Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 8:27 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 36 processors 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 27 8 2065 1460 222 Max 36 28 9 2070 1474 229 Sum 1273 1005 293 74415 52779 8093 bravais-lattice index = 14 lattice parameter (alat) = 6.3011 a.u. unit-cell volume = 547.1149 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 6.301102 celldm(2)= 1.000000 celldm(3)= 2.186900 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.186900 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.457268 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1524227), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1524227), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1524227), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1524227), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.1524227), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.1524227), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.1524227), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.1524227), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.1524227), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.1524227), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.1524227), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.1524227), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.1524227), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.1524227), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.1524227), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.1524227), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.1524227), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.1524227), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.1524227), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.1524227), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.1524227), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.1524227), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.1524227), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.1524227), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.1524227), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.1524227), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.1524227), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.1524227), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 Dense grid: 74415 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 52779 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 412, 86) NL pseudopotentials 0.60 Mb ( 206, 192) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2068) G-vector shells 0.01 Mb ( 1011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 412, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 71.99413, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.4 secs total energy = -804.32227944 Ry Harris-Foulkes estimate = -808.40457965 Ry estimated scf accuracy < 4.88054930 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-03, avg # of iterations = 4.0 total cpu time spent up to now is 32.6 secs total energy = -800.86762936 Ry Harris-Foulkes estimate = -818.95602665 Ry estimated scf accuracy < 77.86493778 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-03, avg # of iterations = 5.6 total cpu time spent up to now is 49.3 secs total energy = -806.76397001 Ry Harris-Foulkes