Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 6 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 52 14 2555 2098 303 Max 60 53 15 2561 2115 307 Sum 4267 3757 1039 184061 151669 21883 bravais-lattice index = 14 lattice parameter (alat) = 13.0417 a.u. unit-cell volume = 1568.5052 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.041683 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 184061 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 151669 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 542, 180) NL pseudopotentials 1.97 Mb ( 271, 476) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2556) G-vector shells 0.01 Mb ( 841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.95 Mb ( 542, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.61 Mb ( 476, 2, 180) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 149.99719, renormalised to 150.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 77.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 31.4 secs total energy = -1633.14690326 Ry Harris-Foulkes estimate = -1636.22330579 Ry estimated scf accuracy < 3.67411497 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.2 total cpu time spent up to now is 57.0 secs total energy = -1630.64688816 Ry Harris-Foulkes estimate = -1647.36925300 Ry estimated scf accuracy < 75.21958969 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 81.6 secs total energy = -1635.79875827 Ry Harris-Foulkes estimate = -1636.49629903 Ry estimated scf accuracy < 6.07318188 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 1.0 total cpu time spent up to now is 96.5 secs total energy = -1635.65114711 Ry Harris-Foulkes estimate = -1635.97179331 Ry estimated scf accuracy < 1.48608845 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 112.6 secs total energy = -1635.70138425 Ry Harris-Foulkes estimate = -1635.98630310 Ry estimated scf accuracy < 2.39984164 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-04, avg # of iterations = 1.1 total cpu time spent up to now is 128.0 secs total energy = -1635.85231954 Ry Harris-Foulkes estimate = -1635.89706278 Ry estimated scf accuracy < 0.29505713 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.2 total cpu time spent up to now is 143.1 secs total energy = -1635.87857255 Ry Harris-Foulkes estimate = -1635.88775548 Ry estimated scf accuracy < 0.10639731 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 157.9 secs total energy = -1635.88273178 Ry Harris-Foulkes estimate = -1635.88295754 Ry estimated scf accuracy < 0.00107052 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 7.3 total cpu time spent up to now is 181.3 secs total energy = -1635.88293458 Ry Harris-Foulkes estimate = -1635.88299817 Ry estimated scf accuracy < 0.00041752 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 1.3 total cpu time spent up to now is 196.3 secs total energy = -1635.88295169 Ry Harris-Foulkes estimate = -1635.88296253 Ry estimated scf accuracy < 0.00003490 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.5 total cpu time spent up to now is 214.5 secs total energy = -1635.88295294 Ry Harris-Foulkes estimate = -1635.88297034 Ry estimated scf accuracy < 0.00019262 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 