Program PWSCF v.5.1.1 starts on 18Nov2015 at 4:53:21 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 106 64 17 3058 1430 211 Max 107 65 18 3061 1448 216 Sum 5089 3079 859 146851 69075 10247 bravais-lattice index = 14 lattice parameter (alat) = 14.2485 a.u. unit-cell volume = 1252.5965 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 14.248534 celldm(2)= 1.000000 celldm(3)= 0.500000 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 0.500000 ) 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 2.000000 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 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 PseudoPot. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Sn 14.00 118.71000 Sn( 1.00) Rh 17.00 102.90550 Rh( 1.00) Y 11.00 88.90590 Y( 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2857143), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5714286), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8571429), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2857143), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5714286), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8571429), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2857143), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5714286), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8571429), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 146851 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 69075 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 372, 152) NL pseudopotentials 0.87 Mb ( 186, 306) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3060) G-vector shells 0.01 Mb ( 670) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.45 Mb ( 372, 608) Each subspace H/S matrix 5.64 Mb ( 608, 608) Each matrix 1.42 Mb ( 306, 2, 152) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 125.98303, renormalised to 126.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 56.7 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 85.9 secs total energy = -1418.55231347 Ry Harris-Foulkes estimate = -1419.72442766 Ry estimated scf accuracy < 2.47498825 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.3 total cpu time spent up to now is 115.0 secs total energy = -1418.88661804 Ry Harris-Foulkes estimate = -1419.60295186 Ry estimated scf accuracy < 2.90426160 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 144.0 secs total energy = -1419.26499491 Ry Harris-Foulkes estimate = -1419.33680627 Ry estimated scf accuracy < 0.44417373 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 1.6 total cpu time spent up to now is 172.3 secs total energy = -1419.27075658 Ry Harris-Foulkes estimate = -1419.29690905 Ry estimated scf accuracy < 0.06542030 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 3.7 total cpu time spent up to now is 211.3 secs total energy = -1419.27940137 Ry Harris-Foulkes estimate = -1419.28293400 Ry estimated scf accuracy < 0.01816279 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 4.8 total cpu time spent up to now is 251.6 secs total energy = -1419.28079001 Ry Harris-Foulkes estimate = -1419.28093667 Ry estimated scf accuracy < 0.00073348 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-07, avg # of iterations = 7.2 total cpu time spent up to now is 308.1 secs total energy = -1419.28093373 Ry Harris-Foulkes estimate = -1419.28095971 Ry estimated scf accuracy < 0.00025311 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 338.2 secs total energy = -1419.28095223 Ry Harris-Foulkes estimate = -1419.28095405 