Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 9: 9 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 69 19 5137 2268 333 Max 119 70 20 5143 2287 337 Sum 4267 2491 685 185045 81931 12039 bravais-lattice index = 14 lattice parameter (alat) = 13.8568 a.u. unit-cell volume = 1881.3638 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.856789 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) Ca 10.00 40.07800 Ca( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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: 185045 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 81931 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.93 Mb ( 598, 212) NL pseudopotentials 2.14 Mb ( 299, 468) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5138) G-vector shells 0.01 Mb ( 977) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.74 Mb ( 598, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.03 Mb ( 468, 2, 212) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 175.97726, renormalised to 176.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 10.8 total cpu time spent up to now is 34.3 secs total energy = -1313.51439906 Ry Harris-Foulkes estimate = -1321.26477351 Ry estimated scf accuracy < 9.98571726 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-03, avg # of iterations = 5.0 total cpu time spent up to now is 65.2 secs total energy = -1305.96055814 Ry Harris-Foulkes estimate = -1328.38029054 Ry estimated scf accuracy < 75.13778911 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-03, avg # of iterations = 6.0 total cpu time spent up to now is 93.9 secs total energy = -1319.10123665 Ry Harris-Foulkes estimate = -1321.18272324 Ry estimated scf accuracy < 6.03828235 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 1.7 total cpu time spent up to now is 106.1 secs total energy = -1318.86170435 Ry Harris-Foulkes estimate = -1319.47151892 Ry estimated scf accuracy < 1.75918304 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 8.6 total cpu time spent up to now is 144.6 secs total energy = -1319.50648270 Ry Harris-Foulkes estimate = -1319.54683247 Ry estimated scf accuracy < 0.61112623 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 1.1 total cpu time spent up to now is 156.2 secs total energy = -1319.35656301 Ry Harris-Foulkes estimate = -1319.51016569 Ry estimated scf accuracy < 0.49746411 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.5 total cpu time spent up to now is 169.7 secs total energy = -1319.35689329 Ry Harris-Foulkes estimate = -1319.41317418 Ry estimated scf accuracy < 0.14922773 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 4.4 total cpu time spent up to now is 191.3 secs total energy = -1319.39589350 Ry Harris-Foulkes estimate = -1319.41779267 Ry estimated scf accuracy < 0.10370683 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-05, avg # of iterations = 1.2 total cpu time spent up to now is 203.0 secs total energy = -1319.37350693 Ry Harris-Foulkes estimate = -1319.39727519 Ry estimated scf accuracy < 0.06103347 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 7.6 total cpu time spent up to now is 226.7 secs total energy = -1319.38241856 Ry Harris-Foulkes estimate = -1319.38377346 Ry estimated scf accuracy < 0.00300279 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 8.2 total cpu time spent up to now is 270.3 secs total energy = -1319.38411588 Ry Harris-Foulkes estimate = -1319.38424101 Ry estimated scf accuracy < 0.00072840 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 1.2 total cpu time spent up to now is 282.0 secs total energy = -1319.38405899 Ry Harris-Foulkes estimate = -1319.38416332 Ry estimated scf accuracy < 0.00032234 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 