230.6 secs total energy = -1635.88296149 Ry Harris-Foulkes estimate = -1635.88296152 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-11, avg # of iterations = 3.9 total cpu time spent up to now is 256.6 secs total energy = -1635.88296157 Ry Harris-Foulkes estimate = -1635.88296158 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 273.8 secs total energy = -1635.88296157 Ry Harris-Foulkes estimate = -1635.88296158 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-12, avg # of iterations = 1.1 total cpu time spent up to now is 289.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18907 PWs) bands (ev): -80.1427 -80.1427 -80.1422 -80.1422 -67.2168 -67.2168 -67.2143 -67.2143 -67.2143 -67.2143 -67.2143 -67.2143 -45.8291 -45.8291 -45.8291 -45.8291 -44.0954 -44.0954 -44.0954 -44.0954 -44.0954 -44.0954 -44.0954 -44.0954 -37.8314 -37.8314 -37.8312 -37.8312 -37.8311 -37.8311 -37.8189 -37.8189 -33.9534 -33.9534 -33.9533 -33.9533 -33.9388 -33.9388 -33.9382 -33.9382 -33.9382 -33.9382 -33.9259 -33.9259 -33.9010 -33.9010 -33.9010 -33.9010 -3.4756 -3.4756 -1.8032 -1.8032 -1.8005 -1.8005 -1.8005 -1.8005 -1.7998 -1.7998 -1.5720 -1.5720 -1.5720 -1.5720 -1.5715 -1.5715 4.0510 4.0510 4.7860 4.7860 4.7860 4.7860 4.7956 4.7956 5.5498 5.5498 6.0199 6.0199 6.0199 6.0199 6.1165 6.1165 6.1165 6.1165 6.5640 6.5640 6.5640 6.5640 6.5857 6.5857 6.7733 6.7733 6.7733 6.7733 6.8010 6.8010 7.9528 7.9528 7.9528 7.9528 8.0137 8.0137 8.3793 8.3793 8.3793 8.3793 8.9582 8.9582 9.0507 9.0507 9.0507 9.0507 9.1685 9.1685 9.2630 9.2630 9.2631 9.2631 9.3491 9.3491 9.5105 9.5105 9.5449 9.5449 9.5449 9.5449 9.8716 9.8716 9.8716 9.8716 9.9428 9.9428 10.2238 10.2238 10.2316 10.2316 10.2316 10.2316 10.3746 10.3746 10.3746 10.3746 10.6368 10.6368 10.6368 10.6368 10.7101 10.7101 10.7101 10.7101 10.7134 10.7134 12.1107 12.1107 12.1132 12.1132 12.1132 12.1132 13.8550 13.8550 13.8550 13.8550 13.8881 13.8881 14.2733 14.2733 14.2733 14.2733 14.4260 14.4260 14.4260 14.4260 14.4482 14.4482 16.0139 16.0139 16.0460 16.0460 16.0460 16.0460 16.0484 16.0484 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 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 18948 PWs) bands (ev): -80.1428 -80.1428 -80.1426 -80.1426 -67.2166 -67.2166 -67.2146 -67.2146 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0955 -44.0955 -44.0955 -44.0955 -44.0954 -44.0954 -44.0954 -44.0954 -37.8314 -37.8314 -37.8312 -37.8312 -37.8300 -37.8300 -37.8201 -37.8201 -33.9531 -33.9531 -33.9510 -33.9510 -33.9402 -33.9402 -33.9383 -33.9383 -33.9361 -33.9361 -33.9244 -33.9244 -33.9056 -33.9056 -33.9014 -33.9014 -3.2974 -3.2974 -2.0520 -2.0520 -1.8167 -1.8167 -1.8051 -1.8051 -1.7987 -1.7987 -1.6296 -1.6296 -1.5803 -1.5803 -1.5730 -1.5730 4.3761 4.3761 5.0169 5.0169 5.0224 5.0224 5.2109 5.2109 5.6107 5.6107 5.9538 5.9538 5.9539 5.9539 6.0075 6.0075 6.0110 6.0110 6.5102 6.5102 6.5121 6.5121 6.5303 6.5303 6.6243 6.6243 6.9657 6.9657 6.9813 6.9813 7.5295 7.5295 7.6700 7.6700 7.7373 7.7373 8.0704 8.0704 8.1013 8.1013 8.4728 8.4728 9.0681 9.0681 9.0854 9.0854 9.2069 9.2069 9.2099 9.2099 9.2264 9.2264 9.2438 9.2438 9.6264 9.6264 9.6285 9.6285 9.7019 9.7019 9.8851 9.8851 10.0001 10.0001 10.0301 10.0301 10.2052 10.2052 10.3124 10.3124 10.4311 10.4311 