Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:50:26 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 65 39 11 2964 1384 201 Max 66 40 12 2970 1402 206 Sum 4717 2857 793 213535 100373 14649 bravais-lattice index = 14 lattice parameter (alat) = 13.7098 a.u. unit-cell volume = 1822.1268 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 55.0000 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)= 13.709803 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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: /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 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Se 6.00 78.96000 Se( 1.00) Rh 17.00 102.90550 Rh( 1.00) Cu 11.00 63.54600 Cu( 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: 213535 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 100373 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 356, 166) NL pseudopotentials 0.86 Mb ( 178, 316) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2970) G-vector shells 0.01 Mb ( 959) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.61 Mb ( 356, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.60 Mb ( 316, 2, 166) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 137.99697, renormalised to 138.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 78.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 20.2 secs total energy = -1315.45475503 Ry Harris-Foulkes estimate = -1318.71156442 Ry estimated scf accuracy < 3.80663924 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 4.1 total cpu time spent up to now is 35.6 secs total energy = -1309.68084979 Ry Harris-Foulkes estimate = -1327.53240017 Ry estimated scf accuracy < 80.43147918 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.9 total cpu time spent up to now is 51.0 secs total energy = -1318.27591857 Ry Harris-Foulkes estimate = -1318.54025655 Ry estimated scf accuracy < 1.11836062 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.8 secs total energy = -1318.28917239 Ry Harris-Foulkes estimate = -1318.34125211 Ry estimated scf accuracy < 0.21780283 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.1 total cpu time spent up to now is 68.8 secs total energy = -1318.29376322 Ry Harris-Foulkes estimate = -1318.30801406 Ry estimated scf accuracy < 0.03382972 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 4.3 total cpu time spent up to now is 80.9 secs total energy = -1318.29613467 Ry Harris-Foulkes estimate = -1318.30800246 Ry estimated scf accuracy < 0.04237906 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 2.0 total cpu time spent up to now is 89.9 secs total energy = -1318.30275554 Ry Harris-Foulkes estimate = -1318.30344062 Ry estimated scf accuracy < 0.00388145 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 2.9 total cpu time spent up to now is 98.9 secs total energy = -1318.30268335 Ry Harris-Foulkes estimate = -1318.30342501 Ry estimated scf accuracy < 0.00407119 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 1.3 total cpu time spent up