estimate = -808.57959214 Ry estimated scf accuracy < 5.65333118 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-03, avg # of iterations = 3.7 total cpu time spent up to now is 59.0 secs total energy = -807.66010726 Ry Harris-Foulkes estimate = -807.71170636 Ry estimated scf accuracy < 1.89073450 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 1.7 total cpu time spent up to now is 66.8 secs total energy = -807.59799216 Ry Harris-Foulkes estimate = -807.69259015 Ry estimated scf accuracy < 1.11449703 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 1.7 total cpu time spent up to now is 74.6 secs total energy = -807.64002246 Ry Harris-Foulkes estimate = -807.64750128 Ry estimated scf accuracy < 0.08677144 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 5.7 total cpu time spent up to now is 88.3 secs total energy = -807.66014591 Ry Harris-Foulkes estimate = -807.66221265 Ry estimated scf accuracy < 0.00728542 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 5.0 total cpu time spent up to now is 99.3 secs total energy = -807.66031828 Ry Harris-Foulkes estimate = -807.66121298 Ry estimated scf accuracy < 0.01222999 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 3.3 total cpu time spent up to now is 108.9 secs total energy = -807.66027411 Ry Harris-Foulkes estimate = -807.66105965 Ry estimated scf accuracy < 0.00866659 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.3 total cpu time spent up to now is 116.6 secs total energy = -807.66059424 Ry Harris-Foulkes estimate = -807.66065865 Ry estimated scf accuracy < 0.00046627 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 6.3 total cpu time spent up to now is 130.9 secs total energy = -807.66058080 Ry Harris-Foulkes estimate = -807.66072185 Ry estimated scf accuracy < 0.00049796 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 1.0 total cpu time spent up to now is 138.3 secs total energy = -807.66054955 Ry Harris-Foulkes estimate = -807.66060872 Ry estimated scf accuracy < 0.00018913 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 4.2 total cpu time spent up to now is 150.1 secs total energy = -807.66061028 Ry Harris-Foulkes estimate = -807.66061509 Ry estimated scf accuracy < 0.00001673 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 1.4 total cpu time spent up to now is 157.8 secs total energy = -807.66060908 Ry Harris-Foulkes estimate = -807.66061107 Ry estimated scf accuracy < 0.00000598 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-09, avg # of iterations = 4.0 total cpu time spent up to now is 169.4 secs total energy = -807.66061114 Ry Harris-Foulkes estimate = -807.66061123 Ry estimated scf accuracy < 0.00000107 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.1 total cpu time spent up to now is 176.9 secs total energy = -807.66061113 Ry Harris-Foulkes estimate = -807.66061117 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 3.9 total cpu time spent up to now is 187.2 secs total energy = -807.66061115 Ry Harris-Foulkes estimate = -807.66061115 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 3.9 total cpu time spent up to now is 197.5 secs total energy = -807.66061115 Ry Harris-Foulkes estimate = -807.66061115 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.4 total cpu time spent up to now is 205.