10.4678 10.4678 10.5239 10.5239 10.6367 10.6367 10.6392 10.6392 10.8583 10.8583 10.9928 10.9928 10.9979 10.9979 11.8914 11.8914 12.0301 12.0301 12.0313 12.0313 13.4802 13.4802 13.4998 13.4998 13.5343 13.5343 13.7419 13.7419 13.9254 13.9254 13.9290 13.9290 14.1239 14.1239 14.1723 14.1723 16.4559 16.4559 16.6129 16.6129 16.6159 16.6159 16.8359 16.8359 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 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 18936 PWs) bands (ev): -80.1428 -80.1428 -80.1425 -80.1425 -67.2162 -67.2162 -67.2149 -67.2149 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -37.8314 -37.8314 -37.8312 -37.8312 -37.8281 -37.8281 -37.8219 -37.8219 -33.9529 -33.9529 -33.9460 -33.9460 -33.9448 -33.9448 -33.9383 -33.9383 -33.9336 -33.9336 -33.9177 -33.9177 -33.9151 -33.9151 -33.9018 -33.9018 -2.9750 -2.9750 -2.4759 -2.4759 -1.8366 -1.8366 -1.8102 -1.8102 -1.7971 -1.7971 -1.6425 -1.6425 -1.5885 -1.5885 -1.5740 -1.5740 4.8704 4.8704 5.3407 5.3407 5.3436 5.3436 5.4703 5.4703 5.7338 5.7338 5.9011 5.9011 5.9159 5.9159 5.9211 5.9211 5.9335 5.9335 6.4575 6.4575 6.5486 6.5486 6.5586 6.5586 6.6850 6.6850 6.7387 6.7387 6.8520 6.8520 6.9535 6.9535 7.5876 7.5876 7.6652 7.6652 7.7262 7.7262 7.8629 7.8629 7.8924 7.8924 9.1068 9.1068 9.1071 9.1071 9.1131 9.1131 9.1196 9.1196 9.2204 9.2204 9.4152 9.4152 9.7566 9.7566 9.7656 9.7656 9.7658 9.7658 9.8862 9.8862 10.0764 10.0764 10.1163 10.1163 10.1166 10.1166 10.2666 10.2666 10.3996 10.3996 10.4797 10.4797 10.5934 10.5934 10.8777 10.8777 10.9301 10.9301 11.1913 11.1913 11.5063 11.5063 11.5623 11.5623 11.5891 11.5891 11.6073 11.6073 11.7053 11.7053 13.1302 13.1302 13.1871 13.1871 13.3334 13.3334 13.3355 13.3355 13.3457 13.3457 13.3541 13.3541 14.0160 14.0160 14.0606 14.0606 16.9311 16.9311 17.4032 17.4032 17.5789 17.5789 17.5938 17.5938 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.4566 0.4566 0.1046 0.1046 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 18948 PWs) bands (ev): -80.1428 -80.1428 -80.1426 -80.1426 -67.2166 -67.2166 -67.2146 -67.2146 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0954 -44.0954 -37.8314 -37.8314 -37.8312 -37.8312 -37.8300 -37.8300 -37.8201 -37.8201 -33.9531 -33.9531 -33.9510 -33.9510 -33.9403 -33.9403 -33.9383 -33.9383 -33.9361 -33.9361 -33.9244 -33.9244 -33.9056 -33.9056 -33.9014 -33.9014 -3.2974 -3.2974 -2.0520 -2.0520 -1.8167 -1.8167 -1.8051 -1.8051 -1.7987 -1.7987 -1.6296 -1.6296 -1.5803 -1.5803 -1.5730 -1.5730 4.3761 4.3761 5.0169 5.0169 5.0224 5.0224 5.2109 5.2109 5.6107 5.6107 5.9538 5.9538 5.9539 5.9539 6.0075 6.0075 6.0109 6.0109 6.5102 6.5102 6.5121 6.5121 6.5303 6.5303 6.6243 6.6243 6.9657 6.9657 6.9813 6.9813 7.5295 7.5295 7.6700 7.6700 7.7373 7.7373 8.0704 8.0704 8.1013 8.1013 8.4728 8.4728 9.0681 9.0681 9.0854 9.0854 9.2069 9.2069 9.2099 9.2099 9.2264 9.2264 9.2438 9.2438 9.6264 9.6264 9.6285 9.6285 9.7019 9.7019 9.8851 9.8851 10.0001 10.0001 10.0301 10.0301 10.2052 10.2052 10.3124 10.3124 10.4311 10.4311 10.4678 10.4678 10.5239 10.5239 10.6367 10.6367 10.6392 10.6392 10.8583 10.8583 10.9928 10.9928 10.9979 10.9979 11.8914 11.8914 12.0301 12.0301 12.0313 12.0313 13.4802 13.4802 13.4998 13.4998 13.5343 13.5343 13.7419 13.7419 13.9254 13.9254 13.9290 13.9290 14.1239 