Program PWSCF v.5.1.1 starts on 5Dec2015 at 7:16: 4 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 59 16 2711 1288 196 Max 98 60 18 2716 1308 199 Sum 4687 2869 817 130211 62265 9449 bravais-lattice index = 14 lattice parameter (alat) = 13.2829 a.u. unit-cell volume = 1016.0931 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 13.282884 celldm(2)= 1.000000 celldm(3)= 0.500640 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 0.500640 ) 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 1.997442 ) PseudoPot. # 1 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Mg 10.00 24.30500 Mg( 1.00) Rh 17.00 102.90550 Rh( 1.00) P 5.00 30.97380 P( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -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 0.2853489), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5706978), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8560468), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2853489), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5706978), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8560468), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2853489), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5706978), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8560468), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2853489), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5706978), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8560468), 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: 130211 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 62265 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 338, 158) NL pseudopotentials 0.91 Mb ( 169, 354) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2716) G-vector shells 0.01 Mb ( 1252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.26 Mb ( 338, 632) Each subspace H/S matrix 6.09 Mb ( 632, 632) Each matrix 1.71 Mb ( 354, 2, 158) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 131.99548, renormalised to 132.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 67.3 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 1.2 total cpu time spent up to now is 138.5 secs total energy = -1542.16631098 Ry Harris-Foulkes estimate = -1542.55399646 Ry estimated scf accuracy < 0.88942718 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 3.1 total cpu time spent up to now is 177.7 secs total energy = -1542.32359701 Ry Harris-Foulkes estimate = -1542.40783381 Ry estimated scf accuracy < 0.27771436 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.1 total cpu time spent up to now is 210.5 secs total energy = -1542.34674367 Ry Harris-Foulkes estimate = -1542.36143049 Ry estimated scf accuracy < 0.04371718 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 2.1 total cpu time spent up to now is 240.6 secs total energy = -1542.34377960 Ry Harris-Foulkes estimate = -1542.35460812 Ry estimated scf accuracy < 0.04364262 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 1.9 total cpu time spent up to now is 267.8 secs total energy = -1542.34833560 Ry Harris-Foulkes estimate = -1542.34979134 Ry estimated scf accuracy < 0.00718874 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 4.5 total cpu time spent up to now is 302.7 secs total energy = -1542.34889287 Ry Harris-Foulkes estimate = -1542.34897319 Ry estimated scf accuracy < 0.00044708 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 3.6 total cpu time spent up to now is 341.4 secs total energy = -1542.34894050 Ry Harris-Foulkes estimate = -1542.34895741 Ry estimated scf accuracy < 0.00005986 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 2.2 total cpu time spent up to now is 372.8 secs total energy = -1542.34894937 Ry Harris-Foulkes estimate = -1542.34895496 