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6575 PWs) bands (ev): -77.1367 -77.1367 -77.0487 -77.0487 -42.8828 -42.8828 -42.7077 -42.7077 -41.2417 -41.2417 -41.0510 -41.0510 -41.0053 -41.0053 -40.9239 -40.9239 -34.4499 -34.4499 -34.4020 -34.4020 -13.4606 -13.4606 -13.3287 -13.3287 -12.9862 -12.9862 -12.9189 -12.9189 -12.8241 -12.8241 -12.8175 -12.8175 -1.5123 -1.5123 -1.1305 -1.1305 4.9667 4.9667 6.8513 6.8513 8.2776 8.2776 9.5709 9.5709 9.5794 9.5794 9.8352 9.8352 10.4618 10.4618 10.4653 10.4653 11.3150 11.3150 12.4702 12.4702 13.0269 13.0269 13.2322 13.2322 13.7814 13.7814 13.8112 13.8112 14.2250 14.2250 14.2889 14.2889 14.8960 14.8960 14.9906 14.9906 15.1760 15.1760 15.1798 15.1798 15.2589 15.2589 15.8229 15.8229 17.2210 17.2210 17.2416 17.2416 17.7988 17.7989 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 0.1524 ( 6579 PWs) bands (ev): -77.1363 -77.1363 -77.0492 -77.0492 -42.8830 -42.8830 -42.7076 -42.7076 -41.2418 -41.2418 -41.0512 -41.0512 -41.0051 -41.0051 -40.9240 -40.9240 -34.4498 -34.4498 -34.4022 -34.4022 -13.4598 -13.4598 -13.3293 -13.3293 -12.9851 -12.9851 -12.9190 -12.9190 -12.8240 -12.8240 -12.8191 -12.8191 -1.4204 -1.4204 -1.2256 -1.2256 5.0194 5.0194 6.5062 6.5062 8.6968 8.6968 9.5992 9.5992 9.6071 9.6071 10.0121 10.0121 10.4460 10.4460 10.4466 10.4466 11.3153 11.3153 12.3418 12.3418 12.7545 12.7545 13.3828 13.3828 13.4584 13.4584 13.4715 13.4715 14.2403 14.2403 14.2540 14.2540 14.3050 14.3050 14.9930 14.9930 15.7609 15.7609 15.8187 15.8187 16.0006 16.0006 16.0118 16.0118 17.2103 17.2103 17.4230 17.4230 17.8106 17.8106 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 0.0000 0.0000 0.0000 0.0000 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 0.1429-0.0000 ( 6604 PWs) bands (ev): -77.1326 -77.1326 -77.0537 -77.0537 -42.8741 -42.8741 -42.7160 -42.7160 -41.2270 -41.2270 -41.0499 -41.0499 -41.0087 -41.0087 -40.9407 -40.9407 -34.4442 -34.4442 -34.4010 -34.4010 -13.4666 -13.4666 -13.3523 -13.3523 -12.9893 -12.9893 -12.9371 -12.9371 -12.8498 -12.8498 -12.8123 -12.8123 -1.3815 -1.3815 -1.0390 -1.0390 5.1672 5.1672 6.9001 6.9001 8.1343 8.1343 9.5222 9.5222 9.5542 9.5542 9.7708 9.7708 9.9073 9.9073 10.3052 10.3052 11.4635 11.4635 12.4724 12.4724 12.8181 12.8181 13.3107 13.3107 13.4926 13.4926 13.5796 13.5796 14.1068 14.1068 14.1392 14.1392 14.7953 14.7953 14.8448 14.8448 14.8684 14.8684 15.6370 15.6370 15.8104 15.8104 15.8991 15.8991 17.3558 17.3558 17.5800 17.5800 18.2323 18.2323 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 0.6446 0.6446 0.0453 0.0453 0.0083 0.0083 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 0.1429 0.1524 ( 6589 PWs) bands (ev): -77.1323 -77.1323 -77.0535 -77.0535 -42.8741 -42.8741 -42.7160 -42.7160 -41.2270 -41.2270 -41.0499 -41.0499 -41.0085 -41.0085 -40.9408 -40.9408 -34.4440 -34.4440 -34.4011 -34.4011 -13.4660 -13.4660 -13.3529 -13.3529 -12.9884 -12.9884 -12.9373 -12.9373 -12.8498 -12.8498 -12.8132 -12.8132 -1.2993 -1.2993 -1.1230 -1.1230 5.2108 5.2108 6.5549 6.5549 8.6281 8.6281 9.2997 9.2997 9.5832 9.5832 9.9206 9.9206 10.0959 10.0959 10.2874 10.2874 11.4639 11.4639 12.2929 12.2929 12.5416 12.5416 13.0247 13.0247 13.2126 13.2126 13.6724 13.6724 14.1316 14.1316 14.5134 14.5134 14.8147 14.8147 15.0411 15.0411 15.2060 15.2060 15.4406 15.4406 16.1467 16.1467 16.2527 16.2527 16.8171 16.8171 17.1705 17.1705 18.1614 18.1614 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 0.3035 0.3035 0.0000 