to now is 106.9 secs total energy = -1318.30303192 Ry Harris-Foulkes estimate = -1318.30303603 Ry estimated scf accuracy < 0.00001486 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.2 total cpu time spent up to now is 119.4 secs total energy = -1318.30303873 Ry Harris-Foulkes estimate = -1318.30304029 Ry estimated scf accuracy < 0.00000704 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 128.3 secs total energy = -1318.30303953 Ry Harris-Foulkes estimate = -1318.30303961 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.7 total cpu time spent up to now is 139.5 secs total energy = -1318.30303955 Ry Harris-Foulkes estimate = -1318.30303960 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 1.3 total cpu time spent up to now is 147.8 secs total energy = -1318.30303957 Ry Harris-Foulkes estimate = -1318.30303957 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-12, avg # of iterations = 2.9 total cpu time spent up to now is 158.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12507 PWs) bands (ev): -68.2468 -68.2468 -68.2460 -68.2460 -68.2460 -68.2460 -68.2460 -68.2460 -38.8509 -38.8509 -38.8509 -38.8509 -38.8507 -38.8507 -38.8446 -38.8446 -34.9953 -34.9953 -34.9953 -34.9953 -34.9881 -34.9881 -34.9881 -34.9881 -34.9158 -34.9158 -34.9090 -34.9090 -34.8966 -34.8966 -34.8966 -34.8966 -4.5058 -4.5058 -3.1294 -3.1294 -2.9845 -2.9845 -2.9821 -2.9821 -2.9817 -2.9817 -2.9817 -2.9817 -2.9802 -2.9802 -2.9802 -2.9802 3.1459 3.1459 3.9953 3.9953 3.9953 3.9953 4.0131 4.0131 4.1892 4.1892 5.0574 5.0574 5.0574 5.0574 5.5309 5.5309 5.5416 5.5416 5.5416 5.5416 5.6526 5.6526 5.6526 5.6526 6.0179 6.0179 6.0469 6.0469 6.0470 6.0470 6.1976 6.1976 6.1976 6.1976 6.3157 6.3157 6.9724 6.9724 6.9724 6.9724 7.5138 7.5138 7.5138 7.5138 7.5857 7.5857 7.5857 7.5857 7.7071 7.7071 7.7071 7.7071 7.7286 7.7286 7.8089 7.8089 7.8484 7.8484 7.8484 7.8484 7.9474 7.9474 8.0098 8.0098 8.2189 8.2189 8.2189 8.2189 8.3022 8.3022 8.3022 8.3022 8.4049 8.4049 8.7250 8.7250 8.7250 8.7250 8.7514 8.7514 9.0017 9.0017 9.1923 9.1923 9.1923 9.1923 10.0292 10.0292 10.4395 10.4395 10.4395 10.4395 12.3217 12.3217 12.3929 12.3929 12.3929 12.3929 12.5314 12.5314 12.5314 12.5314 12.5389 12.5389 12.6396 12.6396 12.6396 12.6396 13.6964 13.6964 13.8302 13.8302 13.8462 13.8462 13.8462 13.8462 14.2746 14.2746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12557 PWs) bands (ev): -68.2469 -68.2469 -68.2461 -68.2461 -68.2460 -68.2460 -68.2460 -68.2460 -38.8509 -38.8509 -38.8508 -38.8508 -38.8501 -38.8501 -38.8453 -38.8453 -34.9952 -34.9952 -34.9942 -34.9942 -34.9891 -34.9891 -34.9881 -34.9881 -34.9144 -34.9144 -34.9081 -34.9081 -34.8989 -34.8989 -34.8967 -34.8967 -4.3401 -4.3401 -3.3119 -3.3119 -3.1205 -3.1205 -3.0341 -3.0341 -3.0263 -3.0263 -2.9446 -2.9446 -2.9419 -2.9419 -2.9359 -2.9359 3.4762 3.4762 4.2060 4.2060 4.2181 4.2181 4.2394 4.2394 4.4538 4.4538 5.0262 5.0262 5.0309 5.0309 5.4589 5.4589 5.5161 5.5161 5.5336 5.5336 5.6643 5.6643 5.6852 5.6852 5.9387 5.9387 5.9442 5.9442 5.9751 5.9751 6.0471 6.0471 6.2631 