Ry estimated scf accuracy < 0.00001463 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 375.0 secs total energy = -1419.28095386 Ry Harris-Foulkes estimate = -1419.28095622 Ry estimated scf accuracy < 0.00000991 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 403.6 secs total energy = -1419.28095515 Ry Harris-Foulkes estimate = -1419.28095540 Ry estimated scf accuracy < 0.00000105 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 2.8 total cpu time spent up to now is 438.6 secs total energy = -1419.28095532 Ry Harris-Foulkes estimate = -1419.28095533 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 2.1 total cpu time spent up to now is 469.3 secs total energy = -1419.28095533 Ry Harris-Foulkes estimate = -1419.28095533 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 500.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8669 PWs) bands (ev): -63.0179 -63.0179 -62.7158 -62.7158 -62.7158 -62.7158 -33.6472 -33.6472 -33.3304 -33.3304 -33.3295 -33.3295 -29.8025 -29.8025 -29.7091 -29.7091 -29.4447 -29.4447 -29.4432 -29.4432 -29.4292 -29.4292 -29.4239 -29.4239 -27.1373 -27.1373 -27.1238 -27.1238 -27.1207 -27.1207 -8.1801 -8.1801 -8.1769 -8.1769 -8.1245 -8.1245 -6.8505 -6.8505 -6.8293 -6.8293 -6.7812 -6.7812 -6.7140 -6.7140 -6.6959 -6.6959 -6.6495 -6.6495 -6.5282 -6.5282 -6.5036 -6.5036 -6.4788 -6.4788 -6.4681 -6.4681 -6.4421 -6.4421 -6.4416 -6.4416 -5.5187 -5.5187 -5.5025 -5.5025 -5.4903 -5.4903 -5.4794 -5.4794 -5.4567 -5.4567 -5.4524 -5.4524 -5.4447 -5.4447 -5.4362 -5.4362 -5.4255 -5.4255 5.2777 5.2777 7.6381 7.6381 7.6465 7.6465 9.9701 9.9701 11.1388 11.1388 11.2173 11.2173 11.7912 11.7912 12.0760 12.0760 12.1288 12.1288 12.2792 12.2792 12.3335 12.3335 12.3403 12.3403 12.5668 12.5668 12.7555 12.7555 12.9410 12.9410 12.9644 12.9644 13.1496 13.1496 13.3687 13.3687 13.3908 13.3908 13.4126 13.4126 13.5755 13.5755 13.6668 13.6668 15.7914 15.7914 15.8201 15.8201 16.2074 16.2074 16.3182 16.3182 17.0236 17.0236 17.1796 17.1796 17.2562 17.2562 17.5374 17.5374 17.6259 17.6259 17.6559 17.6559 17.8398 17.8398 18.1105 18.1105 19.3011 19.3011 19.3928 19.3928 19.4848 19.4848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2857 ( 8615 PWs) bands (ev): -63.0178 -63.0178 -62.7157 -62.7157 -62.7157 -62.7157 -33.6476 -33.6476 -33.3306 -33.3306 -33.3299 -33.3299 -29.8038 -29.8038 -29.7090 -29.7089 -29.4457 -29.4457 -29.4449 -29.4449 -29.4282 -29.4282 -29.4237 -29.4237 -27.1337 -27.1337 -27.1222 -27.1222 -27.1197 -27.1197 -8.1860 -8.1854 -8.1854 -8.1827 -8.1349 -8.1349 -6.8526 -6.8526 -6.8348 -6.8348 -6.8105 -6.7796 -6.7362 -6.7362 -6.7192 -6.7019 -6.6816 -6.6816 -6.5104 -6.5104 -6.5042 -6.5042 -6.4895 -6.4819 -6.4612 -6.4612 -6.4589 -6.4356 -6.4356 -6.4193 -5.5136 -5.5136 -5.5008 -5.4951 -5.4872 -5.4872 -5.4804 -5.4804 -5.4595 -5.4595 -5.4561 -5.4446 -5.4422 -5.4422 -5.4324 -5.4302 -5.4243 -5.4243 5.5148 5.5148 7.6990 7.7055 7.7059 7.7059 10.1954 10.1954 11.0790 11.1279 11.1714 11.1714 11.9161 11.9161 12.1267 12.1699 12.1699 12.2705 12.2908 12.4201 12.4201 12.4318 12.4318 12.4480 12.5373 12.5373 12.7030 12.7030 12.8418 12.9166 12.9166 13.0237 13.1294 13.1553 13.2070 13.2070 13.3465 13.4370 13.4793 13.4793 13.4995 13.6664 13.7271 13.7271 15.0883 15.0883 15.8709 15.8709 15.9154 15.9304 16.6077 16.6077 16.9507 16.9507 16.9868 17.0154 17.0154 17.0176 17.3003 17.3129 17.3559 17.3559 17.3796 17.3796 17.7410 17.7410 18.2553 18.2553 18.6882 18.6882 18.7229 18.7349 19.9319 19.9319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2135 