 11.8138 11.8375 12.0408 12.0652 13.3066 13.3200 13.3365 13.3795 13.4207 13.4536 13.4648 13.5099 13.6378 13.6723 13.7117 13.7783 14.0133 14.0997 14.1643 14.1739 14.3764 14.4375 14.4979 14.6040 14.7367 14.7476 14.7785 14.8109 15.1251 15.1671 15.2114 15.2789 15.9051 15.9119 16.2553 16.2617 16.4651 16.4761 16.5799 16.5844 16.7622 16.7746 16.8108 16.8455 16.8664 16.8938 16.9658 16.9842 17.0446 17.0675 17.1175 17.1339 18.1569 18.1739 18.3128 18.3464 18.4439 18.5136 19.0748 19.0897 19.2727 19.2875 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 0.9990 0.9978 0.1832 0.1392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10695 PWs) bands (ev): -62.1340 -62.1340 -62.1223 -62.1223 -62.1223 -62.1223 -54.7918 -54.7918 -54.7910 -54.7910 -54.7901 -54.7901 -32.7712 -32.7712 -32.7677 -32.7677 -32.7352 -32.7352 -28.9680 -28.9680 -28.9417 -28.9417 -28.8708 -28.8708 -28.8134 -28.8134 -28.8049 -28.8049 -28.7914 -28.7914 -26.8751 -26.8751 -26.8717 -26.8717 -26.8644 -26.8644 -25.9530 -25.9530 -25.9448 -25.9448 -25.9367 -25.9367 -25.8189 -25.8189 -25.8146 -25.8146 -25.8116 -25.8116 3.4338 3.4338 4.2147 4.2147 4.3582 4.3582 9.7943 9.7943 10.0313 10.0313 10.4725 10.4725 10.9877 10.9877 11.2662 11.2662 11.6545 11.6545 12.0615 12.0615 12.2317 12.2317 12.4230 12.4230 12.8237 12.8237 13.2565 13.2565 13.3982 13.3982 13.5008 13.5008 13.5463 13.5463 14.0073 14.0073 14.1377 14.1377 14.2940 14.2940 14.5539 14.5539 14.8871 14.8871 15.1676 15.1676 15.2516 15.2516 15.7543 15.7543 15.8173 15.8173 15.8588 15.8588 16.0085 16.0085 16.1545 16.1545 16.4863 16.4863 16.6440 16.6440 16.9433 16.9433 17.0214 17.0214 17.0662 17.0662 17.1433 17.1433 17.1804 17.1804 17.5609 17.5609 18.0315 18.0315 18.7450 18.7450 19.4871 19.4871 19.6997 19.6997 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 0.9954 0.9954 0.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2454 ( 10707 PWs) bands (ev): -62.1339 -62.1339 -62.1222 -62.1222 -62.1222 -62.1222 -54.7923 -54.7923 -54.7916 -54.7916 -54.7901 -54.7901 -32.7716 -32.7715 -32.7683 -32.7680 -32.7357 -32.7357 -28.9681 -28.9678 -28.9415 -28.9414 -28.8708 -28.8708 -28.8152 -28.8150 -28.8069 -28.8068 -28.7929 -28.7927 -26.8755 -26.8754 -26.8718 -26.8715 -26.8649 -26.8646 -25.9536 -25.9532 -25.9455 -25.9451 -25.9374 -25.9372 -25.8197 -25.8195 -25.8155 -25.8150 -25.8123 -25.8123 3.5697 3.5704 4.2831 4.2838 4.4308 4.4312 9.8733 9.8739 10.1572 10.1653 10.4929 10.4934 10.9034 10.9097 11.3456 11.3536 11.6484 11.6639 11.9327 11.9388 12.1088 12.1294 12.1755 12.1804 12.7640 12.7730 13.0934 13.1882 13.3142 13.3406 13.4873 13.4945 13.5479 13.5948 13.8888 13.9080 14.0853 14.0957 14.2988 14.3466 14.5204 14.5298 14.6855 14.6868 14.9754 15.0436 15.4554 15.4657 15.8275 15.8396 15.9034 15.9152 15.9564 15.9744 16.0109 16.0115 16.1513 16.1764 16.5234 16.5378 16.5807 16.5966 16.8004 16.8282 16.8978 16.9192 17.1743 17.1779 17.1979 17.2015 17.3624 17.3717 17.7270 17.7545 17.8480 17.8618 18.5718 18.5973 18.8230 18.8264 19.2767 19.3065 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 0.9345 0.8321 0.1751 0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4907 ( 10711 PWs) bands (ev): -62.1338 -62.1338 -62.1221 -62.1221 -62.1220 -62.1220 -54.7919 -54.7919 -54.7911 -54.7911 -54.7908 -54.7908 -32.7725 -32.7724 -32.7692 -32.7688 -32.7368 -32.7368 -28.9682 -28.9679 -28.9410 -28.9408 -28.8708 -28.8708 -28.8191 -28.8188 -28.8112 -28.8112 -28.7959 -28.7957 -26.8765 -26.8764 -26.8717 -26.8715 -26.8653 -26.8651 -25.9546 -25.9541 -25.9464 -25.9459 -25.9385 -25.9383 -25.8210 -25.8208 -25.8167 -25.8162 -25.8140 -25.8139 3.9218 3.9231 4.4329 4.4342 4.6055 4.6062 9.8120 9.8147 10.4051 10.4221 10.4807 10.4919 10.9146 10.9243 11.2783 11.2928 11.3857 11.3935 11.6470 11.6641 11.8665 11.8901 12.0884 12.1023 12.9272 12.9455 13.1103 13.1988 13.2862 13.3567 13.4862 13.4953 13.6337 13.6751 13.7207 13.7758 13.9287 13.9543 14.2060 14.2371 14.4467 14.4706 14.6278 14.6516 14.6968 14.7421 15.3559 15.3847 15.6791 15.7038 15.7980 15.8111 15.9124 15.9269 16.2484 16.2544 16.3826 16.3976 16.4577 16.4799 16.6062 16.6117 16.6762 16.6942 16.9129 16.9322 17.0842 17.0891 17.1608 17.1695 17.2292 17.2349 18.0546 18.0771 18.1250 18.1311 18.3329 18.3598 18.4888 18.5137 19.2736 19.3099 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 0.9994 0.9971 0.0315 0.0213 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 0.7361 ( 10722 PWs) bands (ev): -62.1336 -62.1336 -62.1219 -62.1219 -62.1219 -62.1219 -54.7925 -54.7925 -54.7911 -54.7911 -54.7910 -54.7910 -32.7731 -32.7731 -32.7698 -32.7696 -32.7377 -32.7377 -28.9682 -28.9681 -28.9405 -28.9405 -28.8709 -28.8709 -28.8222 -28.8219 -28.8147 -28.8147 -28.7982 -28.7982 -26.8774 -26.8773 -26.8717 -26.8716 -26.8655 -26.8655 -25.9553 -25.9550 -25.9469 -25.9468 -25.9395 -25.9394 -25.8218 -25.8217 -25.8176 -25.8175 -25.8154 -25.8152 4.3081 4.3097 4.5047 4.5063 4.7594 4.7597 9.5954 9.5971 10.0339 10.0373 10.4570 10.4677 11.0633 11.0684 11.2519 11.2651 11.4125 11.4203 11.6590 11.6638 11.7824 11.7870 11.9961 12.0159 13.2802 13.2877 13.3767 13.4084 13.4319 13.5421 13.5852 13.5979 13.6923 13.7214 13.7270 13.7415 13.8535 13.8725 14.1560 14.1678 14.4085 14.4231 14.5754 14.6077 14.7598 14.7849 14.8210 14.8754 15.1302 15.1601 15.2089 15.2485 15.8806 15.8833 16.2952 16.2957 16.4355 16.4371 16.4881 16.4968 16.7779 16.7780 16.8015 16.8108 16.8649 16.8770 16.9713 16.9842 17.0614 17.0637 17.1666 17.1737 18.1401 18.1534 18.2123 18.2180 18.4922 18.5275 18.8329 18.8371 19.1722 19.1754 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 0.9999 0.9999 0.9948 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10665 PWs) bands (ev): -62.1340 -62.1340 -62.1223 -62.1223 -62.1223 -62.1223 -54.7904 -54.7904 -54.7897 -54.7897 -54.7897 -54.7897 -32.7709 -32.7709 -32.7677 -32.7677 -32.7355 -32.7355 -28.9672 -28.9672 -28.9420 -28.9420 -28.8714 -28.8714 -28.8137 -28.8137 -28.8047 -28.8047 -28.7911 -28.7911 -26.8744 -26.8744 -26.8698 -26.8698 -26.8664 -26.8664 -25.9511 -25.9511 -25.9449 -25.9449 -25.9380 -25.9380 -25.8182 -25.8182 -25.8147 -25.8147 -25.8117 -25.8117 3.8112 3.8112 3.9238 3.9238 4.2354 4.2354 9.7155 9.7155 10.0869 10.0869 10.1287 10.1287 11.0540 11.0540 11.4763 11.4763 11.6420 11.6420 12.0776 12.0776 12.3190 12.3190 12.4815 12.4815 12.5752 12.5752 13.2198 13.2198 13.3691 