6.2631 6.3614 6.3614 6.7616 6.7616 6.8190 6.8190 6.9538 6.9538 7.1315 7.1315 7.1543 7.1543 7.3426 7.3426 7.3693 7.3693 7.6568 7.6568 7.7889 7.7889 7.8876 7.8876 7.9669 7.9669 8.0734 8.0734 8.0749 8.0749 8.1524 8.1524 8.2687 8.2687 8.3273 8.3273 8.4619 8.4619 8.5109 8.5109 8.5546 8.5546 8.7406 8.7406 8.9193 8.9193 8.9436 8.9436 9.0152 9.0152 9.2017 9.2017 9.2215 9.2215 9.7429 9.7429 10.1707 10.1707 10.3375 10.3375 11.6898 11.6898 11.8030 11.8030 11.8187 11.8187 12.0340 12.0340 12.1207 12.1207 12.1502 12.1502 12.4129 12.4129 12.5311 12.5311 14.3807 14.3807 14.5070 14.5070 14.5140 14.5140 14.6102 14.6102 15.2660 15.2660 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 0.8587 0.8587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12548 PWs) bands (ev): -68.2468 -68.2468 -68.2462 -68.2462 -68.2460 -68.2460 -68.2460 -68.2460 -38.8509 -38.8509 -38.8507 -38.8507 -38.8492 -38.8492 -38.8462 -38.8462 -34.9952 -34.9952 -34.9917 -34.9917 -34.9915 -34.9915 -34.9880 -34.9880 -34.9131 -34.9131 -34.9046 -34.9046 -34.9038 -34.9038 -34.8968 -34.8968 -3.9825 -3.9825 -3.7618 -3.7618 -3.1449 -3.1449 -3.0571 -3.0571 -3.0468 -3.0468 -2.9381 -2.9381 -2.9276 -2.9276 -2.9189 -2.9189 3.9864 3.9864 4.2697 4.2697 4.5244 4.5244 4.5380 4.5380 4.7471 4.7471 5.1114 5.1114 5.1668 5.1668 5.2403 5.2403 5.2432 5.2432 5.6697 5.6697 5.7210 5.7210 5.7407 5.7407 5.7720 5.7720 5.9097 5.9097 5.9399 5.9399 5.9516 5.9516 6.2025 6.2025 6.2966 6.2966 6.3615 6.3615 6.4901 6.4901 6.5745 6.5745 6.9804 6.9804 7.0087 7.0087 7.2006 7.2006 7.2131 7.2131 7.3108 7.3108 7.8267 7.8267 7.8365 7.8365 7.9428 7.9428 8.1395 8.1395 8.1570 8.1570 8.1576 8.1576 8.2544 8.2544 8.5349 8.5349 8.6975 8.6975 8.6977 8.6977 8.8145 8.8145 8.8215 8.8215 9.0277 9.0277 9.0537 9.0537 9.1063 9.1063 9.4249 9.4249 9.5472 9.5472 9.5866 9.5866 9.8401 9.8401 9.9425 9.9425 11.0442 11.0442 11.4123 11.4123 11.4315 11.4315 11.6697 11.6697 11.6769 11.6769 11.7350 11.7350 12.3584 12.3584 12.4854 12.4854 15.0444 15.0444 15.0580 15.0580 15.6129 15.6129 15.6293 15.6293 15.7563 15.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12557 PWs) bands (ev): -68.2469 -68.2469 -68.2461 -68.2461 -68.2460 -68.2460 -68.2460 -68.2460 -38.8509 -38.8509 -38.8507 -38.8507 -38.8502 -38.8502 -38.8453 -38.8453 -34.9952 -34.9952 -34.9942 -34.9942 -34.9891 -34.9891 -34.9880 -34.9880 -34.9144 -34.9144 -34.9081 -34.9081 -34.8989 -34.8989 -34.8967 -34.8967 -4.3401 -4.3401 -3.3119 -3.3119 -3.1205 -3.1205 -3.0341 -3.0341 -3.0262 -3.0262 -2.9446 -2.9446 -2.9419 -2.9419 -2.9359 -2.9359 3.4762 3.4762 4.2060 4.2060 4.2181 4.2181 4.2394 4.2394 4.4538 4.4538 5.0262 5.0262 5.0309 5.0309 5.4589 5.4589 5.5161 5.5161 5.5336 5.5336 5.6643 5.6643 5.6852 5.6852 5.9387 5.9387 5.9442 5.9442 5.9751 5.9751 6.0470 6.0470 6.2631 6.2631 6.3614 6.3614 6.7616 6.7616 6.8190 6.8190 6.9538 6.9538 7.1315 7.1315 7.1543 7.1543 7.3426 7.3426 7.3693 7.3693 7.6568 7.6568 7.7889 7.7889 7.8876 7.8876 7.9669 7.9669 8.0734 8.0734 8.0749 8.0749 8.1524 8.1524 8.2687 8.2687 8.3273 8.3273 8.4619 8.4619 8.5109 8.5109 8.5546 8.5546 