14.1239 14.1723 14.1723 16.4559 16.4559 16.6129 16.6129 16.6159 16.6159 16.8359 16.8359 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 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.2041 ( 18982 PWs) bands (ev): -80.1430 -80.1430 -80.1429 -80.1429 -67.2164 -67.2164 -67.2147 -67.2147 -67.2143 -67.2143 -67.2143 -67.2143 -45.8293 -45.8293 -45.8292 -45.8292 -44.0956 -44.0956 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -37.8314 -37.8314 -37.8313 -37.8313 -37.8295 -37.8295 -37.8206 -37.8206 -33.9517 -33.9517 -33.9516 -33.9516 -33.9397 -33.9397 -33.9396 -33.9396 -33.9346 -33.9346 -33.9246 -33.9246 -33.9047 -33.9047 -33.9037 -33.9037 -3.2371 -3.2371 -2.0439 -2.0439 -1.8488 -1.8488 -1.8081 -1.8081 -1.8059 -1.8059 -1.6956 -1.6956 -1.5861 -1.5861 -1.5827 -1.5827 4.4796 4.4796 5.0949 5.0949 5.1913 5.1913 5.1986 5.1986 5.6570 5.6570 5.7949 5.7949 5.8758 5.8758 6.1242 6.1242 6.2416 6.2416 6.4032 6.4032 6.4041 6.4041 6.5584 6.5584 6.8096 6.8096 6.8212 6.8212 7.1952 7.1952 7.4693 7.4693 7.5716 7.5716 7.6497 7.6497 7.6960 7.6960 8.1747 8.1747 8.5310 8.5310 8.5469 8.5469 8.9200 8.9200 9.2186 9.2186 9.2951 9.2951 9.3027 9.3027 9.5640 9.5640 9.6030 9.6030 9.6056 9.6056 9.7104 9.7104 9.8288 9.8288 10.0061 10.0061 10.0516 10.0516 10.1821 10.1821 10.4097 10.4097 10.4439 10.4439 10.4929 10.4929 10.5286 10.5286 10.7120 10.7120 10.7413 10.7413 10.8153 10.8153 10.8281 10.8281 11.3539 11.3539 11.6139 11.6139 12.0436 12.0436 12.0669 12.0669 13.2398 13.2398 13.2574 13.2574 13.2853 13.2853 13.4946 13.4946 13.8184 13.8184 14.0662 14.0662 14.1833 14.1833 14.2023 14.2023 16.6591 16.6591 17.0299 17.0299 17.0479 17.0479 17.0623 17.0623 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 18953 PWs) bands (ev): -80.1428 -80.1428 -80.1426 -80.1426 -67.2160 -67.2160 -67.2151 -67.2151 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0956 -44.0956 -44.0955 -44.0955 -44.0955 -44.0955 -44.0954 -44.0954 -37.8313 -37.8313 -37.8312 -37.8312 -37.8273 -37.8273 -37.8228 -37.8228 -33.9515 -33.9515 -33.9475 -33.9475 -33.9436 -33.9436 -33.9393 -33.9393 -33.9313 -33.9313 -33.9208 -33.9208 -33.9121 -33.9121 -33.9040 -33.9040 -2.8996 -2.8996 -2.3892 -2.3892 -2.0352 -2.0352 -1.8453 -1.8453 -1.8160 -1.8160 -1.6171 -1.6171 -1.5811 -1.5811 -1.5715 -1.5715 4.9737 4.9737 5.3238 5.3238 5.5162 5.5162 5.5484 5.5484 5.6810 5.6810 5.7770 5.7770 6.0272 6.0272 6.0506 6.0506 6.0993 6.0993 6.3422 6.3422 6.4281 6.4281 6.5460 6.5460 6.7023 6.7023 6.8308 6.8308 6.8742 6.8742 7.2886 7.2886 7.3853 7.3853 7.4677 7.4677 7.6268 7.6268 7.6742 7.6742 8.2670 8.2670 8.4802 8.4802 8.5376 8.5376 9.1081 9.1081 9.2905 9.2905 9.5364 9.5364 9.6146 9.6146 9.6374 9.6374 9.7731 9.7731 9.8142 9.8142 9.8712 9.8712 9.9889 9.9889 10.1043 10.1043 10.1437 10.1437 10.3091 10.3091 10.4570 10.4570 10.5200 10.5200 10.5883 10.5883 11.0280 11.0280 11.0892 11.0892 11.1242 11.1242 11.1861 11.1861 11.2551 11.2551 11.5847 11.5847 11.8255 11.8255 11.9302 11.9302 12.8337 12.8337 12.9368 12.9368 12.9720 12.9720 13.4247 13.4247 13.4923 13.4923 13.5393 13.5393 13.5917 13.5917 14.0580 14.0580 17.5937 17.5937 17.8102 17.8102 17.9921 17.9921 18.1540 18.1540 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1387 0.1387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 