0.2135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5714 ( 8639 PWs) bands (ev): -63.0177 -63.0177 -62.7157 -62.7157 -62.7156 -62.7156 -33.6485 -33.6485 -33.3311 -33.3311 -33.3308 -33.3308 -29.8068 -29.8068 -29.7086 -29.7086 -29.4493 -29.4493 -29.4477 -29.4477 -29.4260 -29.4260 -29.4232 -29.4232 -27.1257 -27.1257 -27.1186 -27.1186 -27.1172 -27.1172 -8.2045 -8.2002 -8.1989 -8.1989 -8.1600 -8.1600 -6.8670 -6.8670 -6.8476 -6.8476 -6.8441 -6.8206 -6.8132 -6.8132 -6.7339 -6.7339 -6.7093 -6.7006 -6.5127 -6.5019 -6.5019 -6.4924 -6.4755 -6.4737 -6.4737 -6.4366 -6.4366 -6.4259 -6.4259 -6.4178 -5.5096 -5.5096 -5.4905 -5.4846 -5.4846 -5.4839 -5.4750 -5.4750 -5.4608 -5.4608 -5.4524 -5.4371 -5.4371 -5.4369 -5.4248 -5.4240 -5.4240 -5.4209 6.1689 6.1689 7.8434 7.8434 7.8469 7.8562 10.7456 10.7456 11.0727 11.1248 11.1625 11.1625 11.4882 11.4882 12.1080 12.1660 12.1660 12.2143 12.2143 12.2487 12.5207 12.5636 12.5636 12.6132 12.7569 12.7732 12.7732 12.8256 12.8256 12.8546 12.9748 13.0511 13.1270 13.1270 13.3016 13.3016 13.3934 13.4924 13.5329 13.5329 13.7208 13.7992 13.7992 13.8234 14.0146 14.0146 15.4342 15.4342 15.4804 15.5152 16.1323 16.1323 16.7051 16.7051 16.8797 16.8797 16.9299 16.9407 17.4649 17.4649 17.4719 17.4984 17.6627 17.6627 18.1901 18.2128 18.2128 18.2385 18.2608 18.2608 18.3456 18.3456 19.1750 19.1764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8571 ( 8614 PWs) bands (ev): -63.0176 -63.0176 -62.7156 -62.7156 -62.7155 -62.7155 -33.6492 -33.6492 -33.3316 -33.3316 -33.3315 -33.3315 -29.8091 -29.8091 -29.7084 -29.7083 -29.4526 -29.4526 -29.4494 -29.4494 -29.4243 -29.4243 -29.4228 -29.4228 -27.1192 -27.1192 -27.1157 -27.1157 -27.1153 -27.1153 -8.2190 -8.2171 -8.2112 -8.2112 -8.1819 -8.1819 -6.8952 -6.8952 -6.8675 -6.8675 -6.8674 -6.8601 -6.8530 -6.8530 -6.7583 -6.7583 -6.7060 -6.7046 -6.5138 -6.4990 -6.4955 -6.4955 -6.4686 -6.4423 -6.4423 -6.4380 -6.4280 -6.4280 -6.4198 -6.4198 -5.5097 -5.5097 -5.4842 -5.4842 -5.4793 -5.4765 -5.4717 -5.4717 -5.4550 -5.4550 -5.4427 -5.4353 -5.4309 -5.4309 -5.4252 -5.4252 -5.4182 -5.4159 6.9596 6.9596 7.9570 7.9570 7.9731 7.9777 10.2555 10.2555 11.2752 11.3057 11.3302 11.3302 11.4377 11.4377 11.9440 11.9440 12.0539 12.0986 12.1216 12.1217 12.3054 12.3667 12.3988 12.3988 12.5512 12.5776 12.5776 12.6345 13.0312 13.1092 13.1230 13.1230 13.3805 13.4052 13.4630 13.4630 13.5895 13.5895 13.8396 13.8396 13.9974 13.9974 14.2250 14.2368 14.2368 14.2637 14.9269 14.9269 15.0133 15.0211 15.0211 15.0216 16.1173 16.1173 17.2135 17.2135 17.2363 17.2754 17.8064 17.8064 17.8107 17.8382 17.9706 17.9706 18.1025 18.1300 18.1300 18.1918 18.4717 18.4717 18.4998 18.5203 18.9097 18.9098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.9742 0.9742 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 8621 PWs) bands (ev): -63.0178 -63.0178 -62.7158 -62.7158 -62.7158 -62.7158 -33.6472 -33.6472 -33.3302 -33.3302 -33.3296 -33.3296 -29.8025 -29.8025 -29.7091 -29.7091 -29.4445 -29.4445 -29.4434 -29.4434 -29.4285 -29.4285 -29.4246 -29.4246 -27.1352 -27.1352 -27.1249 -27.1246 -27.1220 -27.1218 -8.1776 -8.1773 -8.1719 -8.1716 -8.1324 -8.1324 -6.8471 -6.8467 -6.8216 -6.8216 -6.7843 -6.7832 -6.7147 -6.7121 -6.6954 -6.6912 -6.6645 -6.6616 -6.5218 -6.5185 -6.5032 -6.5031 -6.4959 -6.4898 -6.4649 -6.4566 -6.4497 -6.4462 -6.4375 -6.4362 -5.5199 -5.5193 -5.5043 -5.5035 -5.4912 -5.4905 -5.4801 -5.4800 -5.4635 -5.4630 -5.4496 -5.4488 -5.4451 -5.4425 -5.4305 -5.4280 -5.4248 -5.4240 5.4534 5.4536 7.3223 7.3293 7.5541 7.5624 10.0921 10.1011 10.8880 10.9020 11.4041 11.4130 11.8151 11.8164 12.1113 12.1319 