8.7406 8.7406 8.9193 8.9193 8.9436 8.9436 9.0152 9.0152 9.2017 9.2017 9.2215 9.2215 9.7429 9.7429 10.1707 10.1707 10.3375 10.3375 11.6898 11.6898 11.8030 11.8030 11.8187 11.8187 12.0340 12.0340 12.1207 12.1207 12.1502 12.1502 12.4129 12.4129 12.5311 12.5311 14.3807 14.3807 14.5070 14.5070 14.5140 14.5140 14.6102 14.6102 15.2660 15.2660 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 0.8587 0.8587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12543 PWs) bands (ev): -68.2468 -68.2468 -68.2461 -68.2461 -68.2460 -68.2460 -68.2460 -68.2460 -38.8508 -38.8508 -38.8508 -38.8508 -38.8499 -38.8499 -38.8456 -38.8456 -34.9946 -34.9946 -34.9946 -34.9946 -34.9887 -34.9887 -34.9887 -34.9887 -34.9136 -34.9136 -34.9083 -34.9083 -34.8984 -34.8984 -34.8978 -34.8978 -4.2870 -4.2870 -3.1956 -3.1956 -3.1869 -3.1869 -3.0873 -3.0873 -3.0841 -3.0841 -3.0811 -3.0811 -2.8909 -2.8909 -2.8887 -2.8887 3.5850 3.5850 4.1833 4.1833 4.3828 4.3828 4.4003 4.4003 4.4603 4.4603 4.9456 4.9456 5.2109 5.2109 5.3336 5.3336 5.4809 5.4809 5.5028 5.5028 5.7439 5.7439 5.7654 5.7654 5.8185 5.8185 5.8474 5.8474 6.0418 6.0418 6.2340 6.2340 6.2429 6.2429 6.3432 6.3432 6.4761 6.4761 6.6448 6.6448 7.0713 7.0713 7.2782 7.2782 7.3986 7.3986 7.4115 7.4115 7.4334 7.4334 7.4650 7.4650 7.6066 7.6066 7.6868 7.6868 7.6996 7.6996 7.8011 7.8011 8.0701 8.0701 8.1223 8.1223 8.2617 8.2617 8.2737 8.2737 8.4756 8.4756 8.6235 8.6235 8.7117 8.7117 8.8114 8.8114 8.8850 8.8850 8.9380 8.9380 9.1219 9.1219 9.3124 9.3124 9.3801 9.3801 9.4419 9.4419 10.2055 10.2055 10.4469 10.4469 11.3414 11.3414 11.4688 11.4688 11.4815 11.4815 11.6907 11.6907 12.2909 12.2909 12.3714 12.3714 12.4362 12.4362 12.4380 12.4380 14.4210 14.4210 15.0001 15.0001 15.0247 15.0247 15.0280 15.0280 15.4965 15.4965 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 0.3210 0.3210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12569 PWs) bands (ev): -68.2467 -68.2467 -68.2463 -68.2463 -68.2460 -68.2460 -68.2460 -68.2460 -38.8508 -38.8508 -38.8508 -38.8508 -38.8488 -38.8488 -38.8467 -38.8467 -34.9947 -34.9947 -34.9926 -34.9926 -34.9907 -34.9907 -34.9885 -34.9885 -34.9119 -34.9119 -34.9065 -34.9065 -34.9021 -34.9021 -34.8978 -34.8978 -3.9531 -3.9531 -3.5699 -3.5699 -3.3488 -3.3488 -3.1750 -3.1750 -3.1040 -3.1040 -2.9280 -2.9280 -2.8765 -2.8765 -2.8700 -2.8700 4.0913 4.0913 4.3404 4.3404 4.6450 4.6450 4.7083 4.7083 4.7986 4.7986 5.0382 5.0382 5.1722 5.1722 5.2502 5.2502 5.3360 5.3360 5.4413 5.4413 5.6979 5.6979 5.7394 5.7394 5.8048 5.8048 5.9120 5.9120 5.9548 5.9548 6.0167 6.0167 6.0783 6.0783 6.2607 6.2607 6.4166 6.4166 6.4723 6.4723 6.9062 6.9062 7.0283 7.0283 7.1456 7.1456 7.2177 7.2177 7.2749 7.2749 7.3739 7.3739 7.5500 7.5500 7.6526 7.6526 7.7717 7.7717 7.8605 7.8605 7.9915 7.9915 8.0526 8.0526 8.1098 8.1098 8.4171 8.4171 8.4627 8.4627 8.6938 8.6938 8.7763 8.7763 8.8970 8.8970 8.9604 8.9604 9.0121 9.0121 9.2451 9.2451 9.4794 9.4794 9.5561 9.5561 9.7177 9.7177 10.0888 10.0888 10.2203 10.2203 10.8567 10.8567 11.0464 11.0464 11.1550 11.1550 11.6723 11.6723 11.7227 