Ry estimated scf accuracy < 0.00002068 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 400.8 secs total energy = -1542.34895228 Ry Harris-Foulkes estimate = -1542.34895250 Ry estimated scf accuracy < 0.00000132 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-10, avg # of iterations = 2.5 total cpu time spent up to now is 434.3 secs total energy = -1542.34895250 Ry Harris-Foulkes estimate = -1542.34895255 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.5 total cpu time spent up to now is 464.7 secs total energy = -1542.34895255 Ry Harris-Foulkes estimate = -1542.34895254 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.6 total cpu time spent up to now is 496.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7709 PWs) bands (ev): -60.8545 -60.8545 -60.8363 -60.8363 -60.8363 -60.8363 -60.7995 -60.7995 -60.7913 -60.7913 -60.7913 -60.7913 -58.3569 -58.3569 -31.4933 -31.4933 -31.4933 -31.4933 -31.4892 -31.4892 -31.4255 -31.4255 -31.4240 -31.4240 -31.3553 -31.3553 -27.6980 -27.6980 -27.6777 -27.6777 -27.6441 -27.6441 -27.6157 -27.6157 -27.5846 -27.5846 -27.5690 -27.5690 -27.5626 -27.5626 -27.5450 -27.5450 -27.4956 -27.4956 -27.4252 -27.4252 -27.4194 -27.4194 -27.4097 -27.4097 -25.2979 -25.2979 -25.0133 -25.0133 -25.0058 -25.0058 4.2678 4.2678 5.5826 5.5826 6.3558 6.3558 6.3857 6.3857 10.3569 10.3569 10.3628 10.3628 10.5598 10.5598 11.6480 11.6480 11.6730 11.6730 11.9697 11.9697 12.6088 12.6088 12.6188 12.6188 12.9401 12.9401 13.3635 13.3635 13.4226 13.4226 13.6940 13.6940 13.7939 13.7939 13.7988 13.7988 14.0593 14.0593 14.1659 14.1659 14.2999 14.2999 14.4384 14.4384 14.4443 14.4443 15.2991 15.2991 15.3240 15.3240 15.3510 15.3510 15.4854 15.4854 15.5485 15.5485 15.6702 15.6702 15.7172 15.7172 15.8127 15.8127 16.2903 16.2903 16.3292 16.3292 16.3818 16.3818 16.5175 16.5175 17.1634 17.1634 17.2529 17.2529 17.3990 17.3990 18.6375 18.6375 18.6708 18.6708 18.9407 18.9407 20.2504 20.2504 20.9513 20.9513 21.0207 21.0207 21.2516 21.2516 21.5488 21.5488 21.5551 21.5551 22.0230 22.0230 22.4909 22.4909 22.5055 22.5055 24.3410 24.3411 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 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 k = 0.0000 0.0000 0.2853 ( 7768 PWs) bands (ev): -60.8524 -60.8524 -60.8356 -60.8356 -60.8356 -60.8356 -60.8013 -60.8013 -60.7917 -60.7917 -60.7917 -60.7917 -58.3568 -58.3568 -31.4930 -31.4919 -31.4919 -31.4910 -31.4850 -31.4850 -31.4288 -31.4288 -31.4288 -31.4263 -31.3617 -31.3617 -27.7036 -27.7036 -27.6690 -27.6690 -27.6529 -27.6363 -27.6280 -27.6280 -27.5960 -27.5960 -27.5784 -27.5609 -27.5609 -27.5469 -27.5215 -27.5215 -27.5147 -27.4839 -27.4436 -27.4436 -27.4247 -27.4160 -27.4160 -27.4080 -25.2981 -25.2981 -25.0133 -25.0132 -25.0065 -25.0065 4.4644 4.4644 5.6562 5.6562 6.4096 6.4266 6.4459 6.4459 10.5182 10.5182 10.5324 10.5372 10.5372 10.5378 11.7216 11.7348 11.7611 11.7611 12.0177 12.0177 12.4034 12.4454 12.4454 12.4664 12.6856 12.6856 13.2666 13.2666 13.4381 13.4381 13.5049 13.5085 13.5469 13.5469 13.9770 13.9872 14.0543 14.0543 14.1710 14.1710 14.4145 14.4145 14.4864 14.4928 14.5448 14.5448 15.0643 15.0643 15.1320 15.1915 15.1915 15.2156 15.5874 15.5874 15.5994 15.6575 15.7543 15.7585 15.7585 15.9141 15.9413 15.9413 16.1058 16.1058 16.2019 16.2019 16.2566 16.2605 16.4836 16.4836 17.1951 17.1951 17.2315 17.2696 17.4682 17.4682 18.7206 18.7334 18.7334 18.7653 19.5762 19.5762 19.9606 19.9606 20.1670 20.2110 20.2508 20.2508 21.1640 21.1640 21.5305 21.5439 21.5734 21.5734 22.7199 22.7199 22.9381 22.9381 22.9826 23.0024 23.5962 23.6028 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 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 k = 0.0000 0.0000 0.5707 ( 7786 PWs) bands (ev): -60.8469 -60.8469 -60.8339 -60.8339 -60.8339 -60.8339 -60.8060 -60.8060 -60.7927 -60.7927 -60.7927 -60.7927 -58.3568 -58.3568 -31.4898 -31.4878 -31.4878 -31.4866 -31.4733 -31.4733 -31.4383 -31.4369 -31.4369 -31.4345 -31.3782 -31.3782 -27.7098 -27.7098 -27.6629 -27.6629 -27.6556 -27.6414 -27.6346 -27.6346 -27.6197 -27.6197 -27.5633 -27.5440 -27.5440 -27.5323 -27.5230 -27.4999 -27.4999 -27.4860 -27.4661 -27.4661 -27.4428 -27.4250 -27.4250 -27.4216 -25.2986 -25.2986 -25.0132 -25.0130 -25.0080 -25.0080 4.9838 4.9838 5.8156 5.8156 6.5436 6.5651 6.5768 6.5768 10.3376 10.3376 10.9142 10.9205 10.9205 10.9374 11.7382 11.7382 11.9038 11.9132 11.9489 11.9489 12.3187 12.3187 12.3424 12.3916 12.3916 12.4201 12.8197 12.8197 13.1319 13.1319 13.6052 13.6391 13.6697 13.6697 13.7510 13.7694 13.7918 13.7918 14.2194 14.2194 14.3978 14.3978 14.4838 14.4973 14.5633 14.5633 14.8404 14.8404 14.8757 14.9139 15.1333 15.1333 15.8060 15.8060 15.8184 15.8507 15.8507 15.9177 15.9748 15.9748 15.9848 16.0690 16.1409 16.1409 16.2347 16.2347 16.2811 16.2928 16.5336 16.5336 17.0323 17.0491 17.0491 17.0745 17.6245 17.6245 18.6083 18.6105 18.6105 18.6347 19.5322 19.5417 19.5417 19.6082 19.6437 19.6437 20.6567 20.6567 20.8435 20.8861 20.8861 20.9430 20.9655 20.9655 22.6185 22.6185 23.1423 23.1423 23.1502 23.1644 23.4253 23.4253 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 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 k = 0.0000 0.0000 0.8560 ( 7792 PWs) bands (ev): -60.8414 -60.8414 -60.8325 -60.8325 -60.8325 -60.8325 -60.8110 -60.8110 -60.7936 -60.7936 -60.7936 -60.7936 -58.3567 -58.3567 -31.4848 -31.4832 -31.4832 -31.4829 -31.4599 -31.4599 -31.4459 -31.4447 -31.4447 -31.4437 -31.3956 -31.3956 -27.7141 -27.7141 -27.6638 -27.6638 -27.6540 -27.6494 -27.6347 -27.6347 -27.6264 -27.6264 -27.5442 -27.5397 -27.5394 -27.5394 -27.5042 -27.4990 -27.4990 -27.4952 -27.4614 -27.4614 -27.4524 -27.4429 -27.4416 -27.4416 -25.2990 -25.2990 -25.0130 -25.0129 -25.0092 -25.0092 5.5776 5.5776 5.8744 5.8744 6.6535 6.6632 6.6756 6.6756 10.1938 10.1938 10.7773 10.7773 11.2144 11.2245 11.2245 11.2342 12.0399 12.0408 12.0601 12.0601 12.4432 12.4432 12.5594 12.5594 12.6328 12.6788 12.6838 12.6838 13.2285 13.2539 13.2703 13.2703 13.3050 13.3050 13.7578 13.7616 13.7616 13.7622 14.1099 14.1099 14.3728 14.3728 14.4875 14.4987 14.5945 14.5945 14.8471 14.8471 14.8894 14.9455 15.4350 15.4350 15.7768 15.7768 15.9653 15.9653 16.0786 16.0932 16.1539 16.1539 16.2223 16.2223 16.2677 16.2801 16.2801 16.3296 16.3820 16.3941 16.4626 16.4626 16.6307 16.6463 16.6463 16.6525 17.7174 17.7174 17.8296 17.8329 17.8785 17.8785 19.3627 19.4060 19.4060 19.4165 19.4517 19.4517 20.2374 20.2374 20.8024 20.8437 20.9143 20.9143 22.0827 22.0827 22.2108 22.2108 23.3297 23.3297 23.3368 23.3463 23.9213 23.9226 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7756 PWs) bands (ev): -60.8531 -60.8531 -60.8371 -60.8371 -60.8363 -60.8363 -60.8038 -60.8038 -60.7913 -60.7913 -60.7876 -60.7876 -58.3569 -58.3569 -31.5001 -31.5001 -31.4938 -31.4938 -31.4875 -31.4875 -31.4243 -31.4243 -31.4125 -31.4125 -31.3624 -31.3624 -27.7037 -27.7037 -27.6809 -27.6809 -27.6621 -27.6621 -27.5985 -27.5985 -27.5800 -27.5800 -27.5717 -27.5717 -27.5530 -27.5530 -27.5309 -27.5309 -27.4875 -27.4875 -27.4404 -27.4404 -27.4242 -27.4242 -27.4139 -27.4139 -25.2979 -25.2979 -25.0133 -25.0133 -25.0058 -25.0058 4.4571 4.4571 5.4662 5.4662 6.1775 6.1775 6.3186 6.3186 10.4127 10.4127 10.6526 10.6526 10.7443 10.7443 11.5258 11.5258 11.6999 11.6999 12.0397 12.0397 12.4740 12.4740 12.6471 12.6471 13.0334 13.0334 13.2506 13.2506 13.3601 13.3601 13.5896 13.5896 13.7405 13.7405 13.7571 13.7571 13.7769 13.7769 14.2271 14.2271 14.3589 14.3589 14.5442 14.5442 14.5956 14.5957 14.8644 14.8644 15.2030 15.2030 15.3133 15.3133 15.3484 15.3484 15.5047 15.5047 15.6790 