3.2 total cpu time spent up to now is 298.1 secs total energy = -1319.38411135 Ry Harris-Foulkes estimate = -1319.38411711 Ry estimated scf accuracy < 0.00002525 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 4.3 total cpu time spent up to now is 315.3 secs total energy = -1319.38411413 Ry Harris-Foulkes estimate = -1319.38411459 Ry estimated scf accuracy < 0.00001242 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-09, avg # of iterations = 1.3 total cpu time spent up to now is 327.2 secs total energy = -1319.38410893 Ry Harris-Foulkes estimate = -1319.38411443 Ry estimated scf accuracy < 0.00001150 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.4 total cpu time spent up to now is 343.7 secs total energy = -1319.38411070 Ry Harris-Foulkes estimate = -1319.38411091 Ry estimated scf accuracy < 0.00000075 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 5.0 total cpu time spent up to now is 367.2 secs total energy = -1319.38411096 Ry Harris-Foulkes estimate = -1319.38411106 Ry estimated scf accuracy < 0.00000038 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 1.2 total cpu time spent up to now is 378.9 secs total energy = -1319.38411091 Ry Harris-Foulkes estimate = -1319.38411098 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 4.8 total cpu time spent up to now is 400.3 secs total energy = -1319.38411096 Ry Harris-Foulkes estimate = -1319.38411099 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 413.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10177 PWs) bands (ev): -59.1990 -59.1990 -59.1947 -59.1947 -59.1947 -59.1947 -59.1946 -59.1946 -32.1017 -32.1017 -32.1016 -32.1016 -32.0883 -32.0883 -32.0597 -32.0597 -28.5133 -28.5133 -28.4818 -28.4818 -28.4818 -28.4818 -28.4818 -28.4818 -23.5658 -23.5658 -23.5657 -23.5657 -23.5525 -23.5525 -23.5524 -23.5524 -23.4105 -23.4105 -23.4105 -23.4105 -23.3545 -23.3545 -23.3545 -23.3545 -10.2140 -10.2140 -10.0198 -10.0198 -10.0198 -10.0198 -9.9537 -9.9537 -9.7947 -9.7947 -9.7947 -9.7947 -9.6708 -9.6708 -9.5472 -9.5472 -9.5112 -9.5112 -9.5112 -9.5112 -9.3736 -9.3736 -9.2727 -9.2727 -9.2727 -9.2727 -8.9894 -8.9894 -8.9886 -8.9886 -8.9886 -8.9886 -8.7130 -8.7130 -8.7130 -8.7130 -7.7402 -7.7402 -7.7401 -7.7401 -7.6289 -7.6289 -7.4875 -7.4875 -7.4045 -7.4045 -7.4044 -7.4044 -5.2637 -5.2637 -4.0521 -4.0521 2.7362 2.7362 2.7363 2.7363 2.7833 2.7833 3.2259 3.2259 3.2259 3.2259 3.2718 3.2718 3.4683 3.4683 3.5264 3.5264 3.5264 3.5264 3.5592 3.5592 5.3035 5.3035 5.5954 5.5954 5.5954 5.5954 5.6550 5.6550 5.8383 5.8383 5.9084 5.9084 5.9084 5.9084 6.0190 6.0190 6.0190 6.0190 6.5130 6.5130 6.5130 6.5130 6.5160 6.5160 6.5998 6.5998 6.6023 6.6023 6.6023 6.6023 6.7341 6.7341 6.7341 6.7341 6.8278 6.8278 6.9327 6.9327 6.9327 6.9327 7.0433 7.0433 7.1268 7.1268 7.1268 7.1268 7.3813 7.3813 7.6291 7.6291 7.6291 7.6291 8.4783 8.4783 8.4968 8.4968 8.4968 8.4968 9.7252 9.7252 9.7473 9.7473 9.7473 9.7473 11.6883 11.6883 11.6884 11.6884 11.7671 11.7671 12.0333 12.0333 12.0893 12.0893 12.0894 12.0894 12.4838 12.4838 12.4838 12.4838 12.5459 12.5459 13.8317 13.8317 13.8317 13.8317 14.1189 14.1189 14.7717 14.7717 15.7810 15.7810 15.7810 15.7810 15.8385 15.8385 15.8407 15.8407 15.8407 15.8407 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 10219 PWs) bands (ev): -59.1987 -59.1987 -59.1950 -59.1950 -59.1947 -59.1947 -59.1947 -59.1947 -32.1017 -32.1017 -32.0979 -32.0979 -32.0881 -32.0881 -32.0638 -32.0638 -28.5101 -28.5101 -28.4851 -28.4851 -28.4818 -28.4818 -28.4818 -28.4818 -23.5638 -23.5638 -23.5527 -23.5527 -23.5433 -23.5433 -23.5273 -23.5273 -23.4288 -23.4288 -23.4113 -23.4113 -23.3825 -23.3825 -23.3599 -23.3599 -10.1602 -10.1602 -10.0704 -10.0704 -10.0544 -10.0544 -9.9773 -9.9773 -9.8874 -9.8874 -9.7746 -9.7746 -9.7084 -9.7084 -9.5814 -9.5814 -9.5495 -9.5495 -9.4317 -9.4317 -9.3764 -9.3764 -9.2841 -9.2841 -9.2028 -9.2028 -8.8984 -8.8984 -8.8093 -8.8093 -8.8077 -8.8077 -8.5970 -8.5970 -8.5921 -8.5921 -7.9161 -7.9161 -7.8173 -7.8173 -7.7772 -7.7772 -7.6042 -7.6042 -7.5705 -7.5705 -7.4716 -7.4716 -5.1219 -5.1219 -4.1693 -4.1693 2.8284 2.8284 2.8555 2.8555 3.2299 3.2299 3.2514 3.2514 3.4505 3.4505 3.4785 3.4785 3.5353 3.5353 3.7409 3.7409 3.7713 3.7713 3.8008 3.8008 4.8818 4.8818 5.0885 5.0885 5.2052 5.2052 5.4388 5.4388 5.5771 5.5771 5.6274 5.6274 5.8639 5.8639 5.9676 5.9676 6.0502 6.0502 6.1265 6.1265 6.1789 6.1789 6.3639 6.3639 6.5400 6.5400 6.5792 6.5792 6.6234 6.6234 6.7801 6.7801 6.8018 6.8018 6.8559 6.8559 6.9707 6.9707 7.0195 7.0195 7.1580 7.1580 7.3525 7.3525 7.3622 7.3622 7.3821 7.3821 7.4115 7.4115 7.4989 7.4989 8.5807 8.5807 8.5954 8.5954 8.6348 8.6348 9.4881 9.4881 9.6539 9.6539 9.6671 9.6671 11.7971 11.7971 12.0078 12.0078 12.0145 12.0145 12.1317 12.1317 12.2474 12.2474 12.2733 12.2733 12.4577 12.4577 12.6096 12.6096 12.7566 12.7566 13.7175 13.7175 13.7991 13.7991 14.0781 14.0781 15.1559 15.1559 15.6406 15.6406 15.8767 15.8767 15.9048 15.9048 15.9758 15.9758 15.9967 15.9967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 10272 PWs) bands (ev): -59.1981 -59.1981 -59.1957 -59.1957 -59.1947 -59.1947 -59.1947 -59.1947 -32.1017 -32.1017 -32.0932 -32.0932 -32.0877 -32.0877 -32.0689 -32.0689 -28.5056 -28.5056 -28.4897 -28.4897 -28.4818 -28.4818 -28.4818 -28.4818 -23.5633 -23.5633 -23.5529 -23.5529 -23.5018 -23.5018 -23.4772 -23.4772 -23.4679 -23.4679 -23.4380 -23.4380 -23.4083 -23.4083 -23.3635 -23.3635 -10.1443 -10.1443 -10.0857 -10.0857 -10.0767 -10.0767 -9.9564 -9.9564 -9.9485 -9.9485 -9.7554 -9.7554 -9.7235 -9.7235 -9.6709 -9.6709 -9.5487 -9.5487 -9.5342 -9.5342 -9.3729 -9.3729 -9.2896 -9.2896 -8.9605 -8.9605 -8.7377 -8.7377 -8.6539 -8.6539 -8.6536 -8.6536 -8.3152 -8.3152 -8.3009 -8.3009 -8.2600 -8.2600 -8.0946 -8.0946 -8.0468 -8.0468 -7.7336 -7.7336 -7.6907 -7.6907 -7.5268 -7.5268 -4.9334 -4.9334 -4.3341 -4.3341 2.8736 2.8736 2.9031 2.9031 3.2529 3.2529 3.5465 3.5465 3.8404 3.8404 4.0791 4.0791 4.1015 4.1015 4.1608 4.1608 4.2606 4.2606 4.3651 4.3651 4.5970 4.5970 4.6144 4.6144 4.6200 4.6200 4.6429 4.6429 4.6686 4.6686 4.9347 4.9347 5.8320 5.8320 5.9898 5.9898 6.0044 6.0044 6.0837 6.0837 6.1538 6.1538 6.2013 6.2013 6.2599 6.2599 6.4928 6.4928 6.5424 6.5424 6.5537 6.5537 6.5684 6.5684 6.6852 6.6852 7.1082 7.1082 7.2265 7.2265 7.2493 7.2493 7.4632 7.4632 7.5228 7.5228 7.5491 7.5491 7.5877 7.5877 7.5986 7.5986 8.6724 8.6724 8.6866 8.6866 8.9271 8.9271 9.1012 9.1012 9.5692 9.5692 9.5819 9.5819 11.8196 11.8196 12.0603 12.0603 12.1257 12.1257 12.2762 12.2762 12.4736 12.4736 12.4799 12.4799 12.5463 12.5463 12.8053 12.8053 13.1121 13.1121 13.5199 13.5199 13.6540 13.6540 14.0364 14.0364 15.4854 15.4854 15.5059 15.5059 15.9686 15.9686 15.9743 15.9743 16.4132 16.4133 16.4267 16.4268 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 10219 PWs) bands (ev): -59.1987 -59.1987 -59.1952 -59.1952 -59.1947 -59.1947 -59.1946 -59.1946 -32.1016 -32.1016 -32.0979 -32.0979 -32.0882 -32.0882 -32.0637 -32.0637 -28.5101 -28.5101 -28.4851 -28.4851 -28.4818 -28.4818 -28.4818 -28.4818 -23.5638 -23.5638 -23.5526 -23.5526 -23.5433 -23.5433 -23.5274 -23.5274 -23.4289 -23.4289 -23.4113 -23.4113 -23.3825 -23.3825 -23.3599 -23.3599 -10.1602 -10.1602 -10.0704 -10.0704 -10.0544 -10.0544 -9.9773 -9.9773 -9.8874 -9.8874 -9.7746 -9.7746 -9.7084 -9.7084 -9.5814 -9.5814 -9.5495 -9.5495 -9.4317 -9.4317 -9.3764 -9.3764 -9.2841 -9.2841 -9.2028 -9.2028 -8.8984 -8.8984 -8.8093 -8.8093 -8.8077 -8.8077 -8.5971 -8.5971 -8.5921 -8.5921 -7.9161 -7.9161 -7.8172 -7.8172 -7.7772 -7.7772 -7.6042 -7.6042 -7.5705 -7.5705 -7.4715 -7.4715 -5.1219 -5.1219 -4.1693 -4.1693 2.8284 2.8284 2.8556 2.8556 3.2299 3.2299 3.2515 3.2515 3.4505 3.4505 3.4784 3.4784 3.5353 3.5353 3.7409 3.7409 3.7713 3.7713 3.8007 3.8007 4.8818 4.8818 5.0884 5.0884 5.2052 5.2052 5.4388 5.4388 5.5771 5.5771 5.6274 5.6274 5.8639 5.8639 5.9676 5.9676 6.0502 6.0502 6.1265 6.1265 6.1789 6.1789 6.3639 6.3639 6.5401 6.5401 6.5793 6.5793 6.6234 6.6234 6.7801 6.7801 6.8018 6.8018 6.8559 6.8559 6.9707 6.9707 7.0195 7.0195 7.1580 7.1580 7.3525 7.3525 7.3622 7.3622 7.3821 7.3821 7.4115 7.4115 7.4990 7.4990 8.5807 8.5807 8.5954 8.5954 8.6348 8.6348 9.4881 9.4881 9.6539 9.6539 9.6671 9.6671 11.7971 11.7971 12.0078 12.0078 12.0145 12.0145 12.1317 12.1317 12.2474 12.2474 12.2733 12.2733 12.4577 12.4577 12.6096 12.6096 12.7566 12.7566 13.7175 13.7175 13.7991 13.7991 14.0781 14.0781 15.1559 15.1559 15.6406 15.6406 15.8767 15.8767 15.9048 15.9048 15.9758 15.9758 15.9967 15.9967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 10253 PWs) bands (ev): -59.1985 -59.1985 -59.1953 -59.1953 -59.1947 -59.1947 -59.1946 -59.1946 -32.1004 -32.1004 -32.0984 -32.0984 -32.0874 -32.0874 -32.0654 -32.0654 -28.5088 -28.5088 -28.4865 -28.4865 -28.4818 -28.4818 -28.4818 -28.4818 -23.5538 -23.5538 -23.5537 -23.5537 -23.5331 -23.5331 -23.5313 -23.5313 -23.4261 -23.4261 -23.4199 -23.4199 -23.3786 -23.3786 -23.3743 -23.3743 -10.1405 -10.1405 -10.0889 -10.0889 -10.0754 -10.0754 -9.9842 -9.9842 -9.8367 -9.8367 -9.8232 -9.8232 -9.7100 -9.7100 -9.5919 -9.5919 -9.5710 -9.5710 -9.4642 -9.4642 -9.3546 -9.3546 -9.3057 -9.3057 -9.1325 -9.1325 -8.8060 -8.8060 -8.7697 -8.7697 -8.7601 -8.7601 -8.6110 -8.6110 -8.5248 -8.5248 -7.9302 -7.9302 -7.8780 -7.8780 -7.8103 -7.8103 -7.6695 -7.6695 -7.5805 -7.5805 -7.5562 -7.5562 -5.0668 -5.0668 -4.2163 -4.2163 2.9162 2.9162 2.9447 2.9447 3.2907 3.2907 3.3892 3.3892 3.4072 3.4072 3.5318 3.5318 3.7138 3.7138 3.7669 3.7669 3.7891 3.7891 3.8246 3.8246 4.8651 4.8651 4.9988 4.9988 5.1431 5.1431 5.2876 5.2876 5.2973 5.2973 5.7242 5.7242 5.7482 5.7482 5.8781 5.8781 6.0397 6.0397 6.1178 6.1178 6.1802 6.1802 6.2741 6.2741 6.4560 6.4560 6.5499 6.5499 6.5719 6.5719 6.7450 6.7450 6.8649 6.8649 6.9476 6.9476 7.0435 7.0435 7.0763 7.0763 7.1106 7.1106 7.1910 7.1910 7.1915 7.1915 7.3480 7.3480 7.5909 7.5909 7.6066 7.6066 8.5915 8.5915 8.6026 8.6026 8.7090 8.7090 9.4753 9.4753 9.6135 9.6135 9.6253 9.6253 11.9542 11.9542 12.0273 12.0273 12.0759 12.0759 12.1617 12.1617 12.2899 12.2899 12.3389 12.3389 12.5265 12.5265 12.5902 12.5902 12.7617 12.7617 13.6557 13.6557 13.8326 13.8326 14.0664 14.0664 15.3137 15.3137 15.5564 15.5564 15.9331 15.9331 15.9689 15.9689 15.9732 15.9732 16.0676 16.0676 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 10240 PWs) bands (ev): -59.1978 -59.1978 -59.1961 -59.1961 -59.1947 -59.1947 -59.1947 -59.1947 -32.1004 -32.1004 -32.0949 -32.0949 -32.0846 -32.0846 -32.0716 -32.0716 -28.5033 -28.5033 -28.4921 -28.4921 -28.4818 -28.4818 -28.4818 -28.4818 -23.5549 -23.5549 -23.5394 -23.5394 -23.5160 -23.5160 -23.4741 -23.4741 -23.4697 -23.4697 -23.4270 -23.4270 -23.4115 -23.4115 -23.3811 -23.3811 -10.1396 -10.1396 -10.1105 -10.1105 -10.0590 -10.0590 -9.9801 -9.9801 -9.9131 -9.9131 -9.7743 -9.7743 -9.7274 -9.7274 -9.6606 -9.6606 -9.5863 -9.5863 -9.5631 -9.5631 -9.3599 -9.3599 -9.3123 -9.3123 -8.8484 -8.8484 -8.6636 -8.6636 -8.5783 -8.5783 -8.5466 -8.5466 -8.4183 -8.4183 -8.2922 -8.2922 -8.2307 -8.2307 -8.1141 -8.1141 -8.0149 -8.0149 -7.8197 -7.8197 -7.7759 -7.7759 -7.6463 -7.6463 -4.8414 -4.8414 -4.4184 -4.4184 2.9802 2.9802 3.2316 3.2316 3.4131 3.4131 3.4708 3.4708 3.7880 3.7880 3.9575 3.9575 4.0712 4.0712 4.1698 4.1698 4.2501 4.2501 4.3306 4.3306 4.4670 4.4670 4.6398 4.6398 4.6947 4.6947 4.8025 4.8025 5.0691 5.0691 5.1797 5.1797 5.3271 5.3271 