11.7227 11.7959 11.7959 11.8697 11.8697 12.4791 12.4791 15.4985 15.4985 15.7401 15.7401 15.9745 15.9745 16.3028 16.3028 16.4144 16.4144 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 0.9996 0.9996 0.1369 0.1369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12564 PWs) bands (ev): -68.2468 -68.2468 -68.2463 -68.2463 -68.2460 -68.2460 -68.2460 -68.2460 -38.8509 -38.8509 -38.8508 -38.8508 -38.8493 -38.8493 -38.8462 -38.8462 -34.9949 -34.9949 -34.9929 -34.9929 -34.9903 -34.9903 -34.9883 -34.9883 -34.9127 -34.9127 -34.9067 -34.9067 -34.9016 -34.9016 -34.8973 -34.8973 -4.0866 -4.0866 -3.4311 -3.4311 -3.3759 -3.3759 -3.1415 -3.1415 -3.0617 -3.0617 -2.9133 -2.9133 -2.9020 -2.9020 -2.8692 -2.8692 3.9158 3.9158 4.2760 4.2760 4.4807 4.4807 4.7035 4.7035 4.7813 4.7813 5.0075 5.0075 5.0881 5.0881 5.1622 5.1622 5.3748 5.3748 5.5818 5.5818 5.6454 5.6454 5.7033 5.7033 5.8413 5.8413 5.8739 5.8739 5.9133 5.9133 6.0222 6.0222 6.2311 6.2311 6.3006 6.3006 6.4858 6.4858 6.6421 6.6421 6.8104 6.8104 7.0169 7.0169 7.1297 7.1297 7.2735 7.2735 7.3661 7.3661 7.4143 7.4143 7.5447 7.5447 7.7150 7.7150 7.8133 7.8133 7.9192 7.9192 8.0545 8.0545 8.0935 8.0935 8.3082 8.3082 8.3493 8.3493 8.5355 8.5355 8.5984 8.5984 8.7148 8.7148 8.9266 8.9266 8.9703 8.9703 9.2067 9.2067 9.2318 9.2318 9.3214 9.3214 9.3867 9.3867 9.5467 9.5467 9.9035 9.9035 10.3416 10.3416 11.2326 11.2326 11.4361 11.4361 11.4965 11.4965 11.5151 11.5151 11.7264 11.7264 11.8265 11.8265 11.9591 11.9591 12.3201 12.3201 15.0871 15.0871 15.5099 15.5099 15.5750 15.5750 15.6905 15.6905 16.3574 16.3574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12548 PWs) bands (ev): -68.2467 -68.2467 -68.2463 -68.2463 -68.2460 -68.2460 -68.2460 -68.2460 -38.8509 -38.8509 -38.8507 -38.8507 -38.8493 -38.8493 -38.8462 -38.8462 -34.9952 -34.9952 -34.9917 -34.9917 -34.9915 -34.9915 -34.9880 -34.9880 -34.9130 -34.9130 -34.9047 -34.9047 -34.9038 -34.9038 -34.8967 -34.8967 -3.9825 -3.9825 -3.7618 -3.7618 -3.1449 -3.1449 -3.0571 -3.0571 -3.0467 -3.0467 -2.9381 -2.9381 -2.9276 -2.9276 -2.9189 -2.9189 3.9864 3.9864 4.2697 4.2697 4.5244 4.5244 4.5380 4.5380 4.7471 4.7471 5.1114 5.1114 5.1668 5.1668 5.2403 5.2403 5.2432 5.2432 5.6697 5.6697 5.7210 5.7210 5.7407 5.7407 5.7720 5.7720 5.9097 5.9097 5.9399 5.9399 5.9516 5.9516 6.2025 6.2025 6.2966 6.2966 6.3615 6.3615 6.4902 6.4902 6.5745 6.5745 6.9804 6.9804 7.0087 7.0087 7.2006 7.2006 7.2131 7.2131 7.3108 7.3108 7.8267 7.8267 7.8365 7.8365 7.9428 7.9428 8.1395 8.1395 8.1570 8.1570 8.1576 8.1576 8.2544 8.2544 8.5350 8.5350 8.6975 8.6975 8.6977 8.6977 8.8145 8.8145 8.8215 8.8215 9.0277 9.0277 9.0537 9.0537 9.1063 9.1063 9.4249 9.4249 9.5473 9.5473 9.5866 9.5866 9.8401 9.8401 9.9425 9.9425 11.0442 11.0442 11.4123 11.4123 11.4315 11.4315 11.6697 11.6697 11.6769 11.6769 11.7350 11.7350 12.3584 12.3584 12.4854 12.4854 15.0444 15.0444 15.0580 15.0580 15.6129 15.6129 15.6293 15.6293 15.7563 15.