0.0000 0.0000 0.0000 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 0.2857-0.0000 ( 6622 PWs) bands (ev): -77.1209 -77.1209 -77.0657 -77.0657 -42.8491 -42.8491 -42.7398 -42.7398 -41.1850 -41.1850 -41.0458 -41.0458 -41.0176 -41.0176 -40.9871 -40.9871 -34.4298 -34.4298 -34.3999 -34.3999 -13.4876 -13.4876 -13.4160 -13.4160 -13.0135 -13.0135 -12.9570 -12.9570 -12.8783 -12.8783 -12.8118 -12.8118 -1.0659 -1.0659 -0.8316 -0.8316 5.7016 5.7016 6.9627 6.9627 7.7140 7.7140 8.5700 8.5700 9.5039 9.5039 9.6047 9.6047 9.9506 9.9506 10.0461 10.0461 11.8772 11.8772 12.2482 12.2482 12.5869 12.5869 13.0344 13.0344 13.1265 13.1265 13.3253 13.3253 13.7320 13.7320 13.8977 13.8977 14.1388 14.1388 14.3785 14.3785 15.1663 15.1663 16.0222 16.0222 16.6562 16.6562 16.9208 16.9208 17.1941 17.1941 17.7823 17.7823 17.9629 17.9629 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 0.0000 0.0000 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 0.2857 0.1524 ( 6586 PWs) bands (ev): -77.1201 -77.1201 -77.0652 -77.0652 -42.8490 -42.8490 -42.7395 -42.7395 -41.1849 -41.1849 -41.0456 -41.0456 -41.0174 -41.0174 -40.9869 -40.9869 -34.4297 -34.4297 -34.4000 -34.4000 -13.4875 -13.4875 -13.4163 -13.4163 -13.0131 -13.0131 -12.9574 -12.9574 -12.8777 -12.8777 -12.8122 -12.8122 -1.0101 -1.0101 -0.8857 -0.8857 5.7053 5.7053 6.6178 6.6178 8.1995 8.1995 8.5580 8.5580 9.5304 9.5304 9.5753 9.5753 9.9374 9.9374 10.1508 10.1508 11.8854 11.8854 12.0309 12.0309 12.3266 12.3266 12.9213 12.9213 12.9822 12.9822 13.7477 13.7477 13.7650 13.7650 14.1373 14.1373 14.2544 14.2544 14.3766 14.3766 15.0869 15.0869 16.2531 16.2531 16.4566 16.4566 16.4639 16.4639 17.1157 17.1157 17.5083 17.5083 18.0428 18.0428 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 0.0000 0.0000 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 0.4286-0.0000 ( 6600 PWs) bands (ev): -77.1026 -77.1026 -77.0830 -77.0830 -42.8133 -42.8133 -42.7742 -42.7742 -41.1231 -41.1231 -41.0527 -41.0527 -41.0383 -41.0383 -41.0281 -41.0281 -34.4140 -34.4140 -34.4033 -34.4033 -13.5065 -13.5065 -13.4828 -13.4828 -13.0188 -13.0188 -12.9942 -12.9942 -12.8564 -12.8564 -12.8276 -12.8276 -0.7658 -0.7658 -0.6831 -0.6831 6.3593 6.3593 6.8295 6.8295 7.4139 7.4139 7.6783 7.6783 9.4942 9.4942 9.6344 9.6344 9.8608 9.8608 10.0647 10.0647 12.0151 12.0151 12.2149 12.2149 12.4910 12.4910 13.0582 13.0582 13.1413 13.1413 13.1588 13.1588 13.2050 13.2050 13.4593 13.4593 13.6997 13.6997 13.8069 13.8069 15.6865 15.6865 16.3923 16.3923 16.5898 16.5898 17.3843 17.3843 17.5135 17.5135 17.6516 17.6517 17.9662 17.9663 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 0.0000 0.0000 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 0.4286 0.1524 ( 6599 PWs) bands (ev): -77.1025 -77.1025 -77.0830 -77.0830 -42.8133 -42.8133 -42.7742 -42.7742 -41.1231 -41.1231 -41.0527 -41.0527 -41.0383 -41.0383 -41.0281 -41.0281 -34.4140 -34.4140 -34.4033 -34.4033 -13.5066 -13.5066 -13.4831 -13.4831 -13.0187 -13.0187 -12.9944 -12.9944 -12.8559 -12.8559 -12.8275 -12.8275 -0.7450 -0.7450 -0.6994 -0.6994 6.2419 6.2419 6.5349 6.5349 7.7990 7.7990 7.9007 7.9007 9.5082 9.5082 9.6331 9.6331 9.7716 9.7716 10.0244 10.0244 11.9500 11.9500 12.2661 12.2661 12.5151 12.5151 12.9568 12.9568 13.1015 13.1015 13.2166 13.2166 13.2720 13.2720 13.4105 13.4105 13.7009 13.7009 13.7914 13.7914 15.5554 15.5554 15.9580 15.9580 17.0120 17.0120 17.6348 