5.5396 5.5396 5.6785 5.6785 5.8362 5.8362 5.9964 5.9964 6.0887 6.0887 6.2920 6.2920 6.3842 6.3842 6.6541 6.6541 6.6936 6.6936 6.8584 6.8584 7.0018 7.0018 7.1010 7.1010 7.1333 7.1333 7.2038 7.2038 7.2857 7.2857 7.4400 7.4400 7.4591 7.4591 7.6460 7.6460 7.7804 7.7804 8.6865 8.6865 8.6992 8.6992 8.9426 8.9426 9.2000 9.2000 9.4949 9.4949 9.5303 9.5303 11.9548 11.9548 12.1179 12.1179 12.1650 12.1650 12.2221 12.2221 12.4750 12.4750 12.5536 12.5536 12.6017 12.6017 12.9065 12.9065 13.1284 13.1284 13.4725 13.4725 13.7115 13.7115 13.9864 13.9864 15.5119 15.5119 15.6107 15.6107 16.0855 16.0855 16.0917 16.0917 16.1450 16.1450 16.3897 16.3897 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 10237 PWs) bands (ev): -59.1981 -59.1981 -59.1957 -59.1957 -59.1947 -59.1947 -59.1947 -59.1947 -32.1010 -32.1010 -32.0949 -32.0949 -32.0866 -32.0866 -32.0690 -32.0690 -28.5056 -28.5056 -28.4897 -28.4897 -28.4818 -28.4818 -28.4818 -28.4818 -23.5562 -23.5562 -23.5420 -23.5420 -23.5314 -23.5314 -23.4877 -23.4877 -23.4578 -23.4578 -23.4170 -23.4170 -23.4055 -23.4055 -23.3752 -23.3752 -10.1217 -10.1217 -10.1012 -10.1012 -10.0749 -10.0749 -9.9863 -9.9863 -9.9221 -9.9221 -9.7640 -9.7640 -9.7364 -9.7364 -9.6333 -9.6333 -9.5780 -9.5780 -9.5210 -9.5210 -9.3659 -9.3659 -9.3045 -9.3045 -8.9535 -8.9535 -8.7498 -8.7498 -8.6650 -8.6650 -8.5803 -8.5803 -8.4929 -8.4929 -8.3792 -8.3792 -8.1692 -8.1692 -7.9728 -7.9728 -7.9237 -7.9237 -7.7782 -7.7782 -7.7118 -7.7118 -7.5964 -7.5964 -4.9334 -4.9334 -4.3341 -4.3341 2.9425 2.9425 3.2086 3.2086 3.3832 3.3832 3.4342 3.4342 3.4864 3.4864 3.7692 3.7692 3.8088 3.8088 3.9999 3.9999 4.2051 4.2051 4.2909 4.2909 4.4674 4.4674 4.8214 4.8214 4.8863 4.8863 5.1028 5.1028 5.2884 5.2884 5.3978 5.3978 5.4271 5.4271 5.5050 5.5050 5.7302 5.7302 5.8089 5.8089 5.9877 5.9877 6.0459 6.0459 6.5591 6.5591 6.6137 6.6137 6.6478 6.6478 6.7201 6.7201 6.9534 6.9534 6.9995 6.9995 7.0182 7.0182 7.1144 7.1144 7.1807 7.1807 7.2229 7.2229 7.2613 7.2613 7.4468 7.4468 7.6512 7.6512 7.7048 7.7048 8.6518 8.6518 8.6795 8.6795 8.8443 8.8443 9.2867 9.2867 9.5203 9.5203 9.5764 9.5764 11.9306 11.9306 12.0878 12.0878 12.1507 12.1507 12.1672 12.1672 12.4051 12.4051 12.4824 12.4824 12.5145 12.5145 12.8418 12.8418 13.1396 13.1396 13.5154 13.5154 13.7239 13.7239 14.0085 14.0085 15.5266 15.5266 15.5780 15.5780 15.9867 15.9867 16.0771 16.0771 16.0916 16.0916 16.2384 16.2384 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 10272 PWs) bands (ev): -59.1981 -59.1981 -59.1959 -59.1959 -59.1947 -59.1947 -59.1946 -59.1946 -32.1017 -32.1017 -32.0932 -32.0932 -32.0879 -32.0879 -32.0689 -32.0689 -28.5056 -28.5056 -28.4897 -28.4897 -28.4818 -28.4818 -28.4818 -28.4818 -23.5633 -23.5633 -23.5529 -23.5529 -23.5017 -23.5017 -23.4774 -23.4774 -23.4681 -23.4681 -23.4380 -23.4380 -23.4082 -23.4082 -23.3635 -23.3635 -10.1443 -10.1443 -10.0857 -10.0857 -10.0767 -10.0767 -9.9564 -9.9564 -9.9485 -9.9485 -9.7554 -9.7554 -9.7235 -9.7235 -9.6708 -9.6708 -9.5487 -9.5487 -9.5342 -9.5342 -9.3729 -9.3729 -9.2896 -9.2896 -8.9605 -8.9605 -8.7377 -8.7377 -8.6538 -8.6538 -8.6536 -8.6536 -8.3152 -8.3152 -8.3009 -8.3009 -8.2600 -8.2600 -8.0946 -8.0946 -8.0469 -8.0469 -7.7336 -7.7336 -7.6907 -7.6907 -7.5268 -7.5268 -4.9334 -4.9334 -4.3341 -4.3341 2.8737 2.8737 2.9031 2.9031 3.2529 3.2529 3.5465 3.5465 3.8403 3.8403 4.0791 4.0791 4.1015 4.1015 4.1608 4.1608 4.2605 4.2605 4.3651 4.3651 4.5970 4.5970 4.6144 4.6144 4.6199 4.6199 4.6429 4.6429 4.6685 4.6685 4.9347 4.9347 5.8320 5.8320 5.9898 5.9898 6.0044 6.0044 6.0837 6.0837 6.1538 6.1538 6.2013 6.2013 6.2599 6.2599 6.4929 6.4929 6.5425 6.5425 6.5537 6.5537 6.5684 6.5684 6.6852 6.6852 7.1082 7.1082 7.2265 7.2265 7.2493 7.2493 7.4632 7.4632 7.5229 7.5229 7.5491 7.5491 7.5877 7.5877 7.5986 7.5986 8.6724 8.6724 