12.1525 12.1547 12.2417 12.2856 12.2997 12.3135 12.3267 12.3347 12.7071 12.7126 12.8164 12.8906 12.9134 12.9358 12.9495 12.9957 13.0832 13.1025 13.2491 13.2694 13.4121 13.4329 13.4534 13.4889 13.8918 13.8947 14.0626 14.0641 15.1985 15.2253 15.5972 15.6056 15.9468 15.9499 16.4958 16.5100 16.8663 16.8691 16.8944 16.9465 16.9828 17.0346 17.5609 17.5668 17.7866 17.7907 18.0245 18.0478 18.0687 18.0710 18.4112 18.4140 19.0828 19.0937 19.2884 19.3165 19.6083 19.6113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2857 ( 8635 PWs) bands (ev): -63.0178 -63.0178 -62.7158 -62.7158 -62.7157 -62.7157 -33.6476 -33.6476 -33.3305 -33.3305 -33.3300 -33.3300 -29.8038 -29.8038 -29.7090 -29.7089 -29.4457 -29.4457 -29.4451 -29.4450 -29.4276 -29.4276 -29.4243 -29.4243 -27.1320 -27.1319 -27.1231 -27.1229 -27.1207 -27.1205 -8.1849 -8.1835 -8.1794 -8.1777 -8.1420 -8.1418 -6.8525 -6.8435 -6.8312 -6.8268 -6.8070 -6.7792 -6.7368 -6.7342 -6.7247 -6.7089 -6.6925 -6.6873 -6.5138 -6.5079 -6.5051 -6.4991 -6.4941 -6.4800 -6.4657 -6.4598 -6.4553 -6.4410 -6.4321 -6.4193 -5.5166 -5.5140 -5.4994 -5.4984 -5.4877 -5.4858 -5.4822 -5.4803 -5.4636 -5.4612 -5.4527 -5.4468 -5.4430 -5.4413 -5.4290 -5.4267 -5.4237 -5.4222 5.6745 5.6749 7.4296 7.4362 7.6293 7.6375 10.3301 10.3389 10.9297 10.9552 11.3425 11.3610 11.8956 11.9126 12.0089 12.0667 12.1087 12.1598 12.2290 12.2685 12.4076 12.4436 12.5363 12.5836 12.6414 12.6847 12.7611 12.8236 12.8860 12.9176 13.0011 13.0142 13.0643 13.0976 13.1961 13.2631 13.3085 13.3601 13.3757 13.4150 14.0093 14.0389 14.1280 14.1570 15.0038 15.0201 15.1543 15.1704 15.5979 15.6334 16.5626 16.6075 16.6446 16.6568 16.8501 16.8743 17.0489 17.0713 17.3318 17.3625 17.6034 17.6270 17.8488 17.8807 18.1357 18.1556 18.3830 18.4053 18.6249 18.6448 19.0724 19.1025 19.3844 19.3890 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9760 0.0021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5714 ( 8647 PWs) bands (ev): -63.0177 -63.0177 -62.7157 -62.7157 -62.7156 -62.7156 -33.6485 -33.6485 -33.3311 -33.3311 -33.3308 -33.3308 -29.8068 -29.8068 -29.7087 -29.7086 -29.4492 -29.4491 -29.4479 -29.4478 -29.4257 -29.4257 -29.4236 -29.4236 -27.1246 -27.1245 -27.1192 -27.1190 -27.1179 -27.1177 -8.2028 -8.2005 -8.1949 -8.1941 -8.1647 -8.1646 -6.8670 -6.8588 -6.8554 -6.8417 -6.8291 -6.8196 -6.8114 -6.8078 -6.7445 -6.7360 -6.7179 -6.7122 -6.5122 -6.5024 -6.4925 -6.4897 -6.4824 -6.4805 -6.4693 -6.4482 -6.4321 -6.4307 -6.4269 -6.4056 -5.5098 -5.5069 -5.4908 -5.4888 -5.4847 -5.4836 -5.4771 -5.4765 -5.4612 -5.4588 -5.4512 -5.4400 -5.4396 -5.4377 -5.4249 -5.4239 -5.4203 -5.4187 6.2750 6.2758 7.6949 7.7005 7.8101 7.8183 10.8892 10.9001 11.0107 11.0271 11.1880 11.2151 11.5578 11.5893 11.9393 11.9746 12.0607 12.1302 12.1609 12.2466 12.4842 12.5276 12.6040 12.7150 12.7483 12.7569 12.8075 12.8539 12.9167 12.9400 12.9795 13.0570 13.1426 13.1676 13.2444 13.2573 13.2657 13.3924 13.4219 13.5208 14.0142 14.0568 14.1492 14.1580 14.2536 14.3357 14.9118 14.9196 15.1811 15.2020 16.0656 16.0775 16.4494 16.4714 16.7373 16.7758 16.9927 17.0274 17.4011 17.4459 17.6747 17.7200 17.9222 17.9566 17.9972 18.0096 18.2689 18.2925 18.5448 18.5511 18.8344 18.8637 18.8842 18.8954 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 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 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8571 ( 8614 PWs) bands (ev): -63.0176 -63.0176 -62.7156 -62.7156 -62.7155 -62.7155 -33.6492 -33.6492 -33.3316 -33.3316 -33.3315 -33.3315 -29.8091 -29.8091 -29.7083 -29.7083 -29.4522 -29.4522 -29.4499 -29.4498 -29.4241 -29.4241 -29.4230 -29.4230 -27.1187 -27.1186 -27.1161 -27.1159 -27.1156 -27.1154 -8.2182 -8.2167 -8.2092 -8.2077 -8.1846 -8.1842 -6.8940 -6.8911 -6.8792 -6.8694 -6.8669 -6.8600 -6.8395 -6.8328 -6.7684 -6.7570 -6.7160 -6.7086 -6.5094 -6.5017 -6.4978 -6.4953 -6.4667 -6.4654 -6.4475 -6.4452 -6.4299 -6.4205 -6.4094 -6.4053 -5.5058 -5.5044 -5.4890 -5.4879 -5.4813 -5.4798 -5.4744 -5.4741 -5.4537 -5.4527 -5.4433 -5.4375 -5.4336 -5.4332 -5.4234 -5.4223 -5.4150 -5.4141 6.9635 6.9642 7.9529 7.9547 7.9735 7.9782 10.4156 10.4183 11.1341 11.1831 11.2503 11.2929 11.4402 11.4881 11.5749 11.6320 11.9294 11.9443 12.3118 12.3406 12.4884 12.5318 12.5711 12.6343 12.6830 12.7135 12.7601 12.8673 12.9430 12.9660 13.0300 13.1222 13.3261 13.3466 13.4812 13.5864 13.6575 13.7135 13.7543 13.7856 13.9723 13.9975 14.1198 14.1253 14.2335 14.2924 14.6923 14.7056 14.9246 14.9499 15.1704 15.2015 15.7855 15.7874 16.9752 16.9912 17.4155 17.4278 17.4749 17.4957 17.6693 17.6834 17.9040 17.9292 18.0392 18.0657 18.0990 18.1027 18.3445 18.3484 18.4229 18.4365 19.2153 19.2178 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006 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 0.0000 k = 0.0000-0.5774 0.0000 ( 8638 PWs) bands (ev): -63.0178 -63.0178 -62.7158 -62.7158 -62.7158 -62.7158 -33.6472 -33.6472 -33.3300 -33.3300 -33.3298 -33.3298 -29.8025 -29.8025 -29.7091 -29.7091 -29.4442 -29.4442 -29.4437 -29.4437 -29.4274 -29.4274 -29.4256 -29.4256 -27.1319 -27.1319 -27.1273 -27.1273 -27.1226 -27.1226 -8.1759 -8.1759 -8.1598 -8.1598 -8.1461 -8.1461 -6.8397 -6.8397 -6.8080 -6.8080 -6.7993 -6.7993 -6.7031 -6.7031 -6.6925 -6.6925 -6.6805 -6.6805 -6.5168 -6.5168 -6.5048 -6.5048 -6.4888 -6.4888 -6.4698 -6.4698 -6.4516 -6.4516 -6.4310 -6.4310 -5.5216 -5.5216 -5.5054 -5.5054 -5.4910 -5.4910 -5.4800 -5.4800 -5.4668 -5.4668 -5.4482 -5.4482 -5.4430 -5.4430 -5.4278 -5.4278 -5.4201 -5.4201 5.7009 5.7009 6.9416 6.9416 7.4868 7.4868 10.2131 10.2131 11.0253 11.0253 11.0701 11.0701 11.9827 11.9827 12.1255 12.1255 12.2333 12.2333 12.3075 12.3075 12.3543 12.3543 12.4999 12.4999 12.6123 12.6123 12.8798 12.8798 12.9052 12.9052 13.0057 13.0057 13.0508 13.0508 13.1131 13.1131 13.3869 13.3869 13.5765 13.5765 14.3163 14.3163 14.7027 14.7027 14.8043 14.8043 15.1154 15.1154 15.7424 15.7424 16.4269 16.4269 16.7113 16.7113 16.8865 16.8865 16.8986 16.8986 17.1521 17.1521 18.2027 18.2027 18.3359 18.3359 18.5189 18.5189 18.7091 18.7091 18.7882 18.7882 18.8805 18.8805 19.6479 19.6479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0356 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2857 ( 8640 PWs) bands (ev): -63.0178 -63.0178 -62.7158 -62.7158 -62.7157 -62.7157 -33.6476 -33.6476 -33.3304 -33.3303 -33.3301 -33.3301 -29.8038 -29.8038 -29.7090 -29.7089 -29.4457 -29.4455 -29.4454 -29.4450 -29.4267 -29.4266 -29.4252 -29.4252 -27.1293 -27.1288 -27.1253 -27.1251 -27.1213 -27.1212 -8.1839 -8.1826 -8.1683 -8.1671 -8.1539 -8.1534 -6.8491 -6.8354 -6.8245 -6.8155 -6.8016 -6.7943 -6.7358 -6.7263 -6.7252 -6.7178 -6.7067 -6.6948 -6.5198 -6.5084 -6.5002 -6.4963 -6.4922 -6.4741 -6.4734 -6.4681 -6.4503 -6.4357 -6.4338 -6.4214 -5.5196 -5.5147 -5.5002 -5.4976 -5.4881 -5.4857 -5.4840 -5.4794 -5.4663 -5.4630 -5.4497 -5.4475 -5.4438 -5.4421 -5.4285 -5.4247 -5.4201 -5.4200 5.8932 5.8942 7.1034 7.1068 7.5678 7.5751 10.4115 10.4220 11.0872 11.1089 11.2147 11.2218 11.8360 11.8830 12.0428 12.1202 12.1323 12.1782 12.2810 12.3064 12.4378 12.4817 12.5507 12.5892 12.6158 12.6967 12.7987 12.8178 12.8478 12.8771 12.9599 12.9664 13.0084 13.0428 