13.3691 13.6145 13.6145 13.6809 13.6809 13.9784 13.9784 14.0886 14.0886 14.4853 14.4853 14.6996 14.6996 14.8846 14.8846 15.2417 15.2417 15.3069 15.3069 15.5735 15.5735 15.6496 15.6496 15.9260 15.9260 16.0279 16.0279 16.3419 16.3419 16.4369 16.4369 16.5854 16.5854 17.0029 17.0029 17.0386 17.0386 17.1570 17.1570 17.2049 17.2049 17.2570 17.2570 18.0326 18.0326 18.6837 18.6837 18.7159 18.7159 18.8551 18.8551 19.0715 19.0715 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 0.1307 0.1307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2454 ( 10717 PWs) bands (ev): -62.1339 -62.1339 -62.1222 -62.1222 -62.1222 -62.1222 -54.7927 -54.7927 -54.7921 -54.7921 -54.7903 -54.7903 -32.7713 -32.7712 -32.7683 -32.7680 -32.7360 -32.7360 -28.9674 -28.9671 -28.9416 -28.9415 -28.8716 -28.8715 -28.8153 -28.8151 -28.8070 -28.8069 -28.7925 -28.7924 -26.8751 -26.8748 -26.8704 -26.8701 -26.8670 -26.8667 -25.9521 -25.9514 -25.9456 -25.9456 -25.9390 -25.9386 -25.8192 -25.8191 -25.8161 -25.8154 -25.8127 -25.8124 3.9118 3.9135 4.0327 4.0333 4.3126 4.3144 9.7568 9.7592 10.1482 10.1490 10.2435 10.2443 10.9645 10.9675 11.5459 11.5533 11.6163 11.6376 12.0240 12.0250 12.0400 12.0658 12.2633 12.2644 12.6116 12.6182 13.1354 13.2225 13.3042 13.3108 13.5346 13.5953 13.7114 13.7255 13.9196 13.9486 14.0233 14.0336 14.4035 14.4221 14.6077 14.6087 14.7290 14.7569 14.9337 14.9944 15.5001 15.5194 15.6998 15.7011 15.7805 15.7888 15.9503 15.9604 16.0475 16.0910 16.2867 16.3199 16.4309 16.4397 16.6152 16.6169 16.8720 16.8936 16.9249 16.9537 17.1389 17.1596 17.3369 17.3406 17.3854 17.4032 18.0988 18.1511 18.4265 18.4307 18.4467 18.4591 18.7091 18.7262 19.1294 19.1354 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 0.0165 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4907 ( 10716 PWs) bands (ev): -62.1337 -62.1337 -62.1221 -62.1221 -62.1220 -62.1220 -54.7923 -54.7923 -54.7917 -54.7917 -54.7905 -54.7905 -32.7722 -32.7721 -32.7691 -32.7687 -32.7372 -32.7372 -28.9677 -28.9673 -28.9407 -28.9405 -28.8720 -28.8718 -28.8188 -28.8185 -28.8119 -28.8119 -28.7955 -28.7953 -26.8761 -26.8758 -26.8707 -26.8702 -26.8670 -26.8667 -25.9530 -25.9521 -25.9467 -25.9466 -25.9399 -25.9396 -25.8202 -25.8200 -25.8177 -25.8168 -25.8142 -25.8140 4.1580 4.1605 4.3036 4.3044 4.4992 4.5017 9.6307 9.6333 10.3281 10.3328 10.3790 10.3853 10.9362 10.9450 11.3300 11.3381 11.3799 11.4087 11.8371 11.8476 11.9108 11.9291 12.0750 12.0832 12.8716 12.8719 13.1351 13.2383 13.3266 13.3808 13.5252 13.5490 13.6504 13.6607 13.8431 13.8609 13.9884 14.0011 14.2836 14.2877 14.4072 14.4199 14.5974 14.6389 14.7319 14.7979 15.1269 15.1429 15.7380 15.7539 15.7588 15.7792 15.8966 15.9011 16.2866 16.2913 16.3496 16.3895 16.5119 16.5331 16.6904 16.6964 16.7485 16.7490 16.8216 16.8514 17.0937 17.0984 17.2077 17.2171 17.2673 17.2767 18.0910 18.1186 18.1365 18.1532 18.3883 18.4158 19.0784 19.0863 19.2326 19.2361 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 0.9708 0.8753 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 0.0000 k = 0.2000 0.5774 0.7361 ( 10710 PWs) bands (ev): -62.1336 -62.1336 -62.1219 -62.1219 -62.1219 -62.1219 -54.7918 -54.7918 -54.7912 -54.7912 -54.7906 -54.7906 -32.7728 -32.7728 -32.7696 -32.7694 -32.7382 -32.7382 -28.9678 -28.9676 -28.9398 -28.9397 -28.8722 -28.8721 -28.8214 -28.8213 -28.8159 -28.8159 -28.7977 -28.7977 -26.8768 -26.8767 -26.8708 -26.8705 -26.8669 -26.8667 -25.9534 -25.9530 -25.9475 -25.9474 -25.9406 -25.9405 -25.8206 -25.8204 -25.8186 -25.8183 -25.8155 -25.8154 4.3799 4.3812 4.5551 4.5555 4.6633 4.6644 9.4109 9.4117 10.1165 10.1178 10.2657 10.2724 11.0084 11.0115 11.2835 11.2848 11.3717 11.3894 11.7522 11.7647 11.9622 11.9783 12.0522 12.0529 13.2764 13.2764 13.3866 13.3982 13.4279 13.4972 13.5815 13.6047 13.6572 13.6673 13.8089 13.8439 13.8810 13.8941 14.2923 14.3036 14.3561 14.3620 14.5184 14.5223 14.6143 14.6871 14.7565 14.7924 15.1501 15.1819 15.1931 15.2453 15.8555 15.8582 16.3354 16.3366 16.5160 16.5265 16.5766 16.5774 16.7966 16.8048 16.8548 16.8699 16.8889 16.8901 16.9321 16.9358 17.0232 17.0383 17.0725 17.0826 18.2384 18.2386 18.5261 18.5491 18.5519 18.5809 18.7366 18.7390 19.3916 19.3939 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 0.9611 0.9192 0.2234 0.2130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.5596 ev ! total energy = -1254.68371554 Ry Harris-Foulkes estimate = -1254.68371554 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -477.24882982 Ry hartree contribution = 295.49960636 Ry xc contribution = -183.39056401 Ry ewald contribution = -889.54326336 Ry smearing contrib. (-TS) = -0.00066471 Ry convergence has been achieved in 14 iterations Writing output data file CrAsRh.save init_run : 10.86s CPU 12.63s WALL ( 1 calls) electrons : 293.51s CPU 309.43s WALL ( 1 calls) Called by init_run: wfcinit : 9.90s CPU 11.22s WALL ( 1 calls) potinit : 0.09s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 252.89s CPU 265.20s WALL ( 14 calls) sum_band : 38.64s CPU 40.90s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.14s CPU 0.15s WALL ( 15 calls) newd : 1.70s CPU 1.76s WALL ( 15 calls) mix_rho : 0.10s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.18s WALL ( 580 calls) cegterg : 248.35s CPU 260.54s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.30s WALL ( 280 calls) addusdens : 0.50s CPU 0.50s WALL ( 14 calls) Called by *egterg: h_psi : 175.93s CPU 185.35s WALL ( 1061 calls) s_psi : 5.94s CPU 6.12s WALL ( 1061 calls) g_psi : 0.12s CPU 0.12s WALL ( 761 calls) cdiaghg : 48.64s CPU 49.82s WALL ( 1041 calls) cegterg:over : 11.10s CPU 12.10s WALL ( 761 calls) cegterg:upda : 3.17s CPU 3.29s WALL ( 761 calls) cegterg:last : 1.71s CPU 1.77s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 162.11s CPU 170.12s WALL ( 1061 calls) h_psi:vnl : 13.69s CPU 15.10s WALL ( 1061 calls) add_vuspsi : 6.79s CPU 7.06s WALL ( 1061 calls) General routines calbec : 9.62s CPU 11.14s WALL ( 1341 calls) fft : 0.51s CPU 0.56s WALL ( 449 calls) ffts : 0.10s CPU 0.10s WALL ( 116 calls) fftw : 195.42s CPU 202.40s WALL ( 438232 calls) interpolate : 0.17s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 188.96s CPU 158.39s WALL ( 438797 calls) PWSCF : 5m14.99s CPU 5m57.41s WALL This run was terminated on: 20:33:56 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=