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12569 PWs) bands (ev): -68.2467 -68.2467 -68.2463 -68.2463 -68.2460 -68.2460 -68.2460 -68.2460 -38.8508 -38.8508 -38.8508 -38.8508 -38.8488 -38.8488 -38.8467 -38.8467 -34.9947 -34.9947 -34.9926 -34.9926 -34.9907 -34.9907 -34.9885 -34.9885 -34.9119 -34.9119 -34.9066 -34.9066 -34.9021 -34.9021 -34.8978 -34.8978 -3.9531 -3.9531 -3.5699 -3.5699 -3.3488 -3.3488 -3.1750 -3.1750 -3.1040 -3.1040 -2.9279 -2.9279 -2.8765 -2.8765 -2.8700 -2.8700 4.0913 4.0913 4.3404 4.3404 4.6450 4.6450 4.7083 4.7083 4.7986 4.7986 5.0382 5.0382 5.1722 5.1722 5.2502 5.2502 5.3360 5.3360 5.4413 5.4413 5.6979 5.6979 5.7394 5.7394 5.8048 5.8048 5.9120 5.9120 5.9548 5.9548 6.0167 6.0167 6.0783 6.0783 6.2607 6.2607 6.4166 6.4166 6.4723 6.4723 6.9062 6.9062 7.0283 7.0283 7.1456 7.1456 7.2177 7.2177 7.2749 7.2749 7.3739 7.3739 7.5500 7.5500 7.6526 7.6526 7.7717 7.7717 7.8605 7.8605 7.9915 7.9915 8.0526 8.0526 8.1098 8.1098 8.4171 8.4171 8.4627 8.4627 8.6938 8.6938 8.7763 8.7763 8.8970 8.8970 8.9604 8.9604 9.0121 9.0121 9.2451 9.2451 9.4794 9.4794 9.5561 9.5561 9.7177 9.7177 10.0888 10.0888 10.2203 10.2203 10.8567 10.8567 11.0464 11.0464 11.1550 11.1550 11.6723 11.6723 11.7227 11.7227 11.7959 11.7959 11.8697 11.8697 12.4791 12.4791 15.4985 15.4985 15.7401 15.7401 15.9745 15.9745 16.3028 16.3028 16.4144 16.4144 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 0.9996 0.9996 0.1369 0.1369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12558 PWs) bands (ev): -68.2466 -68.2466 -68.2465 -68.2465 -68.2460 -68.2460 -68.2460 -68.2460 -38.8508 -38.8508 -38.8508 -38.8508 -38.8478 -38.8478 -38.8478 -38.8478 -34.9936 -34.9936 -34.9936 -34.9936 -34.9896 -34.9896 -34.9896 -34.9896 -34.9093 -34.9093 -34.9093 -34.9093 -34.8999 -34.8999 -34.8999 -34.8999 -3.7393 -3.7393 -3.7393 -3.7393 -3.2133 -3.2133 -3.2133 -3.2133 -3.1400 -3.1400 -3.1400 -3.1400 -2.8444 -2.8444 -2.8444 -2.8444 4.2894 4.2894 4.2894 4.2894 4.7678 4.7678 4.7678 4.7678 4.8766 4.8766 4.8766 4.8766 5.5139 5.5139 5.5139 5.5139 5.5351 5.5351 5.5351 5.5351 5.6276 5.6276 5.6276 5.6276 5.7191 5.7191 5.7191 5.7191 5.9419 5.9419 5.9419 5.9419 6.2246 6.2246 6.2246 6.2246 6.3285 6.3285 6.3285 6.3285 6.8078 6.8078 6.8078 6.8078 7.2715 7.2715 7.2715 7.2715 7.3135 7.3135 7.3135 7.3135 7.4863 7.4863 7.4863 7.4863 7.8089 7.8089 7.8089 7.8089 7.8994 7.8994 7.8994 7.8994 8.2546 8.2546 8.2546 8.2546 8.3780 8.3780 8.3780 8.3780 8.8555 8.8555 8.8555 8.8555 8.9388 8.9388 8.9389 8.9389 9.6049 9.6049 9.6049 9.6049 9.8392 9.8392 9.8392 9.8392 10.1981 10.1981 10.1981 10.1981 10.6582 10.6582 10.6582 10.6582 10.6820 10.6820 10.6820 10.6820 12.2077 12.2077 12.2077 12.2077 12.2990 12.2990 12.2990 12.2990 16.0140 16.0140 16.0140 16.0140 16.3993 16.3993 16.3993 16.3994 16.7743 16.7743 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 0.4492 0.4492 0.4491 0.4491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12569 PWs) bands (ev): -68.2467 -68.2467 -68.2463 -68.2463 -68.2460 -68.2460 -68.2460 -68.2460 -38.8508 -38.8508 -38.8508 -38.8508 -38.8488 -38.8488 -38.8467 -38.8467 -34.9947 -34.9947 -34.9926 -34.9926 -34.9907 -34.9907 -34.9885 -34.9885 -34.9119 -34.9119 -34.9066 -34.9066 -34.9021 -34.9021 -34.8978 -34.8978 -3.9531 -3.9531 -3.5699 -3.5699 -3.3488 -3.3488 -3.1750 -3.1750 -3.1040 -3.1040 -2.9280 -2.9280 -2.8765 -2.8765 -2.8700 -2.8700 4.0913 4.0913 4.3404 4.3404 4.6450 4.6450 4.7083 4.7083 4.7986 4.7986 5.0382 5.0382 5.1722 5.1722 5.2502 5.2502 5.3360 5.3360 5.4413 5.4413 5.6979 5.6979 5.7394 5.7394 5.8048 5.8048 5.9120 5.9120 5.9548 5.9548 6.0167 6.0167 6.0783 6.0783 6.2607 6.2607 6.4166 6.4166 6.4723 6.4723 6.9062 6.9062 7.0283 7.0283 7.1456 7.1456 7.2177 7.2177 7.2749 7.2749 7.3739 7.3739 7.5500 7.5500 7.6526 7.6526 7.7717 7.7717 7.8605 7.8605 7.9915 7.9915 8.0526 8.0526 8.1098 8.1098 8.4171 8.4171 8.4627 8.4627 8.6938 8.6938 8.7763 8.7763 8.8970 8.8970 8.9604 8.9604 9.0121 9.0121 9.2451 9.2451 9.4794 9.4794 9.5561 9.5561 9.7177 9.7177 10.0888 10.0888 10.2203 10.2203 10.8567 10.8567 11.0464 11.0464 11.1550 11.1550 11.6723 11.6723 11.7227 11.7227 11.7959 11.7959 11.8697 11.8697 12.4791 12.4791 15.4985 15.4985 15.7401 15.7401 15.9745 15.9745 16.3028 16.3028 16.4144 16.4144 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 0.9996 0.9996 0.1369 0.1369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12564 PWs) bands (ev): -68.2468 -68.2468 -68.2463 -68.2463 -68.2460 -68.2460 -68.2460 -68.2460 -38.8508 -38.8508 -38.8507 -38.8507 -38.8493 -38.8493 -38.8462 -38.8462 -34.9949 -34.9949 -34.9929 -34.9929 -34.9903 -34.9903 -34.9883 -34.9883 -34.9127 -34.9127 -34.9067 -34.9067 -34.9016 -34.9016 -34.8973 -34.8973 -4.0866 -4.0866 -3.4311 -3.4311 -3.3759 -3.3759 -3.1415 -3.1415 -3.0617 -3.0617 -2.9133 -2.9133 -2.9020 -2.9020 -2.8692 -2.8692 3.9158 3.9158 4.2760 4.2760 4.4807 4.4807 4.7035 4.7035 4.7813 4.7813 5.0075 5.0075 5.0881 5.0881 5.1622 5.1622 5.3748 5.3748 5.5818 5.5818 5.6454 5.6454 5.7033 5.7033 5.8413 5.8413 5.8739 5.8739 5.9133 5.9133 6.0222 6.0222 6.2311 6.2311 6.3006 6.3006 6.4858 6.4858 6.6421 6.6421 6.8104 6.8104 7.0169 7.0169 7.1297 7.1297 7.2735 7.2735 7.3661 7.3661 7.4143 7.4143 7.5447 7.5447 7.7150 7.7150 7.8133 7.8133 7.9192 7.9192 8.0545 8.0545 8.0935 8.0935 8.3082 8.3082 8.3493 8.3493 8.5355 8.5355 8.5984 8.5984 8.7147 8.7147 8.9266 8.9266 8.9703 8.9703 9.2067 9.2067 9.2318 9.2318 9.3214 9.3214 9.3867 9.3867 9.5467 9.5467 9.9035 9.9035 10.3416 10.3416 11.2326 11.2326 11.4361 11.4361 11.4966 11.4966 11.5151 11.5151 11.7264 11.7264 11.8265 11.8265 11.9591 11.9591 12.3201 12.3201 15.0871 15.0871 15.5099 15.5099 15.5750 15.5750 15.6905 15.6905 16.3574 16.3574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12568 PWs) bands (ev): -68.2465 -68.2465 -68.2465 -68.2465 -68.2460 -68.2460 -68.2460 -68.2460 -38.8508 -38.8508 -38.8508 -38.8508 -38.8478 -38.8478 -38.8477 -38.8477 -34.9944 -34.9944 -34.9916 -34.9916 -34.9916 -34.9916 -34.9887 -34.9887 -34.9110 -34.9110 -34.9063 -34.9063 -34.9029 -34.9029 -34.8982 -34.8982 -3.6535 -3.6535 -3.6488 -3.6488 -3.4648 -3.4648 -3.4602 -3.4602 -2.9469 -2.9469 -2.9400 -2.9400 -2.8801 -2.8801 -2.8729 -2.8729 4.4187 4.4187 4.4433 4.4433 4.5963 4.5963 4.6150 4.6150 5.0704 5.0704 5.0861 5.0861 