18981 PWs) bands (ev): -80.1429 -80.1429 -80.1429 -80.1429 -67.2162 -67.2162 -67.2149 -67.2149 -67.2143 -67.2143 -67.2143 -67.2143 -45.8293 -45.8293 -45.8292 -45.8292 -44.0956 -44.0956 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -37.8314 -37.8314 -37.8312 -37.8312 -37.8282 -37.8282 -37.8220 -37.8220 -33.9521 -33.9521 -33.9484 -33.9484 -33.9428 -33.9428 -33.9388 -33.9388 -33.9329 -33.9329 -33.9214 -33.9214 -33.9109 -33.9109 -33.9029 -33.9029 -3.0334 -3.0334 -2.2529 -2.2529 -2.0337 -2.0337 -1.8398 -1.8398 -1.8117 -1.8117 -1.5902 -1.5902 -1.5753 -1.5753 -1.5664 -1.5664 4.8006 4.8006 5.2938 5.2938 5.3528 5.3528 5.5525 5.5525 5.7859 5.7859 5.8085 5.8085 5.8635 5.8635 5.9608 5.9608 5.9813 5.9813 6.4103 6.4103 6.4373 6.4373 6.4730 6.4730 6.5467 6.5467 7.0156 7.0156 7.1956 7.1956 7.2390 7.2390 7.3677 7.3677 7.4934 7.4934 7.6615 7.6615 8.0452 8.0452 8.2499 8.2499 8.5077 8.5077 8.6628 8.6628 9.1537 9.1537 9.2041 9.2041 9.4862 9.4862 9.5961 9.5961 9.6347 9.6347 9.7184 9.7184 9.8497 9.8497 9.8856 9.8856 9.9997 9.9997 10.1302 10.1302 10.1741 10.1741 10.2645 10.2645 10.4423 10.4423 10.4571 10.4571 10.5829 10.5829 10.7557 10.7557 11.0685 11.0685 11.1051 11.1051 11.2668 11.2668 11.3262 11.3262 11.6214 11.6214 11.6584 11.6584 12.0350 12.0350 13.1747 13.1747 13.2048 13.2048 13.2541 13.2541 13.2943 13.2943 13.4755 13.4755 13.5485 13.5485 13.7605 13.7605 13.9029 13.9029 17.2433 17.2433 17.4284 17.4284 17.5368 17.5368 17.8385 17.8385 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0007 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 = 0.0000-0.5774 0.2041 ( 18936 PWs) bands (ev): -80.1428 -80.1428 -80.1425 -80.1425 -67.2162 -67.2162 -67.2150 -67.2150 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0954 -44.0954 -37.8314 -37.8314 -37.8312 -37.8312 -37.8281 -37.8281 -37.8219 -37.8219 -33.9529 -33.9529 -33.9460 -33.9460 -33.9448 -33.9448 -33.9383 -33.9383 -33.9336 -33.9336 -33.9177 -33.9177 -33.9151 -33.9151 -33.9018 -33.9018 -2.9750 -2.9750 -2.4759 -2.4759 -1.8366 -1.8366 -1.8102 -1.8102 -1.7971 -1.7971 -1.6425 -1.6425 -1.5885 -1.5885 -1.5740 -1.5740 4.8704 4.8704 5.3407 5.3407 5.3436 5.3436 5.4703 5.4703 5.7338 5.7338 5.9011 5.9011 5.9159 5.9159 5.9211 5.9211 5.9335 5.9335 6.4575 6.4575 6.5486 6.5486 6.5586 6.5586 6.6850 6.6850 6.7387 6.7387 6.8520 6.8520 6.9535 6.9535 7.5876 7.5876 7.6652 7.6652 7.7262 7.7262 7.8629 7.8629 7.8924 7.8924 9.1068 9.1068 9.1071 9.1071 9.1131 9.1131 9.1196 9.1196 9.2204 9.2204 9.4152 9.4152 9.7566 9.7566 9.7656 9.7656 9.7658 9.7658 9.8862 9.8862 10.0764 10.0764 10.1163 10.1163 10.1166 10.1166 10.2666 10.2666 10.3996 10.3996 10.4797 10.4797 10.5934 10.5934 10.8777 10.8777 10.9301 10.9301 11.1913 11.1913 11.5063 11.5063 11.5623 11.5623 11.5891 11.5891 11.6073 11.6073 11.7053 11.7053 13.1302 13.1302 13.1871 13.1871 13.3334 13.3334 13.3355 13.3355 13.3457 13.3457 13.3541 13.3541 14.0160 14.0160 14.0607 14.0607 16.9311 16.9311 17.4032 17.4032 17.5789 17.5789 17.5938 17.5938 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.4565 0.4565 0.1046 0.1046 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 18953 PWs) bands (ev): -80.1428 -80.1428 -80.1426 -80.1426 -67.2160 -67.2160 -67.2151 -67.2151 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0954 -44.0954 -37.8313 -37.8313 -37.8312 -37.8312 -37.8273 -37.8273 -37.8228 -37.8228 -33.9515 -33.9515 -33.9475 -33.9475 -33.9437 -33.9437 -33.9393 -33.9393 -33.9313 -33.9313 -33.9208 -33.9208 -33.9121 -33.9121 -33.9040 -33.9040 -2.8996 -2.8996 -2.3892 -2.3892 -2.0352 -2.0352 -1.8453 -1.8453 -1.8160 -1.8160 -1.6171 -1.6171 -1.5811 -1.5811 -1.5715 -1.5715 4.9737 4.9737 5.3238 5.3238 5.5162 5.5162 5.5484 5.5484 5.6810 5.6810 5.7770 5.7770 6.0272 6.0272 6.0506 6.0506 6.0993 6.0993 6.3422 6.3422 6.4281 6.4281 6.5460 6.5460 6.7023 6.7023 6.8308 6.8308 6.8742 6.8742 7.2886 7.2886 7.3853 7.3853 7.4677 7.4677 7.6268 7.6268 7.6742 7.6742 8.2670 8.2670 8.4802 8.4802 8.5376 8.5376 9.1081 9.1081 9.2905 9.2905 9.5364 9.5364 9.6146 9.6146 9.6374 9.6374 9.7731 9.7731 9.8142 9.8142 9.8712 9.8712 9.9889 9.9889 10.1043 10.1043 10.1437 10.1437 10.3091 10.3091 10.4570 10.4570 10.5200 10.5200 10.5884 10.5884 11.0280 11.0280 11.0892 11.0892 11.1242 11.1242 11.1861 11.1861 11.2551 11.2551 11.5847 11.5847 11.8255 11.8255 11.9302 11.9302 12.8337 12.8337 12.9368 12.9368 12.9720 12.9720 13.4247 13.4247 13.4923 13.4923 13.5393 13.5393 13.5917 13.5917 14.0580 14.0580 17.5937 17.5937 17.8102 17.8102 17.9921 17.9921 18.1540 18.1540 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1387 0.1387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 19006 PWs) bands (ev): -80.1430 -80.1430 -80.1430 -80.1430 -67.2156 -67.2156 -67.2156 -67.2156 -67.2143 -67.2143 -67.2143 -67.2143 -45.8293 -45.8293 -45.8293 -45.8293 -44.0956 -44.0956 -44.0956 -44.0956 -44.0955 -44.0955 -44.0955 -44.0955 -37.8312 -37.8312 -37.8312 -37.8312 -37.8252 -37.8252 -37.8251 -37.8251 -33.9494 -33.9494 -33.9494 -33.9494 -33.9416 -33.9416 -33.9416 -33.9416 -33.9259 -33.9259 -33.9259 -33.9259 -33.9083 -33.9083 -33.9083 -33.9083 -2.6423 -2.6423 -2.6423 -2.6423 -1.8573 -1.8573 -1.8573 -1.8573 -1.8281 -1.8281 -1.8281 -1.8281 -1.5781 -1.5781 -1.5781 -1.5781 5.1481 5.1481 5.1481 5.1481 5.6303 5.6303 5.6303 5.6303 5.6621 5.6621 5.6621 5.6621 6.3408 6.3408 6.3408 6.3408 6.4887 6.4887 6.4887 6.4887 6.6273 6.6273 6.6273 6.6273 6.6594 6.6594 6.6594 6.6594 6.7662 6.7662 6.7662 6.7662 7.1297 7.1297 7.1297 7.1297 7.6543 7.6543 7.6543 7.6543 8.1094 8.1094 8.1094 8.1094 9.0605 9.0605 9.0605 9.0605 9.4333 9.4333 9.4333 9.4333 9.6566 9.6566 9.6566 9.6566 9.7698 9.7698 9.7698 9.7698 9.8333 9.8333 9.8333 9.8333 10.0852 10.0852 10.0852 10.0852 10.4562 10.4562 10.4562 10.4562 10.7213 10.7213 10.7213 10.7213 10.7476 10.7476 10.7476 10.7476 11.3095 11.3095 11.3095 11.3095 11.5805 11.5805 11.5805 11.5805 11.7109 11.7109 11.7109 11.7109 12.6344 12.6344 12.6344 12.6344 12.7689 12.7689 12.7689 12.7689 13.8116 13.8116 13.8116 13.8116 13.9852 13.9852 13.9852 13.9852 18.1306 18.1306 18.1306 18.1306 18.4098 18.4098 18.4098 18.4098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1798 0.1798 0.1798 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 18953 PWs) bands (ev): -80.1428 -80.1428 -80.1426 -80.1426 -67.2160 -67.2160 -67.2151 -67.2151 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0954 -44.0954 -37.8313 -37.8313 -37.8312 -37.8312 -37.8273 -37.8273 -37.8228 -37.8228 -33.9515 -33.9515 -33.9475 -33.9475 -33.9437 -33.9437 -33.9393 -33.9393 -33.9313 -33.9313 -33.9208 -33.9208 -33.9122 -33.9122 -33.9040 -33.9040 -2.8996 -2.8996 -2.3892 -2.3892 -2.0352 -2.0352 -1.8453 -1.8453 -1.8160 -1.8160 -1.6171 -1.6171 -1.5810 -1.5810 -1.5715 -1.5715 4.9737 4.9737 5.3238 5.3238 5.5162 5.5162 5.5484 5.5484 5.6810 5.6810 5.7770 5.7770 6.0272 6.0272 6.0506 6.0506 6.0993 6.0993 6.3422 6.3422 6.4281 6.4281 6.5460 6.5460 6.7023 6.7023 6.8308 6.8308 6.8742 6.8742 7.2886 7.2886 7.3853 7.3853 7.4677 7.4677 7.6268 7.6268 7.6742 7.6742 8.2670 8.2670 8.4802 8.4802 8.5376 8.5376 9.1081 9.1081 9.2905 9.2905 9.5364 9.5364 9.6146 9.6146 9.6374 9.6374 9.7731 9.7731 9.8142 9.8142 9.8712 9.8712 9.9889 9.9889 10.1043 10.1043 10.1437 10.1437 10.3091 10.3091 10.4570 10.4570 10.5200 10.5200 10.5883 10.5883 11.0280 11.0280 11.0892 11.0892 11.1242 11.1242 11.1861 11.1861 11.2551 11.2551 11.5847 11.5847 11.8255 11.8255 11.9302 11.9302 12.8337 12.8337 12.9368 12.9368 12.9720 12.9720 13.4247 13.4247 13.4923 13.4923 13.5393 13.5393 13.5917 13.5917 14.0580 14.0580 17.5937 17.5937 17.8102 17.8102 17.9921 17.9921 18.1540 18.1540 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1387 0.1387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 18981 PWs) bands (ev): -80.1429 -80.1429 -80.1429 -80.1429 -67.2162 -67.2162 -67.2150 -67.2150 -67.2143 -67.2143 -67.2143 -67.2143 -45.8293 -45.8293 -45.8292 -45.8292 -44.0956 -44.0956 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -37.8314 -37.8314 -37.8312 -37.8312 -37.8282 -37.8282 -37.8220 -37.8220 -33.9521 -33.9521 -33.9484 -33.9484 -33.9428 -33.9428 -33.9388 -33.9388 -33.9329 -33.9329 -33.9214 -33.9214 -33.9109 -33.9109 -33.9029 -33.9029 -3.0334 -3.0334 -2.2529 -2.2529 -2.0337 -2.0337 -1.8398 -1.8398 -1.8117 -1.8117 -1.5902 -1.5902 -1.5753 -1.5753 -1.5664 -1.5664 4.8006 4.8006 5.2938 5.2938 5.3528 5.3528 5.5525 5.5525 5.7859 5.7859 5.8085 5.8085 5.8635 5.8635 5.9608 5.9608 5.9813 5.9813 6.4103 6.4103 6.4373 6.4373 6.4730 6.4730 6.5467 6.5467 7.0156 7.0156 7.1956 7.1956 7.2390 7.2390 7.3677 7.3677 7.4934 7.4934 7.6615 7.6615 8.0452 8.0452 8.2499 8.2499 8.5077 8.5077 8.6628 8.6628 9.1537 9.1537 9.2041 9.2041 9.4862 9.4862 9.5961 9.5961 9.6347 9.6347 9.7184 9.7184 9.8497 9.8497 9.8856 9.8856 9.9997 9.9997 10.1302 10.1302 10.1741 10.1741 10.2645 10.2645 10.4423 10.4423 10.4571 10.4571 10.5829 10.5829 10.7557 10.7557 11.0685 11.0685 11.1051 11.1051 11.2668 11.2668 11.3262 11.3262 11.6214 11.6214 11.6584 11.6584 12.0350 12.0350 13.1747 13.1747 13.2048 13.2048 13.2541 13.2541 13.2943 13.2943 13.4755 13.4755 13.5485 13.5485 13.7605 13.7605 13.9029 13.9029 17.2433 17.2433 17.4284 17.4284 17.5368 17.5368 17.8385 17.8385 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0007 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 = 0.2500-0.7217-0.2041 ( 18968 PWs) bands (ev): -80.1428 -80.1428 -80.1428 -80.1428 -67.2156 -67.2156 -67.2156 -67.2156 -67.2143 -67.2143 -67.2143 -67.2143 -45.8292 -45.8292 -45.8292 -45.8292 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0955 -44.0954 -44.0954 -37.8313 -37.8313 -37.8312 -37.8312 -37.8251 -37.8251 -37.8250 -37.8250 -33.9506 -33.9506 -33.9458 -33.9458 -33.9456 -33.9456 -33.9397 -33.9397 -33.9295 -33.9295 -33.9200 -33.9200 -33.9137 -33.9137 -33.9053 -33.9053 -2.6053 -2.6053 -2.5981 -2.5981 -2.0759 -2.0759 -2.0688 -2.0688 -1.6610 -1.6610 -1.6504 -1.6504 -1.5780 -1.5780 -1.5666 -1.5666 5.3774 5.3774 5.3792 5.3792 5.4049 5.4049 5.4176 5.4176 5.8524 5.8524 5.8675 5.8675 6.0542 6.0542 6.0886 6.0886 6.1700 6.1700 6.2112 6.2112 6.5512 6.5512 6.5562 6.5562 6.6384 6.6384 6.6626 6.6626 6.9548 6.9548 7.0306 7.0306 7.3808 7.3808 7.4196 7.4196 7.6300 7.6300 7.6685 7.6685 8.3365 8.3365 8.3492 8.3492 8.5251 8.5251 8.5373 8.5373 9.5784 9.5784 9.5940 9.5940 9.5987 9.5987 9.6000 9.6000 9.7861 9.7861 9.8018 9.8018 9.9472 9.9472 9.9934 9.9934 10.0761 10.0761 10.1369 10.1369 10.3660 10.3660 10.4084 10.4084 10.7105 10.7105 10.7559 10.7559 10.7583 10.7583 10.7987 10.7987 11.3385 11.3385 11.3815 11.3815 11.5453 11.5453 11.5738 11.5738 11.7174 11.7174 11.7501 11.7501 12.7651 12.7651 12.8154 12.8154 13.0672 13.0672 13.1070 13.1070 13.4374 13.4374 13.4487 13.4487 13.6681 13.6681 13.6775 13.6775 18.3798 18.3798 18.4107 18.4107 18.6796 18.6796 18.7151 18.7151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7446 0.7446 0.2649 0.2649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5599 ev ! total energy = -1635.88296157 Ry Harris-Foulkes estimate = -1635.88296157 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -882.17125700 Ry hartree contribution = 507.50664363 Ry xc contribution = -217.71920887 Ry ewald contribution = -1043.49833565 Ry smearing contrib. (-TS) = -0.00080368 Ry convergence has been achieved in 15 iterations Writing output data file CoxRhS2x2.save init_run : 6.28s CPU 6.42s WALL ( 1 calls) electrons : 278.15s CPU 280.02s WALL ( 1 calls) Called by init_run: wfcinit : 5.84s CPU 5.91s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 236.18s CPU 237.65s WALL ( 15 calls) sum_band : 38.88s CPU 39.23s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.15s CPU 0.16s WALL ( 16 calls) newd : 2.79s CPU 2.83s WALL ( 16 calls) mix_rho : 0.14s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.47s WALL ( 403 calls) cegterg : 228.40s CPU 229.80s WALL ( 195 calls) Called by sum_band: sum_band:bec : 3.05s CPU 3.07s WALL ( 195 calls) addusdens : 1.04s CPU 1.03s WALL ( 15 calls) Called by *egterg: h_psi : 165.11s CPU 166.43s WALL ( 701 calls) s_psi : 14.20s CPU 14.16s WALL ( 701 calls) g_psi : 0.12s CPU 0.17s WALL ( 493 calls) cdiaghg : 32.75s CPU 32.77s WALL ( 688 calls) cegterg:over : 7.82s CPU 7.82s WALL ( 493 calls) cegterg:upda : 5.63s CPU 5.57s WALL ( 493 calls) cegterg:last : 2.66s CPU 2.65s WALL ( 195 calls) cdiaghg:chol : 1.64s CPU 1.56s WALL ( 688 calls) cdiaghg:inve : 1.14s CPU 1.18s WALL ( 688 calls) cdiaghg:para : 2.49s CPU 2.50s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 140.05s CPU 141.38s WALL ( 701 calls) h_psi:vnl : 24.75s CPU 24.73s WALL ( 701 calls) add_vuspsi : 12.98s CPU 13.03s WALL ( 701 calls) General routines calbec : 16.57s CPU 16.48s WALL ( 896 calls) fft : 0.42s CPU 0.41s WALL ( 480 calls) ffts : 0.10s CPU 0.10s WALL ( 124 calls) fftw : 162.07s CPU 163.51s WALL ( 410308 calls) interpolate : 0.20s CPU 0.22s WALL ( 124 calls) Parallel routines fft_scatter : 76.50s CPU 77.55s WALL ( 410912 calls) PWSCF : 4m54.34s CPU 4m58.63s WALL This run was terminated on: 12:13: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=