15.6790 15.8952 15.8952 16.0694 16.0694 16.2913 16.2913 16.3597 16.3597 16.5403 16.5403 16.8274 16.8274 16.9334 16.9334 17.3446 17.3446 17.8631 17.8631 17.9159 17.9159 18.3917 18.3917 19.4224 19.4224 20.3938 20.3938 20.4751 20.4751 20.8619 20.8620 21.2400 21.2400 21.2799 21.2799 21.4058 21.4058 22.1701 22.1701 22.9003 22.9003 23.0635 23.0635 24.1878 24.1878 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 1.0000 1.0000 0.9999 0.9999 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2853 ( 7759 PWs) bands (ev): -60.8511 -60.8511 -60.8363 -60.8363 -60.8356 -60.8356 -60.8049 -60.8049 -60.7917 -60.7917 -60.7887 -60.7887 -58.3568 -58.3568 -31.4965 -31.4959 -31.4928 -31.4918 -31.4861 -31.4856 -31.4284 -31.4272 -31.4169 -31.4157 -31.3683 -31.3683 -27.7084 -27.7073 -27.6766 -27.6721 -27.6659 -27.6477 -27.6199 -27.6085 -27.5901 -27.5892 -27.5842 -27.5579 -27.5442 -27.5388 -27.5311 -27.5140 -27.4948 -27.4811 -27.4539 -27.4511 -27.4349 -27.4308 -27.4135 -27.4073 -25.2981 -25.2981 -25.0133 -25.0132 -25.0065 -25.0065 4.6440 4.6441 5.5603 5.5608 6.2406 6.2498 6.3860 6.3927 10.5815 10.5826 10.7560 10.7577 10.8060 10.8098 11.5090 11.5162 11.7942 11.8034 12.0125 12.0198 12.3473 12.3768 12.3861 12.4167 12.8201 12.8257 13.1368 13.1483 13.3253 13.3320 13.4901 13.4943 13.5917 13.5923 13.7044 13.7267 14.0578 14.0771 14.0992 14.1303 14.2369 14.2506 14.4470 14.4603 14.7172 14.7302 14.8825 14.8921 15.1234 15.1428 15.1833 15.1998 15.5040 15.5064 15.5631 15.5878 15.8379 15.8743 15.9014 15.9727 16.0249 16.0526 16.0904 16.1048 16.1947 16.2147 16.4973 16.5513 16.7924 16.8285 17.1512 17.1769 17.4215 17.4363 17.5593 17.5860 18.4463 18.4707 18.5086 18.5278 19.4646 19.4979 19.7219 19.7700 20.1356 20.1484 20.1986 20.2396 20.8069 20.8346 21.3235 21.3296 21.8663 21.8734 22.5754 22.5765 23.2719 23.3185 23.6815 23.6833 23.7113 23.7140 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 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 k = 0.0000 0.2887 0.5707 ( 7785 PWs) bands (ev): -60.8461 -60.8461 -60.8344 -60.8344 -60.8339 -60.8339 -60.8079 -60.8079 -60.7927 -60.7927 -60.7913 -60.7913 -58.3568 -58.3568 -31.4897 -31.4879 -31.4878 -31.4866 -31.4786 -31.4786 -31.4374 -31.4355 -31.4274 -31.4255 -31.3832 -31.3832 -27.7110 -27.7109 -27.6748 -27.6622 -27.6590 -27.6441 -27.6325 -27.6226 -27.6096 -27.6094 -27.5741 -27.5475 -27.5370 -27.5319 -27.5183 -27.5056 -27.4974 -27.4854 -27.4785 -27.4665 -27.4491 -27.4322 -27.4235 -27.4067 -25.2986 -25.2986 -25.0132 -25.0130 -25.0080 -25.0080 5.1317 5.1317 5.7743 5.7755 6.3967 6.4086 6.5434 6.5523 10.5250 10.5250 10.9773 10.9817 11.1151 11.1254 11.5755 11.5865 11.8070 11.8115 11.9900 12.0036 12.1182 12.1558 12.2425 12.2529 12.4014 12.4109 12.8204 12.8513 13.2025 13.2141 13.4778 13.5278 13.5515 13.5547 13.7340 13.7389 13.8322 13.8635 13.9610 13.9808 14.3233 14.3395 14.5496 14.5698 14.6885 14.6951 14.7554 14.7696 14.9457 15.0048 15.3714 15.4209 15.6722 15.6904 15.7379 15.7391 15.8348 15.8706 15.9787 15.9841 16.0033 16.0598 16.0674 16.1203 16.2052 16.2689 16.4742 16.5323 16.8091 16.8627 17.0818 17.1135 17.2295 17.2687 17.6212 17.6403 18.3403 18.3510 18.7643 18.7939 19.3482 19.4020 19.4116 19.4931 19.6791 19.7055 20.2913 20.3563 20.4741 20.5001 21.0826 21.1047 21.5553 21.5864 22.1048 22.1157 23.0291 23.0537 23.3150 23.3313 23.8144 23.8235 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 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 k = 0.0000 0.2887 0.8560 ( 7792 PWs) bands (ev): -60.8412 -60.8412 -60.8326 -60.8326 -60.8325 -60.8325 -60.8112 -60.8112 -60.7936 -60.7936 -60.7934 -60.7934 -58.3567 -58.3567 -31.4845 -31.4831 -31.4829 -31.4825 -31.4631 -31.4627 -31.4454 -31.4442 -31.4410 -31.4398 -31.3974 -31.3974 -27.7117 -27.7113 -27.6692 -27.6638 -27.6587 -27.6536 -27.6299 -27.6262 -27.6167 -27.6156 -27.5509 -27.5503 -27.5407 -27.5348 -27.5184 -27.5073 -27.5028 -27.4934 -27.4808 -27.4762 -27.4549 -27.4400 -27.4229 -27.4130 -25.2990 -25.2990 -25.0130 -25.0129 -25.0092 -25.0092 5.6604 5.6606 5.9105 5.9113 6.5354 6.5408 6.6713 6.6754 10.3346 10.3352 10.7132 10.7134 11.3111 11.3191 11.3565 11.3658 11.8678 11.8718 11.8928 11.8944 12.2486 12.2687 12.3658 12.3783 12.4480 12.4486 12.8313 12.8654 13.1276 13.1358 13.3666 13.3754 13.4363 13.4384 13.7270 13.7345 13.7584 13.7614 14.0734 14.0857 14.4076 14.4304 14.4713 14.4812 14.6165 14.6267 15.0087 15.0140 15.0663 15.1149 15.5519 15.5750 15.6711 15.6939 15.8656 15.8800 15.9413 15.9930 15.9976 16.0159 16.0579 16.0927 16.1646 16.2399 16.3094 16.3425 16.3617 16.4000 16.5768 16.6105 16.6389 16.7029 16.7733 16.7768 17.8787 17.8921 17.9475 17.9926 18.2758 18.2761 19.4095 19.4357 19.5271 19.5568 19.7177 19.7213 20.1961 20.2253 20.5006 20.5030 20.8366 20.8636 21.5057 21.5069 22.2026 22.2091 22.8506 22.8672 23.4305 23.4402 23.7853 23.8017 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 1.0000 1.0000 0.9997 0.9991 0.9502 0.4096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7796 PWs) bands (ev): -60.8515 -60.8515 -60.8382 -60.8382 -60.8364 -60.8364 -60.8068 -60.8068 -60.7913 -60.7913 -60.7853 -60.7853 -58.3569 -58.3569 -31.5049 -31.5049 -31.4943 -31.4943 -31.4871 -31.4871 -31.4238 -31.4238 -31.3959 -31.3959 -31.3746 -31.3746 -27.7097 -27.7097 -27.6848 -27.6848 -27.6688 -27.6688 -27.5923 -27.5923 -27.5779 -27.5779 -27.5752 -27.5752 -27.5435 -27.5435 -27.4956 -27.4956 -27.4844 -27.4844 -27.4628 -27.4628 -27.4365 -27.4365 -27.4154 -27.4154 -25.2979 -25.2979 -25.0134 -25.0134 -25.0058 -25.0058 4.8187 4.8187 5.1442 5.1442 6.0266 6.0266 6.2677 6.2677 10.5209 10.5209 10.8709 10.8709 11.0721 11.0721 11.4304 11.4304 11.6283 11.6283 12.1225 12.1225 12.3625 12.3625 12.6736 12.6736 13.0319 13.0319 13.1271 13.1271 13.4188 13.4188 13.4463 13.4463 13.5504 13.5504 13.6081 13.6081 13.7470 13.7470 14.0860 14.0860 14.2511 14.2511 14.4765 14.4765 14.7395 14.7395 15.0959 15.0959 15.2040 15.2040 15.3541 15.3541 15.3985 15.3985 15.4888 15.4888 15.6823 15.6823 15.9333 15.9333 16.1693 16.1693 16.2040 16.2040 16.3624 16.3624 16.4464 16.4464 16.5815 16.5815 17.3285 17.3285 17.4199 17.4199 17.6628 17.6628 18.0887 18.0887 18.6337 18.6337 19.6217 19.6217 19.7770 19.7770 19.9744 19.9744 20.7653 20.7653 20.9358 20.9358 21.4548 21.4548 21.6993 21.6993 22.1120 22.1120 23.6333 23.6333 23.6979 23.6979 23.8969 23.8970 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 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2853 ( 7762 PWs) bands (ev): -60.8496 -60.8496 -60.8372 -60.8372 -60.8356 -60.8356 -60.8075 -60.8075 -60.7917 -60.7917 -60.7867 -60.7867 -58.3569 -58.3569 -31.5004 -31.5000 -31.4933 -31.4923 -31.4864 -31.4858 -31.4280 -31.4266 -31.4014 -31.3999 -31.3798 -31.3796 -27.7132 -27.7111 -27.6863 -27.6748 -27.6667 -27.6531 -27.6156 -27.6020 -27.5884 -27.5846 -27.5823 -27.5605 -27.5397 -27.5304 -27.4987 -27.4979 -27.4894 -27.4757 -27.4742 -27.4690 -27.4501 -27.4370 -27.4115 -27.4112 -25.2981 -25.2981 -25.0133 -25.0132 -25.0065 -25.0065 4.9860 4.9869 5.2765 5.2767 6.0875 6.0950 6.3438 6.3505 10.6908 10.6916 10.9780 10.9842 11.1854 11.1898 11.4607 11.4668 11.7041 11.7269 11.7844 11.7883 12.2899 12.3015 12.3990 12.4357 12.9441 12.9707 13.0690 13.0910 13.2234 13.2338 13.3785 13.3789 13.4438 13.4488 13.6209 13.6368 13.9598 14.0009 14.0365 14.0421 14.1021 14.1534 14.3597 14.4068 14.7405 14.8071 15.0612 15.1059 15.1456 15.1813 15.1914 15.2083 15.5034 15.5118 15.6206 15.6210 15.8030 15.8434 15.8632 15.8926 16.0341 16.0704 16.1087 16.1316 16.1455 16.1693 16.5287 16.5956 17.1817 17.2702 17.4061 17.4307 17.4960 17.4964 17.8942 17.9420 17.9959 18.0185 