8.6866 8.6866 8.9271 8.9271 9.1012 9.1012 9.5692 9.5692 9.5819 9.5819 11.8196 11.8196 12.0603 12.0603 12.1257 12.1257 12.2762 12.2762 12.4736 12.4736 12.4799 12.4799 12.5463 12.5463 12.8053 12.8053 13.1120 13.1120 13.5199 13.5199 13.6540 13.6540 14.0364 14.0364 15.4854 15.4854 15.5059 15.5059 15.9686 15.9686 15.9743 15.9743 16.4132 16.4132 16.4267 16.4267 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 10240 PWs) bands (ev): -59.1977 -59.1977 -59.1962 -59.1962 -59.1947 -59.1947 -59.1946 -59.1946 -32.1004 -32.1004 -32.0949 -32.0949 -32.0847 -32.0847 -32.0716 -32.0716 -28.5033 -28.5033 -28.4921 -28.4921 -28.4818 -28.4818 -28.4818 -28.4818 -23.5549 -23.5549 -23.5393 -23.5393 -23.5160 -23.5160 -23.4742 -23.4742 -23.4698 -23.4698 -23.4270 -23.4270 -23.4115 -23.4115 -23.3811 -23.3811 -10.1396 -10.1396 -10.1105 -10.1105 -10.0590 -10.0590 -9.9801 -9.9801 -9.9131 -9.9131 -9.7743 -9.7743 -9.7274 -9.7274 -9.6606 -9.6606 -9.5863 -9.5863 -9.5631 -9.5631 -9.3599 -9.3599 -9.3123 -9.3123 -8.8484 -8.8484 -8.6636 -8.6636 -8.5783 -8.5783 -8.5466 -8.5466 -8.4183 -8.4183 -8.2922 -8.2922 -8.2308 -8.2308 -8.1141 -8.1141 -8.0149 -8.0149 -7.8197 -7.8197 -7.7758 -7.7758 -7.6463 -7.6463 -4.8414 -4.8414 -4.4184 -4.4184 2.9802 2.9802 3.2316 3.2316 3.4131 3.4131 3.4708 3.4708 3.7880 3.7880 3.9575 3.9575 4.0712 4.0712 4.1698 4.1698 4.2501 4.2501 4.3306 4.3306 4.4670 4.4670 4.6397 4.6397 4.6947 4.6947 4.8025 4.8025 5.0690 5.0690 5.1797 5.1797 5.3271 5.3271 5.5396 5.5396 5.6785 5.6785 5.8362 5.8362 5.9964 5.9964 6.0887 6.0887 6.2920 6.2920 6.3842 6.3842 6.6541 6.6541 6.6936 6.6936 6.8584 6.8584 7.0018 7.0018 7.1010 7.1010 7.1333 7.1333 7.2038 7.2038 7.2857 7.2857 7.4400 7.4400 7.4591 7.4591 7.6460 7.6460 7.7804 7.7804 8.6865 8.6865 8.6992 8.6992 8.9426 8.9426 9.2000 9.2000 9.4949 9.4949 9.5303 9.5303 11.9548 11.9548 12.1179 12.1179 12.1650 12.1650 12.2221 12.2221 12.4750 12.4750 12.5536 12.5536 12.6017 12.6017 12.9064 12.9064 13.1284 13.1284 13.4725 13.4725 13.7115 13.7115 13.9864 13.9864 15.5119 15.5119 15.6107 15.6107 16.0855 16.0855 16.0917 16.0917 16.1450 16.1450 16.3897 16.3897 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 10222 PWs) bands (ev): -59.1970 -59.1970 -59.1969 -59.1969 -59.1947 -59.1947 -59.1946 -59.1946 -32.0977 -32.0977 -32.0976 -32.0976 -32.0781 -32.0781 -32.0780 -32.0780 -28.4977 -28.4977 -28.4977 -28.4977 -28.4818 -28.4818 -28.4818 -28.4818 -23.5457 -23.5457 -23.5456 -23.5456 -23.4774 -23.4774 -23.4773 -23.4773 -23.4660 -23.4660 -23.4659 -23.4659 -23.3983 -23.3983 -23.3983 -23.3983 -10.1535 -10.1535 -10.1534 -10.1534 -9.9987 -9.9987 -9.9987 -9.9987 -9.8265 -9.8265 -9.8265 -9.8265 -9.7068 -9.7068 -9.7068 -9.7068 -9.6087 -9.6087 -9.6087 -9.6087 -9.3352 -9.3352 -9.3352 -9.3352 -8.6484 -8.6484 -8.6484 -8.6484 -8.4430 -8.4430 -8.4430 -8.4430 -8.3228 -8.3228 -8.3228 -8.3228 -8.2438 -8.2438 -8.2438 -8.2438 -8.0688 -8.0688 -8.0688 -8.0688 -7.7377 -7.7377 -7.7377 -7.7377 -4.6260 -4.6260 -4.6260 -4.6260 3.0205 3.0205 3.0206 3.0206 3.9742 3.9742 3.9742 3.9742 4.0183 4.0183 4.0183 4.0183 4.1894 4.1894 4.1894 4.1894 4.3132 4.3132 4.3132 4.3132 4.4857 4.4857 4.4857 4.4857 4.6539 4.6539 4.6540 4.6540 4.8193 4.8193 4.8193 4.8193 4.9477 4.9477 4.9477 4.9477 6.0252 6.0252 6.0252 6.0252 6.2077 6.2077 6.2078 6.2078 6.3738 6.3738 6.3738 6.3738 6.4735 6.4735 6.4735 6.4735 6.5696 6.5696 6.5697 6.5697 7.2536 7.2536 7.2536 7.2536 7.2847 7.2847 7.2847 7.2847 7.3954 7.3954 7.3954 7.3954 7.8551 7.8551 7.8551 7.8551 8.7174 8.7174 8.7174 8.7174 9.0897 9.0897 9.0897 9.0897 9.4789 9.4789 9.4789 9.4789 12.1530 12.1530 12.1531 12.1531 12.1976 12.1976 12.1976 12.1976 12.5664 12.5664 12.5664 12.5664 12.8707 12.8707 12.8707 12.8707 13.0844 13.0844 13.0845 13.0845 13.9328 13.9328 13.9328 13.9328 15.4717 15.4717 