13.0791 13.0855 13.3068 13.3709 13.7715 13.7766 14.1766 14.2427 14.6928 14.6972 14.7663 14.8295 14.9633 14.9735 15.0797 15.2027 16.3613 16.3692 16.3970 16.4778 16.8094 16.8124 17.0855 17.0906 17.2379 17.2810 17.9117 17.9484 18.1864 18.1956 18.5560 18.5840 18.6377 18.6558 18.8782 18.8927 18.9406 18.9781 19.0207 19.0403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9992 0.3381 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 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5714 ( 8622 PWs) bands (ev): -63.0177 -63.0177 -62.7156 -62.7156 -62.7156 -62.7156 -33.6485 -33.6485 -33.3310 -33.3310 -33.3309 -33.3308 -29.8068 -29.8068 -29.7086 -29.7086 -29.4490 -29.4486 -29.4485 -29.4480 -29.4251 -29.4251 -29.4241 -29.4241 -27.1230 -27.1225 -27.1207 -27.1205 -27.1182 -27.1181 -8.2020 -8.2013 -8.1866 -8.1864 -8.1723 -8.1720 -6.8661 -6.8629 -6.8455 -6.8446 -6.8250 -6.8207 -6.7874 -6.7804 -6.7620 -6.7578 -6.7349 -6.7165 -6.5101 -6.5089 -6.4959 -6.4903 -6.4822 -6.4744 -6.4619 -6.4579 -6.4311 -6.4301 -6.4191 -6.4081 -5.5099 -5.5042 -5.4917 -5.4873 -5.4873 -5.4841 -5.4805 -5.4778 -5.4623 -5.4552 -5.4478 -5.4443 -5.4413 -5.4406 -5.4265 -5.4223 -5.4169 -5.4160 6.4063 6.4082 7.5226 7.5281 7.7765 7.7873 10.7811 10.7848 11.2429 11.2519 11.2687 11.3102 11.6880 11.7263 11.7989 11.8482 11.8876 11.9270 12.1366 12.2375 12.4905 12.5036 12.5594 12.5751 12.8088 12.8370 12.8379 12.8856 12.9051 13.0068 13.0372 13.0375 13.0580 13.0792 13.1485 13.1996 13.3613 13.4798 13.7474 13.7974 13.8475 13.9402 14.3925 14.3938 14.4440 14.4577 14.7596 14.8102 14.8937 14.9220 15.9154 15.9186 16.4158 16.4544 16.5754 16.5985 17.2285 17.2287 17.3264 17.3611 17.5548 17.5878 17.9395 17.9804 18.0641 18.0807 18.1945 18.2048 18.5711 18.6146 18.7119 18.7264 19.2679 19.2713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.8571 ( 8622 PWs) bands (ev): -63.0176 -63.0176 -62.7155 -62.7155 -62.7155 -62.7155 -33.6492 -33.6492 -33.3316 -33.3315 -33.3315 -33.3315 -29.8091 -29.8091 -29.7084 -29.7083 -29.4516 -29.4515 -29.4506 -29.4504 -29.4238 -29.4238 -29.4233 -29.4233 -27.1178 -27.1175 -27.1168 -27.1168 -27.1158 -27.1156 -8.2180 -8.2180 -8.2031 -8.2027 -8.1886 -8.1885 -6.8943 -6.8918 -6.8808 -6.8805 -6.8648 -6.8603 -6.8018 -6.8015 -6.7798 -6.7778 -6.7282 -6.7199 -6.5044 -6.5043 -6.4974 -6.4954 -6.4740 -6.4734 -6.4564 -6.4474 -6.4230 -6.4141 -6.4066 -6.3998 -5.4998 -5.4966 -5.4939 -5.4915 -5.4843 -5.4830 -5.4778 -5.4769 -5.4547 -5.4510 -5.4429 -5.4401 -5.4367 -5.4361 -5.4209 -5.4189 -5.4128 -5.4122 6.9662 6.9677 7.9487 7.9517 7.9769 7.9830 10.5994 10.6034 11.0673 11.1355 11.1482 11.1816 11.3924 11.4464 11.4839 11.5681 11.8400 11.8402 12.4396 12.5106 12.5554 12.5828 12.6377 12.6712 12.7720 12.8321 12.8478 12.8677 12.9161 12.9757 13.0014 13.0682 13.2652 13.3044 13.5621 13.6460 13.6603 13.7624 13.9241 13.9766 14.0169 14.0784 14.1148 14.1589 14.2115 14.2842 14.3126 14.3274 14.9683 15.0250 15.2872 15.3512 15.4395 15.4842 16.6439 16.6636 16.9853 16.9950 17.3818 17.4199 17.5383 17.5498 17.6525 17.6583 18.0829 18.0993 18.1316 18.1747 18.5865 18.5880 18.6667 18.6725 19.5929 19.5937 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 8655 PWs) bands (ev): -63.0178 -63.0178 -62.7158 -62.7158 -62.7158 -62.7158 -33.6472 -33.6472 -33.3300 -33.3300 -33.3298 -33.3298 -29.8025 -29.8025 -29.7091 -29.7091 -29.4442 -29.4442 -29.4437 -29.4437 -29.4274 -29.4274 -29.4256 -29.4256 -27.1320 -27.1320 -27.1271 -27.1271 -27.1227 -27.1227 -8.1745 -8.1745 -8.1623 -8.1623 -8.1450 -8.1450 -6.8352 -6.8352 -6.8164 -6.8164 -6.7962 -6.7962 -6.7032 -6.7032 -6.6925 -6.6925 -6.6798 -6.6798 -6.5163 -6.5163 -6.5024 -6.5024 -6.4928 -6.4928 -6.4673 -6.4673 -6.4539 -6.4539 -6.4304 -6.4304 -5.5218 -5.5218 -5.5056 -5.5056 -5.4906 -5.4906 -5.4801 -5.4801 -5.4671 -5.4671 -5.4480 -5.4480 -5.4430 -5.4430 -5.4280 -5.4280 -5.4203 -5.4203 5.6907 5.6907 7.0888 7.0888 7.3157 7.3157 10.4327 10.4327 10.7519 10.7519 11.1579 11.1579 11.9611 11.9611 12.1600 12.1600 12.2275 12.2275 12.2896 12.2896 12.3902 12.3902 12.4625 12.4625 12.7220 12.7220 12.7798 12.7798 12.9084 12.9084 12.9976 12.9976 13.0855 13.0855 13.1847 13.1847 13.2886 13.2886 13.6617 13.6617 13.9564 13.9564 14.7548 14.7548 14.8376 14.8376 15.3420 15.3420 15.7859 15.7859 16.5595 16.5595 16.6134 16.6134 16.8383 16.8383 16.8854 16.8854 17.1471 17.1471 18.1339 18.1339 18.2935 18.2935 18.5243 18.5243 18.7934 18.7934 18.8617 18.8617 19.0560 19.0560 19.3536 19.3536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2857 ( 8646 PWs) bands (ev): -63.0178 -63.0178 -62.7158 -62.7158 -62.7157 -62.7157 -33.6476 -33.6476 -33.3304 -33.3303 -33.3301 -33.3301 -29.8038 -29.8038 -29.7090 -29.7089 -29.4456 -29.4455 -29.4453 -29.4450 -29.4267 -29.4266 -29.4252 -29.4252 -27.1293 -27.1290 -27.1251 -27.1250 -27.1214 -27.1213 -8.1829 -8.1822 -8.1695 -8.1688 -8.1531 -8.1529 -6.8432 -6.8374 -6.8264 -6.8204 -6.8013 -6.7928 -6.7346 -6.7329 -6.7210 -6.7162 -6.7018 -6.6991 -6.5159 -6.5082 -6.5034 -6.5028 -6.4911 -6.4762 -6.4707 -6.4626 -6.4490 -6.4395 -6.4326 -6.4219 -5.5183 -5.5158 -5.5008 -5.4978 -5.4874 -5.4862 -5.4832 -5.4806 -5.4653 -5.4637 -5.4497 -5.4479 -5.4432 -5.4427 -5.4262 -5.4250 -5.4216 -5.4199 5.8852 5.8857 7.2300 7.2315 7.4284 7.4316 10.6353 10.6432 10.8310 10.8450 11.2438 11.2451 11.8884 11.9191 12.0215 12.0472 12.2131 12.2491 12.2848 12.3293 12.3648 12.4293 12.5256 12.5524 12.6595 12.6971 12.7794 12.8040 12.8643 12.9362 13.0053 13.0252 13.0815 13.0926 13.1532 13.1969 13.2300 13.2702 13.6174 13.6321 14.0508 14.1109 14.6022 14.6332 14.8124 14.8464 15.0946 15.1155 15.2156 15.2396 16.3429 16.3550 16.4294 16.4702 16.9407 16.9499 16.9793 17.0058 17.2226 17.2363 17.9506 17.9531 18.1543 18.1561 18.5026 18.5194 18.7701 18.8150 18.8706 18.8959 19.0351 19.0513 19.1596 19.1697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1456 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5714 ( 8621 PWs) bands (ev): -63.0177 -63.0177 -62.7156 -62.7156 -62.7156 -62.7156 -33.6485 -33.6485 -33.3310 -33.3310 -33.3309 -33.3309 -29.8068 -29.8068 -29.7086 -29.7086 -29.4489 -29.4488 -29.4483 -29.4481 -29.4251 -29.4251 -29.4241 -29.4241 -27.1230 -27.1227 -27.1204 -27.1203 -27.1183 -27.1182 -8.2022 -8.2014 -8.1866 -8.1860 -8.1722 -8.1722 -6.8656 -6.8638 -6.8515 -6.8432 -6.8206 -6.8174 -6.7909 -6.7848 -6.7591 -6.7428 -6.7351 -6.7288 -6.5116 -6.5059 -6.5039 -6.4883 -6.4828 -6.4793 -6.4562 -6.4431 -6.4375 -6.4299 -6.4225 -6.4089 -5.5084 -5.5055 -5.4913 -5.4887 -5.4856 -5.4850 -5.4800 -5.4790 -5.4597 -5.4574 -5.4475 -5.4444 -5.4410 -5.4410 -5.4258 -5.4208 -5.4174 -5.4172 6.4033 6.4043 7.5915 7.5933 7.7096 7.7146 10.9173 10.9413 11.0756 11.1048 11.2264 11.2512 11.6577 11.7014 11.8317 11.8521 11.8911 11.8978 12.3117 12.3710 12.4108 12.4648 12.5820 12.6063 12.7635 12.8145 12.8872 12.9147 12.9268 13.0150 13.0566 13.0900 13.1162 13.1366 13.2463 13.2935 13.3603 13.3692 13.4641 13.5052 13.9708 13.9799 14.2974 14.3217 14.5693 14.5874 14.6791 14.7322 14.9090 14.9257 15.9799 15.9816 16.1206 16.1298 16.9883 17.0024 17.0895 17.1154 17.4216 17.4507 17.6746 17.6962 17.9564 17.9643 18.0900 18.0943 18.3042 18.3300 18.3500 18.3795 