18.5270 18.5510 19.0698 19.1750 19.6387 19.6942 19.9473 19.9724 20.0702 20.1146 20.3777 20.4320 21.1116 21.1421 22.1113 22.1129 22.9836 22.9935 23.6450 23.6797 24.1144 24.1189 24.4085 24.4418 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 1.0000 1.0000 0.9990 0.9662 0.3521 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5707 ( 7776 PWs) bands (ev): -60.8451 -60.8451 -60.8349 -60.8349 -60.8339 -60.8339 -60.8095 -60.8095 -60.7927 -60.7927 -60.7901 -60.7901 -58.3568 -58.3568 -31.4895 -31.4878 -31.4877 -31.4866 -31.4830 -31.4827 -31.4372 -31.4351 -31.4158 -31.4140 -31.3910 -31.3909 -27.7120 -27.7119 -27.6837 -27.6618 -27.6591 -27.6455 -27.6302 -27.6200 -27.5999 -27.5909 -27.5813 -27.5639 -27.5288 -27.5280 -27.5192 -27.4999 -27.4943 -27.4922 -27.4808 -27.4743 -27.4622 -27.4295 -27.4196 -27.4010 -25.2986 -25.2986 -25.0132 -25.0130 -25.0080 -25.0080 5.3990 5.3994 5.6174 5.6192 6.2341 6.2451 6.5249 6.5336 10.7636 10.7657 11.1271 11.1494 11.3672 11.3987 11.4038 11.4050 11.5163 11.5315 11.9622 11.9847 12.0045 12.0376 12.1693 12.1845 12.5096 12.5182 12.7090 12.7819 13.1790 13.1793 13.3626 13.3869 13.4374 13.4399 13.6099 13.6250 13.8134 13.8429 14.0711 14.1023 14.2459 14.3227 14.5507 14.6106 14.6960 14.7296 14.8826 14.8953 14.9630 15.0023 15.3631 15.4581 15.5166 15.6641 15.7178 15.7250 15.7944 15.8044 15.8484 15.8649 15.9995 16.0872 16.1898 16.2232 16.2794 16.3620 16.4870 16.5790 17.1424 17.1858 17.2597 17.2811 17.3842 17.4847 17.8611 17.9384 18.3196 18.3892 18.7166 18.7652 18.8508 18.9105 19.0030 19.0558 19.7803 19.8020 20.1730 20.2067 20.4347 20.4708 21.0871 21.1062 21.5190 21.5200 23.0018 23.0142 23.1097 23.1251 23.4935 23.5270 23.7193 23.7291 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 1.0000 1.0000 0.9999 0.9738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8560 ( 7776 PWs) bands (ev): -60.8410 -60.8410 -60.8327 -60.8327 -60.8325 -60.8325 -60.8115 -60.8115 -60.7936 -60.7936 -60.7933 -60.7933 -58.3567 -58.3567 -31.4843 -31.4831 -31.4824 -31.4820 -31.4656 -31.4650 -31.4453 -31.4440 -31.4372 -31.4360 -31.3995 -31.3994 -27.7088 -27.7074 -27.6776 -27.6658 -27.6587 -27.6557 -27.6263 -27.6233 -27.5960 -27.5898 -27.5775 -27.5627 -27.5449 -27.5389 -27.5313 -27.5129 -27.5010 -27.4921 -27.4841 -27.4832 -27.4572 -27.4374 -27.4100 -27.4006 -25.2990 -25.2990 -25.0130 -25.0129 -25.0092 -25.0092 5.7506 5.7507 5.9903 5.9925 6.3570 6.3630 6.6770 6.6811 10.4979 10.5016 10.6525 10.6560 11.3972 11.4087 11.5565 11.5656 11.7642 11.7831 11.8151 11.8226 11.9883 12.0217 12.1188 12.1188 12.2455 12.2552 12.9019 12.9369 13.0076 13.0157 13.5012 13.5099 13.5263 13.5400 13.7222 13.7417 13.7685 13.7814 14.0294 14.0911 14.3353 14.4017 14.4572 14.5455 14.6276 14.7725 15.0456 15.0639 15.3248 15.3278 15.5318 15.5358 15.6423 15.6648 15.7809 15.7972 15.8478 15.8493 16.0241 16.0359 16.0791 16.0877 16.0948 16.1643 16.2150 16.2574 16.2843 16.3441 16.5656 16.6243 16.7581 16.8121 16.8979 16.9008 18.1252 18.1902 18.2093 18.2394 18.5464 18.5768 19.3946 19.4365 19.4830 19.4937 19.9180 19.9351 20.1817 20.2134 20.2492 20.3116 21.0199 21.0233 21.3888 21.3956 21.9784 21.9892 22.6453 22.6477 23.0043 23.0089 23.1172 23.1267 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 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 0.4330-0.0000 ( 7758 PWs) bands (ev): -60.8514 -60.8514 -60.8382 -60.8382 -60.8364 -60.8364 -60.8068 -60.8068 -60.7913 -60.7913 -60.7853 -60.7853 -58.3569 -58.3569 -31.5050 -31.5047 -31.4942 -31.4941 -31.4881 -31.4868 -31.4243 -31.4225 -31.3967 -31.3961 -31.3746 -31.3743 -27.7136 -27.7015 -27.6841 -27.6833 -27.6811 -27.6665 -27.5939 -27.5878 -27.5809 -27.5763 -27.5760 -27.5625 -27.5441 -27.5378 -27.5268 -27.4925 -27.4853 -27.4797 -27.4609 -27.4511 -27.4406 -27.4272 -27.4247 -27.4154 -25.2979 -25.2979 -25.0133 -25.0133 -25.0058 -25.0058 4.7763 4.7798 5.2339 5.2388 5.9073 5.9189 6.3242 6.3253 10.6230 10.6263 10.7505 10.7690 11.1298 11.1414 11.3133 11.3459 11.7310 11.7478 12.0859 12.0888 12.4349 12.4495 12.6446 12.6649 12.7956 12.8912 13.0540 13.0819 13.2922 13.2993 13.4126 13.4177 13.6080 13.6493 13.7250 13.7587 13.9656 13.9713 14.0686 14.0898 14.3290 14.3844 14.4655 14.4961 14.5640 14.6114 14.8730 14.9456 15.0934 15.1532 15.3060 15.3225 15.3452 15.4001 15.4926 15.5092 15.8176 15.8567 15.9073 15.9987 16.1382 16.1691 16.2354 16.2648 16.3669 16.4581 16.5454 16.6257 16.7186 16.7504 17.0485 17.0600 17.3504 17.3869 17.6208 17.6536 18.1233 18.2123 18.7015 18.7133 19.3663 19.4159 19.8459 19.8950 20.0669 20.1545 20.6200 20.6630 20.6695 20.7313 21.4725 21.4933 21.9330 21.9449 22.5277 22.5321 23.0074 23.0079 23.5773 23.5899 23.8335 23.8509 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 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 k = 0.2500 0.4330 0.2853 ( 7769 PWs) bands (ev): -60.8496 -60.8496 -60.8372 -60.8372 -60.8357 -60.8357 -60.8075 -60.8075 -60.7917 -60.7917 -60.7867 -60.7867 -58.3569 -58.3569 -31.5003 -31.4999 -31.4929 -31.4923 -31.4871 -31.4859 -31.4278 -31.4262 -31.4014 -31.4006 -31.3797 -31.3795 -27.7156 -27.7068 -27.6869 -27.6744 -27.6698 -27.6543 -27.6142 -27.5995 -27.5897 -27.5886 -27.5811 -27.5468 -27.5375 -27.5297 -27.5245 -27.4997 -27.4830 -27.4758 -27.4715 -27.4630 -27.4521 -27.4311 -27.4192 -27.4087 -25.2981 -25.2981 -25.0133 -25.0132 -25.0065 -25.0065 4.9456 4.9487 5.3590 5.3641 5.9931 6.0034 6.3889 6.3922 10.7488 10.7570 10.8893 10.9068 11.1958 11.2090 11.4279 11.4643 11.7901 11.8171 11.9011 11.9052 12.1984 12.2325 12.3691 12.3867 12.7448 12.7646 13.0075 13.0586 13.2769 13.3151 13.3591 13.3757 13.5286 13.5438 13.5809 13.6092 13.9085 13.9426 14.0244 14.0889 14.2120 14.2880 14.5577 14.5960 14.8163 14.8399 14.8605 14.9590 15.0223 15.0484 15.0998 15.1779 15.4405 15.4952 15.5432 15.6165 15.6904 15.7369 15.8476 15.9338 16.0946 16.1319 16.1915 16.2699 16.4226 16.4676 16.5889 16.6189 17.0235 17.0424 17.3032 17.3373 17.4885 17.5634 17.9559 17.9772 18.0959 18.1900 18.4322 18.4834 19.2559 19.2641 19.4431 19.4915 19.7516 19.8073 20.2092 20.3295 20.4280 20.4735 20.7864 20.8643 22.7104 22.7254 22.8308 22.8586 23.8597 23.8675 24.0155 24.0449 24.1497 24.1731 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 1.0000 1.0000 0.9113 0.6816 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5707 ( 7768 PWs) bands (ev): -60.8451 -60.8451 -60.8348 -60.8348 -60.8340 -60.8340 -60.8094 -60.8094 -60.7927 -60.7927 -60.7901 -60.7901 -58.3568 -58.3568 -31.4892 -31.4881 -31.4873 -31.4866 -31.4835 -31.4828 -31.4365 -31.4354 -31.4155 -31.4146 -31.3909 -31.3909 -27.7138 -27.7101 -27.6829 -27.6611 -27.6594 -27.6444 -27.6376 -27.6115 -27.6026 -27.5935 -27.5843 -27.5547 -27.5341 -27.5212 -27.5153 -27.5102 -27.5024 -27.4872 -27.4830 -27.4712 -27.4591 -27.4266 -27.4227 -27.4013 -25.2986 -25.2986 -25.0132 -25.0130 -25.0080 -25.0080 5.3686 5.3702 5.6721 5.6781 6.1944 6.2022 6.5382 6.5445 10.7474 10.7562 11.0564 11.0666 11.3097 11.3160 11.6316 11.6624 11.6927 11.7229 11.8425 11.8769 11.9316 11.9673 12.1445 12.1636 12.4301 12.4447 12.7091 12.7198 13.1883 13.2257 13.3158 13.3483 13.4431 13.4524 13.5882 13.5948 13.8201 13.8332 14.1536 14.2171 14.3555 14.3669 14.4668 14.4976 14.5921 14.6539 14.9108 14.9726 15.0394 15.0784 15.3403 15.3860 15.4701 15.5116 15.6861 15.7055 15.7631 15.7936 15.9913 16.0146 16.0853 16.1043 16.2138 16.2302 16.3545 16.4273 16.5277 16.5478 16.9804 17.0083 17.1725 17.2085 17.5445 17.5579 18.0090 18.0375 18.1110 18.1373 18.7540 18.7728 19.0415 19.1065 19.1438 19.2092 19.7344 19.7568 19.9215 19.9621 20.3666 20.4934 20.7996 20.8778 21.9574 21.9721 22.5521 22.5729 23.2370 