15.4717 15.4717 16.1769 16.1769 16.1769 16.1769 16.3069 16.3069 16.3069 16.3069 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 10240 PWs) bands (ev): -59.1977 -59.1977 -59.1962 -59.1962 -59.1947 -59.1947 -59.1946 -59.1946 -32.1004 -32.1004 -32.0949 -32.0949 -32.0847 -32.0847 -32.0716 -32.0716 -28.5033 -28.5033 -28.4921 -28.4921 -28.4818 -28.4818 -28.4818 -28.4818 -23.5549 -23.5549 -23.5393 -23.5393 -23.5160 -23.5160 -23.4741 -23.4741 -23.4698 -23.4698 -23.4270 -23.4270 -23.4115 -23.4115 -23.3810 -23.3810 -10.1396 -10.1396 -10.1105 -10.1105 -10.0590 -10.0590 -9.9801 -9.9801 -9.9131 -9.9131 -9.7743 -9.7743 -9.7274 -9.7274 -9.6606 -9.6606 -9.5863 -9.5863 -9.5631 -9.5631 -9.3599 -9.3599 -9.3123 -9.3123 -8.8484 -8.8484 -8.6636 -8.6636 -8.5783 -8.5783 -8.5466 -8.5466 -8.4183 -8.4183 -8.2922 -8.2922 -8.2307 -8.2307 -8.1141 -8.1141 -8.0149 -8.0149 -7.8197 -7.8197 -7.7759 -7.7759 -7.6463 -7.6463 -4.8414 -4.8414 -4.4184 -4.4184 2.9802 2.9802 3.2316 3.2316 3.4131 3.4131 3.4708 3.4708 3.7880 3.7880 3.9575 3.9575 4.0712 4.0712 4.1698 4.1698 4.2501 4.2501 4.3306 4.3306 4.4670 4.4670 4.6398 4.6398 4.6947 4.6947 4.8025 4.8025 5.0691 5.0691 5.1797 5.1797 5.3271 5.3271 5.5395 5.5395 5.6785 5.6785 5.8362 5.8362 5.9964 5.9964 6.0887 6.0887 6.2920 6.2920 6.3842 6.3842 6.6541 6.6541 6.6936 6.6936 6.8584 6.8584 7.0018 7.0018 7.1010 7.1010 7.1333 7.1333 7.2038 7.2038 7.2857 7.2857 7.4400 7.4400 7.4591 7.4591 7.6460 7.6460 7.7804 7.7804 8.6865 8.6865 8.6992 8.6992 8.9426 8.9426 9.2000 9.2000 9.4949 9.4949 9.5303 9.5303 11.9548 11.9548 12.1179 12.1179 12.1650 12.1650 12.2221 12.2221 12.4750 12.4750 12.5536 12.5536 12.6017 12.6017 12.9064 12.9064 13.1284 13.1284 13.4725 13.4725 13.7114 13.7114 13.9864 13.9864 15.5119 15.5119 15.6107 15.6107 16.0855 16.0855 16.0917 16.0917 16.1450 16.1450 16.3897 16.3897 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 10237 PWs) bands (ev): -59.1981 -59.1981 -59.1958 -59.1958 -59.1947 -59.1947 -59.1946 -59.1946 -32.1010 -32.1010 -32.0949 -32.0949 -32.0866 -32.0866 -32.0690 -32.0690 -28.5056 -28.5056 -28.4897 -28.4897 -28.4818 -28.4818 -28.4818 -28.4818 -23.5561 -23.5561 -23.5420 -23.5420 -23.5314 -23.5314 -23.4878 -23.4878 -23.4578 -23.4578 -23.4170 -23.4170 -23.4055 -23.4055 -23.3752 -23.3752 -10.1217 -10.1217 -10.1012 -10.1012 -10.0749 -10.0749 -9.9863 -9.9863 -9.9221 -9.9221 -9.7640 -9.7640 -9.7364 -9.7364 -9.6333 -9.6333 -9.5780 -9.5780 -9.5210 -9.5210 -9.3659 -9.3659 -9.3045 -9.3045 -8.9535 -8.9535 -8.7498 -8.7498 -8.6650 -8.6650 -8.5803 -8.5803 -8.4929 -8.4929 -8.3792 -8.3792 -8.1692 -8.1692 -7.9728 -7.9728 -7.9237 -7.9237 -7.7782 -7.7782 -7.7118 -7.7118 -7.5963 -7.5963 -4.9334 -4.9334 -4.3341 -4.3341 2.9425 2.9425 3.2086 3.2086 3.3832 3.3832 3.4342 3.4342 3.4864 3.4864 3.7692 3.7692 3.8088 3.8088 3.9999 3.9999 4.2051 4.2051 4.2909 4.2909 4.4674 4.4674 4.8214 4.8214 4.8863 4.8863 5.1028 5.1028 5.2884 5.2884 5.3978 5.3978 5.4271 5.4271 5.5050 5.5050 5.7302 5.7302 5.8089 5.8089 5.9877 5.9877 6.0459 6.0459 6.5591 6.5591 6.6137 6.6137 6.6478 6.6478 6.7201 6.7201 6.9534 6.9534 6.9995 6.9995 7.0182 7.0182 7.1144 7.1144 7.1807 7.1807 7.2229 7.2229 7.2613 7.2613 7.4468 7.4468 7.6512 7.6512 7.7048 7.7048 8.6518 8.6518 8.6795 8.6795 8.8443 8.8443 9.2867 9.2867 9.5203 9.5203 9.5764 9.5764 11.9306 11.9306 12.0877 12.0877 12.1507 12.1507 12.1672 12.1672 12.4050 12.4050 12.4824 12.4824 12.5145 12.5145 12.8418 12.8418 13.1396 13.1396 13.5154 13.5154 13.7239 13.7239 14.0085 14.0085 15.5266 15.5266 15.5780 15.5780 15.9867 15.9867 16.0771 16.0771 16.0916 16.0916 16.2384 16.2384 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 10204 PWs) bands (ev): -59.1970 -59.1970 -59.1969 -59.1969 -59.1947 -59.1947 -59.1946 -59.1946 -32.0998 -32.0998 -32.0948 -32.0948 -32.0809 -32.0809 -32.0759 -32.0759 -28.4977 -28.4977 -28.4976 -28.4976 -28.4818 -28.4818 -28.4818 -28.4818 -23.5535 -23.5535 -23.5142 -23.5142 -23.5139 -23.5139 -23.4998 -23.4998 -23.4414 -23.4414 -23.4299 -23.4299 -23.4295 -23.4295 -23.3921 -23.3921 -10.1416 -10.1416 -10.1221 -10.1221 -10.0417 -10.0417 -9.9735 -9.9735 -9.9295 -9.9295 -9.7672 -9.7672 -9.7061 -9.7061 -9.6995 -9.6995 -9.6015 -9.6015 -9.5979 -9.5979 -9.3570 -9.3570 -9.3224 -9.3224 -8.6411 -8.6411 -8.6314 -8.6314 -8.4919 -8.4919 -8.4685 -8.4685 -8.3625 -8.3625 -8.2849 -8.2849 -8.2712 -8.2712 -8.2107 -8.2107 -8.0703 -8.0703 -7.8677 -7.8677 -7.8562 -7.8562 -7.7721 -7.7721 -4.6263 -4.6263 -4.6259 -4.6259 3.2496 3.2496 3.2742 3.2742 3.4460 3.4460 3.4749 3.4749 3.9969 3.9969 4.0559 4.0559 4.1347 4.1347 4.1489 4.1489 4.3454 4.3454 4.3786 4.3786 4.4255 4.4255 4.5289 4.5289 4.8177 4.8177 4.8416 4.8416 5.0472 5.0472 5.0584 5.0584 5.1943 5.1943 5.3998 5.3998 5.6437 5.6437 5.6723 5.6723 5.8271 5.8271 5.8345 5.8345 5.9780 5.9780 6.0162 6.0162 6.8279 6.8279 6.8585 6.8585 7.0410 7.0410 7.0437 7.0437 7.1193 7.1193 7.1504 7.1504 7.2371 7.2371 7.3204 7.3204 7.4344 7.4344 7.4950 7.4950 7.7173 7.7173 7.7177 7.7177 8.7182 8.7182 8.7267 8.7267 9.0901 9.0901 9.1062 9.1062 9.4467 9.4467 9.4557 9.4557 11.9707 11.9707 12.0805 12.0805 12.1916 12.1916 12.2381 12.2381 12.5336 12.5336 12.5788 12.5788 12.8507 12.8507 12.9013 12.9013 13.2458 13.2458 13.4331 13.4331 13.7530 13.7530 13.8539 13.8539 15.5943 15.5943 15.6046 15.6046 16.1290 16.1290 16.1483 16.1483 16.2533 16.2533 16.2632 16.2632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5415 ev ! total energy = -1319.38411096 Ry Harris-Foulkes estimate = -1319.38411097 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -368.35210084 Ry hartree contribution = 271.95175395 Ry xc contribution = -317.20312663 Ry ewald contribution = -905.78063745 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Ca2Ta2O7.save init_run : 9.92s CPU 6.31s WALL ( 1 calls) electrons : 525.00s CPU 403.32s WALL ( 1 calls) Called by init_run: wfcinit : 8.09s CPU 5.25s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 432.84s CPU 353.13s WALL ( 20 calls) sum_band : 76.84s CPU 41.08s WALL ( 20 calls) v_of_rho : 0.78s CPU 0.41s WALL ( 21 calls) v_h : 0.04s CPU 0.02s WALL ( 21 calls) v_xc : 0.74s CPU 0.39s WALL ( 21 calls) newd : 14.05s CPU 8.41s WALL ( 21 calls) mix_rho : 0.58s CPU 0.31s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.29s CPU 0.72s WALL ( 533 calls) cegterg : 415.35s CPU 344.00s WALL ( 260 calls) Called by sum_band: sum_band:bec : 10.83s CPU 5.47s WALL ( 260 calls) addusdens : 6.73s CPU 4.38s WALL ( 20 calls) Called by *egterg: h_psi : 194.48s CPU 131.90s WALL ( 1354 calls) s_psi : 29.74s CPU 23.88s WALL ( 1354 calls) g_psi : 0.35s CPU 0.33s WALL ( 1081 calls) cdiaghg : 140.50s CPU 141.48s WALL ( 1341 calls) cegterg:over : 17.16s CPU 17.13s WALL ( 1081 calls) cegterg:upda : 15.82s CPU 14.80s WALL ( 1081 calls) cegterg:last : 5.46s CPU 5.53s WALL ( 260 calls) cdiaghg:chol : 9.50s CPU 9.61s WALL ( 1341 calls) cdiaghg:inve : 7.32s CPU 7.33s WALL ( 1341 calls) cdiaghg:para : 13.82s CPU 13.94s WALL ( 2682 calls) Called by h_psi: h_psi:vloc : 129.13s CPU 84.90s WALL ( 1354 calls) h_psi:vnl : 64.40s CPU 46.30s WALL ( 1354 calls) add_vuspsi : 32.76s CPU 23.95s WALL ( 1354 calls) General routines calbec : 50.71s CPU 32.10s WALL ( 1614 calls) fft : 2.02s CPU 1.04s WALL ( 635 calls) ffts : 0.12s CPU 0.07s WALL ( 164 calls) fftw : 142.87s CPU 89.29s WALL ( 689632 calls) interpolate : 0.41s CPU 0.22s WALL ( 164 calls) Parallel routines fft_scatter : 74.42s CPU 50.09s WALL ( 690431 calls) PWSCF : 9m 2.00s CPU 6m59.99s WALL This run was terminated on: 19:16: 9 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=