17.6348 17.6986 17.6987 17.7685 17.7685 17.9568 17.9568 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 0.0000 0.0000 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 = 0.1429 0.1429-0.0000 ( 6603 PWs) bands (ev): -77.1287 -77.1287 -77.0574 -77.0574 -42.8666 -42.8666 -42.7241 -42.7241 -41.2155 -41.2155 -41.0463 -41.0463 -41.0194 -41.0194 -40.9476 -40.9476 -34.4386 -34.4386 -34.3997 -34.3997 -13.4708 -13.4708 -13.3710 -13.3710 -12.9864 -12.9864 -12.9616 -12.9616 -12.8664 -12.8664 -12.8187 -12.8187 -1.2713 -1.2713 -0.9645 -0.9645 5.3536 5.3536 6.9509 6.9509 8.0645 8.0645 9.4657 9.4657 9.5137 9.5137 9.6776 9.6776 9.7324 9.7324 9.9915 9.9915 11.5644 11.5644 12.3606 12.3606 12.6221 12.6221 13.0895 13.0895 13.4523 13.4523 13.5959 13.5959 13.8399 13.8399 14.3930 14.3930 14.5993 14.5993 14.7098 14.7098 15.0815 15.0815 15.4412 15.4412 16.1657 16.1657 16.4462 16.4462 17.4093 17.4093 17.6478 17.6478 17.9137 17.9137 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 0.9990 0.9990 0.0000 0.0000 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 = 0.1429 0.1429 0.1524 ( 6600 PWs) bands (ev): -77.1285 -77.1285 -77.0575 -77.0575 -42.8666 -42.8666 -42.7240 -42.7240 -41.2155 -41.2155 -41.0463 -41.0463 -41.0193 -41.0193 -40.9476 -40.9476 -34.4385 -34.4385 -34.3998 -34.3998 -13.4704 -13.4704 -13.3715 -13.3715 -12.9857 -12.9857 -12.9619 -12.9619 -12.8660 -12.8660 -12.8195 -12.8195 -1.1978 -1.1978 -1.0387 -1.0387 5.3855 5.3855 6.6212 6.6212 8.5796 8.5796 9.1937 9.1937 9.4658 9.4658 9.7550 9.7550 9.8946 9.8946 10.1453 10.1453 11.5686 11.5686 12.2047 12.2047 12.3689 12.3689 12.8467 12.8467 13.1441 13.1441 13.7200 13.7200 14.3082 14.3082 14.4895 14.4895 14.6686 14.6686 14.7803 14.7803 15.4477 15.4477 15.5305 15.5305 15.8977 15.8977 16.4744 16.4744 17.1074 17.1074 17.5062 17.5062 17.9361 17.9361 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 0.9999 0.9999 0.8451 0.8451 0.0000 0.0000 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 = 0.1429 0.2857-0.0000 ( 6631 PWs) bands (ev): -77.1179 -77.1179 -77.0688 -77.0688 -42.8456 -42.8456 -42.7467 -42.7467 -41.1836 -41.1836 -41.0488 -41.0488 -41.0355 -41.0355 -40.9665 -40.9665 -34.4250 -34.4250 -34.3980 -34.3980 -13.4876 -13.4876 -13.4242 -13.4242 -13.0169 -13.0169 -12.9718 -12.9718 -12.8967 -12.8967 -12.8257 -12.8257 -1.0080 -1.0080 -0.7986 -0.7986 5.8456 5.8456 7.0142 7.0142 7.7902 7.7902 8.6319 8.6319 9.3917 9.3917 9.5507 9.5507 9.5965 9.5965 10.1442 10.1442 11.7916 11.7916 12.0934 12.0934 12.3973 12.3973 13.0577 13.0577 13.0715 13.0715 13.3640 13.3640 13.5712 13.5712 14.0531 14.0531 14.3277 14.3277 14.4858 14.4858 15.1815 15.1815 15.7444 15.7444 16.9300 16.9300 16.9599 16.9599 17.2379 17.2379 17.3683 17.3683 17.8709 17.8709 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 0.0000 0.0000 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 = 0.1429 0.2857 0.1524 ( 6609 PWs) bands (ev): -77.1175 -77.1175 -77.0684 -77.0684 -42.8455 -42.8455 -42.7465 -42.7465 -41.1835 -41.1835 -41.0487 -41.0487 -41.0354 -41.0354 -40.9664 -40.9664 -34.4249 -34.4249 -34.3981 -34.3981 -13.4875 -13.4875 -13.4245 -13.4245 -13.0168 -13.0168 -12.9720 -12.9720 -12.8961 -12.8961 -12.8261 -12.8261 -0.9577 -0.9577 -0.8471 -0.8471 5.8340 5.8340 6.7237 6.7237 8.2377 8.2377 8.6042 8.6042 9.3889 9.3889 9.4339 9.4339 9.7157 9.7157 10.1997 10.1997 11.8216 11.8216 12.0363 12.0363 12.1799 12.1799 