23.2686 23.6703 23.6873 23.8380 23.8568 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 1.0000 1.0000 0.1712 0.0248 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 k = 0.2500 0.4330 0.8560 ( 7786 PWs) bands (ev): -60.8410 -60.8410 -60.8326 -60.8326 -60.8325 -60.8325 -60.8115 -60.8115 -60.7936 -60.7936 -60.7933 -60.7933 -58.3567 -58.3567 -31.4841 -31.4829 -31.4826 -31.4822 -31.4655 -31.4651 -31.4449 -31.4443 -31.4369 -31.4363 -31.3995 -31.3994 -27.7096 -27.7070 -27.6743 -27.6673 -27.6621 -27.6499 -27.6383 -27.6151 -27.5991 -27.5923 -27.5683 -27.5598 -27.5439 -27.5396 -27.5369 -27.5100 -27.5041 -27.5007 -27.4895 -27.4676 -27.4600 -27.4346 -27.4137 -27.3994 -25.2990 -25.2990 -25.0130 -25.0129 -25.0092 -25.0092 5.7462 5.7467 5.9914 5.9975 6.3717 6.3753 6.6619 6.6685 10.4997 10.5067 10.6442 10.6476 11.3965 11.4115 11.5874 11.6179 11.7023 11.7152 11.8681 11.8768 11.9616 11.9817 12.1688 12.1777 12.3001 12.3058 12.7355 12.7917 12.9403 13.0197 13.5147 13.5228 13.6027 13.6110 13.6970 13.7042 13.7169 13.7307 14.1342 14.1530 14.3874 14.4387 14.5492 14.5524 14.7069 14.7242 15.0069 15.0381 15.1638 15.2320 15.4429 15.5241 15.5761 15.6465 15.7489 15.8480 15.8707 15.9168 15.9762 16.0523 16.0595 16.0993 16.1456 16.1999 16.2470 16.2801 16.3000 16.3395 16.5007 16.5507 16.7408 16.7807 17.2118 17.2467 17.8408 17.9026 18.2459 18.2618 18.6775 18.6971 19.1802 19.2987 19.4983 19.5159 19.8673 19.9336 20.2105 20.3054 20.5032 20.5919 20.8983 20.9053 21.1571 21.1684 21.7300 21.7625 22.7481 22.7591 23.2248 23.2553 23.6795 23.6836 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 1.0000 1.0000 1.0000 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.9876 ev ! total energy = -1542.34895256 Ry Harris-Foulkes estimate = -1542.34895255 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -579.90443442 Ry hartree contribution = 366.27309863 Ry xc contribution = -214.41892543 Ry ewald contribution = -1114.29836359 Ry smearing contrib. (-TS) = -0.00032775 Ry convergence has been achieved in 12 iterations Writing output data file MgxP2Rh3x2.save init_run : 13.01s CPU 33.24s WALL ( 1 calls) electrons : 419.06s CPU 429.53s WALL ( 1 calls) Called by init_run: wfcinit : 7.96s CPU 8.70s WALL ( 1 calls) potinit : 1.15s CPU 4.14s WALL ( 1 calls) Called by electrons: c_bands : 360.21s CPU 367.41s WALL ( 13 calls) sum_band : 46.94s CPU 48.19s WALL ( 13 calls) v_of_rho : 0.21s CPU 1.70s WALL ( 13 calls) v_h : 0.01s CPU 0.07s WALL ( 13 calls) v_xc : 0.19s CPU 1.05s WALL ( 13 calls) newd : 11.38s CPU 11.77s WALL ( 13 calls) mix_rho : 0.58s CPU 1.43s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.46s WALL ( 432 calls) cegterg : 349.99s CPU 356.93s WALL ( 208 calls) Called by sum_band: sum_band:bec : 6.49s CPU 6.60s WALL ( 208 calls) addusdens : 4.00s CPU 4.07s WALL ( 13 calls) Called by *egterg: h_psi : 146.67s CPU 148.53s WALL ( 774 calls) s_psi : 25.86s CPU 26.13s WALL ( 774 calls) g_psi : 0.22s CPU 0.26s WALL ( 550 calls) cdiaghg : 118.85s CPU 119.61s WALL ( 742 calls) cegterg:over : 27.12s CPU 27.21s WALL ( 550 calls) cegterg:upda : 7.13s CPU 7.16s WALL ( 550 calls) cegterg:last : 4.70s CPU 4.72s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 99.78s CPU 100.84s WALL ( 774 calls) h_psi:vnl : 46.53s CPU 47.30s WALL ( 774 calls) add_vuspsi : 19.48s CPU 20.15s WALL ( 774 calls) General routines calbec : 38.02s CPU 38.10s WALL ( 982 calls) fft : 1.47s CPU 3.36s WALL ( 397 calls) ffts : 0.11s CPU 0.20s WALL ( 104 calls) fftw : 116.07s CPU 117.51s WALL ( 373436 calls) interpolate : 0.23s CPU 0.35s WALL ( 104 calls) Parallel routines fft_scatter : 75.51s CPU 76.37s WALL ( 373937 calls) PWSCF : 7m24.03s CPU 8m34.31s WALL This run was terminated on: 7:24:35 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=