5.1999 5.1999 5.2096 5.2096 5.3805 5.3805 5.3996 5.3996 5.5754 5.5754 5.6107 5.6107 5.8350 5.8350 5.8730 5.8730 5.9391 5.9391 6.0229 6.0229 6.0617 6.0617 6.0940 6.0940 6.5522 6.5522 6.6097 6.6097 6.9323 6.9323 6.9365 6.9365 7.1500 7.1500 7.1545 7.1545 7.3389 7.3389 7.4308 7.4308 7.5337 7.5337 7.5710 7.5710 7.6557 7.6557 7.7532 7.7532 7.8343 7.8343 7.9440 7.9440 8.0190 8.0190 8.0686 8.0686 8.7275 8.7275 8.7521 8.7521 8.7543 8.7543 8.7963 8.7963 8.9942 8.9942 9.0692 9.0692 9.3375 9.3375 9.3709 9.3709 9.7730 9.7730 9.8011 9.8011 10.1937 10.1937 10.2041 10.2041 10.8559 10.8559 10.8700 10.8700 11.2318 11.2318 11.2333 11.2333 11.5921 11.5921 11.6082 11.6082 12.0722 12.0722 12.0759 12.0759 16.4244 16.4244 16.4818 16.4818 16.6837 16.6837 16.7301 16.7301 17.2832 17.2832 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 0.5281 0.5281 0.3441 0.3441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.1953 ev ! total energy = -1318.30303957 Ry Harris-Foulkes estimate = -1318.30303957 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -642.92736731 Ry hartree contribution = 401.57008102 Ry xc contribution = -259.72795990 Ry ewald contribution = -817.21689218 Ry smearing contrib. (-TS) = -0.00090120 Ry convergence has been achieved in 14 iterations Writing output data file CuxRhSe2x2.save init_run : 3.55s CPU 3.76s WALL ( 1 calls) electrons : 149.08s CPU 150.59s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 3.18s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 126.98s CPU 128.26s WALL ( 14 calls) sum_band : 19.96s CPU 20.15s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.20s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.19s CPU 0.18s WALL ( 15 calls) newd : 1.79s CPU 1.82s WALL ( 15 calls) mix_rho : 0.12s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 377 calls) cegterg : 124.38s CPU 125.55s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.65s WALL ( 182 calls) addusdens : 1.18s CPU 1.20s WALL ( 14 calls) Called by *egterg: h_psi : 77.30s CPU 78.45s WALL ( 699 calls) s_psi : 7.34s CPU 7.30s WALL ( 699 calls) g_psi : 0.09s CPU 0.10s WALL ( 504 calls) cdiaghg : 28.78s CPU 28.78s WALL ( 686 calls) cegterg:over : 5.33s CPU 5.41s WALL ( 504 calls) cegterg:upda : 3.42s CPU 3.43s WALL ( 504 calls) cegterg:last : 1.66s CPU 1.62s WALL ( 182 calls) cdiaghg:chol : 1.39s CPU 1.35s WALL ( 686 calls) cdiaghg:inve : 1.02s CPU 1.05s WALL ( 686 calls) cdiaghg:para : 2.11s CPU 2.14s WALL ( 1372 calls) Called by h_psi: h_psi:vloc : 65.54s CPU 66.67s WALL ( 699 calls) h_psi:vnl : 11.61s CPU 11.63s WALL ( 699 calls) add_vuspsi : 6.00s CPU 6.00s WALL ( 699 calls) General routines calbec : 7.90s CPU 7.91s WALL ( 881 calls) fft : 0.54s CPU 0.52s WALL ( 449 calls) ffts : 0.05s CPU 0.05s WALL ( 116 calls) fftw : 74.43s CPU 75.78s WALL ( 363940 calls) interpolate : 0.19s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 46.07s CPU 46.33s WALL ( 364505 calls) PWSCF : 2m40.46s CPU 2m48.34s WALL This run was terminated on: 15:53:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=