18.4801 18.4962 19.3737 19.3813 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.8571 ( 8616 PWs) bands (ev): -63.0176 -63.0176 -62.7155 -62.7155 -62.7155 -62.7155 -33.6492 -33.6492 -33.3316 -33.3316 -33.3315 -33.3315 -29.8091 -29.8091 -29.7084 -29.7083 -29.4516 -29.4515 -29.4505 -29.4504 -29.4238 -29.4238 -29.4233 -29.4233 -27.1178 -27.1177 -27.1166 -27.1165 -27.1158 -27.1158 -8.2185 -8.2183 -8.2022 -8.2020 -8.1890 -8.1889 -6.8930 -6.8922 -6.8893 -6.8836 -6.8562 -6.8558 -6.8090 -6.8033 -6.7719 -6.7635 -6.7363 -6.7291 -6.5029 -6.5015 -6.5004 -6.4937 -6.4761 -6.4726 -6.4532 -6.4499 -6.4228 -6.4150 -6.4047 -6.4013 -5.5001 -5.4982 -5.4919 -5.4906 -5.4850 -5.4838 -5.4771 -5.4767 -5.4525 -5.4522 -5.4429 -5.4419 -5.4365 -5.4364 -5.4216 -5.4186 -5.4120 -5.4120 6.9662 6.9670 7.9552 7.9560 7.9732 7.9775 10.6352 10.6378 11.0122 11.0486 11.1464 11.1668 11.3979 11.4515 11.4939 11.4962 11.8802 11.8805 12.4794 12.5382 12.5794 12.6220 12.6755 12.6799 12.7869 12.7991 12.8484 12.9221 12.9401 13.0072 13.0299 13.0432 13.3247 13.3533 13.5527 13.6005 13.6551 13.6845 13.7729 13.8229 13.8595 13.9234 14.2053 14.2091 14.2502 14.2575 14.4184 14.4288 15.0210 15.0504 15.2907 15.3271 15.4924 15.5016 16.6305 16.6327 16.9198 16.9277 17.1824 17.1827 17.5457 17.5608 17.8982 17.9023 17.9839 17.9906 18.4199 18.4252 18.5458 18.5475 18.6585 18.6648 19.7172 19.7225 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9744 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.0705 ev ! total energy = -1419.28095534 Ry Harris-Foulkes estimate = -1419.28095533 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -454.49639282 Ry hartree contribution = 305.04570834 Ry xc contribution = -287.83882731 Ry ewald contribution = -981.99122052 Ry smearing contrib. (-TS) = -0.00022302 Ry convergence has been achieved in 13 iterations Writing output data file YSnRh.save init_run : 15.08s CPU 25.19s WALL ( 1 calls) electrons : 434.42s CPU 444.07s WALL ( 1 calls) Called by init_run: wfcinit : 8.81s CPU 9.89s WALL ( 1 calls) potinit : 0.41s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 372.75s CPU 380.20s WALL ( 13 calls) sum_band : 48.44s CPU 49.09s WALL ( 13 calls) v_of_rho : 0.36s CPU 0.98s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.33s CPU 0.67s WALL ( 14 calls) newd : 13.48s CPU 13.61s WALL ( 14 calls) mix_rho : 0.33s CPU 1.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.49s WALL ( 432 calls) cegterg : 362.13s CPU 369.20s WALL ( 208 calls) Called by sum_band: sum_band:bec : 6.80s CPU 6.83s WALL ( 208 calls) addusdens : 5.20s CPU 5.47s WALL ( 13 calls) Called by *egterg: h_psi : 143.40s CPU 145.65s WALL ( 827 calls) s_psi : 24.69s CPU 24.75s WALL ( 827 calls) g_psi : 0.24s CPU 0.23s WALL ( 603 calls) cdiaghg : 134.89s CPU 135.33s WALL ( 811 calls) cegterg:over : 26.71s CPU 27.01s WALL ( 603 calls) cegterg:upda : 7.70s CPU 7.72s WALL ( 603 calls) cegterg:last : 5.49s CPU 5.50s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 99.64s CPU 100.76s WALL ( 827 calls) h_psi:vnl : 43.28s CPU 44.38s WALL ( 827 calls) add_vuspsi : 18.96s CPU 19.44s WALL ( 827 calls) General routines calbec : 34.98s CPU 35.64s WALL ( 1035 calls) fft : 1.23s CPU 1.73s WALL ( 418 calls) ffts : 0.09s CPU 0.11s WALL ( 108 calls) fftw : 115.87s CPU 117.03s WALL ( 354132 calls) interpolate : 0.27s CPU 0.31s WALL ( 108 calls) Parallel routines fft_scatter : 71.59s CPU 71.76s WALL ( 354658 calls) PWSCF : 7m48.81s CPU 8m38.81s WALL This run was terminated on: 5: 2: 0 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=