12.7519 12.7519 13.1724 13.1724 13.5069 13.5069 13.9332 13.9332 14.0961 14.0961 14.3242 14.3242 14.4961 14.4961 15.0753 15.0753 15.5847 15.5847 16.7989 16.7989 16.9532 16.9532 17.2851 17.2851 17.3968 17.3968 17.8141 17.8141 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 0.0000 0.0000 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 = 0.1429 0.4286-0.0000 ( 6605 PWs) bands (ev): -77.1017 -77.1017 -77.0839 -77.0839 -42.8142 -42.8142 -42.7789 -42.7789 -41.1386 -41.1386 -41.0907 -41.0907 -41.0168 -41.0168 -40.9921 -40.9921 -34.4101 -34.4101 -34.4005 -34.4005 -13.5041 -13.5041 -13.4825 -13.4825 -13.0327 -13.0327 -12.9958 -12.9958 -12.8815 -12.8815 -12.8419 -12.8419 -0.7593 -0.7593 -0.6855 -0.6855 6.4449 6.4449 6.8837 6.8837 7.5772 7.5772 7.8282 7.8282 9.3590 9.3590 9.4116 9.4116 9.8986 9.8986 10.1529 10.1529 11.7900 11.7900 12.0829 12.0829 12.4197 12.4197 12.7290 12.7290 13.1379 13.1379 13.1665 13.1665 13.4207 13.4207 13.6788 13.6788 13.9010 13.9010 14.0181 14.0181 15.6147 15.6147 16.1475 16.1475 16.1968 16.1968 16.6886 16.6886 17.8790 17.8790 18.0958 18.0958 18.1611 18.1612 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 0.0000 0.0000 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 = 0.1429 0.4286 0.1524 ( 6613 PWs) bands (ev): -77.1017 -77.1017 -77.0841 -77.0841 -42.8142 -42.8142 -42.7789 -42.7789 -41.1387 -41.1387 -41.0907 -41.0907 -41.0168 -41.0168 -40.9921 -40.9921 -34.4101 -34.4101 -34.4005 -34.4005 -13.5042 -13.5042 -13.4827 -13.4827 -13.0327 -13.0327 -12.9959 -12.9959 -12.8811 -12.8811 -12.8419 -12.8419 -0.7404 -0.7404 -0.7007 -0.7007 6.3338 6.3338 6.6533 6.6533 7.9139 7.9139 8.0050 8.0050 9.3596 9.3596 9.3941 9.3941 9.8350 9.8350 10.0917 10.0917 11.8887 11.8887 12.1558 12.1558 12.4126 12.4126 12.7571 12.7571 12.9883 12.9883 13.1770 13.1770 13.4414 13.4414 13.6878 13.6878 13.8930 13.8930 14.0229 14.0229 15.3052 15.3052 15.4650 15.4650 16.9527 16.9527 17.0389 17.0389 17.8708 17.8708 18.0488 18.0488 18.0901 18.0901 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 0.0000 0.0000 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 = 0.2857 0.2857-0.0000 ( 6609 PWs) bands (ev): -77.1098 -77.1098 -77.0758 -77.0758 -42.8341 -42.8341 -42.7653 -42.7653 -41.1764 -41.1764 -41.0926 -41.0926 -41.0097 -41.0097 -40.9528 -40.9528 -34.4133 -34.4133 -34.3946 -34.3946 -13.4945 -13.4945 -13.4530 -13.4530 -13.0416 -13.0416 -12.9896 -12.9896 -12.9247 -12.9247 -12.8488 -12.8488 -0.8727 -0.8727 -0.7305 -0.7305 6.2192 6.2192 7.0819 7.0819 7.8876 7.8876 8.7316 8.7316 8.8556 8.8556 9.2333 9.2333 9.6681 9.6681 10.3070 10.3070 11.5482 11.5482 12.1357 12.1357 12.1921 12.1921 12.5034 12.5034 13.1115 13.1115 13.2452 13.2452 13.6976 13.6976 14.1244 14.1244 14.3061 14.3061 14.5087 14.5087 15.2971 15.2971 15.5682 15.5682 16.1348 16.1348 17.4267 17.4267 17.6237 17.6237 17.7949 17.7949 18.0592 18.0592 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 0.0000 0.0000 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 = 0.2857 0.2857 0.1524 ( 6625 PWs) bands (ev): -77.1101 -77.1101 -77.0761 -77.0761 -42.8342 -42.8342 -42.7654 -42.7654 -41.1765 -41.1765 -41.0927 -41.0927 -41.0098 -41.0098 -40.9529 -40.9529 -34.4132 -34.4132 -34.3946 -34.3946 -13.4944 -13.4944 -13.4532 -13.4532 -13.0417 -13.0417 -12.9898 -12.9898 -12.9240 -12.9240 -12.8491 -12.8491 -0.8377 -0.8377 -0.7635 -0.7635 6.1682 6.1682 6.9172 6.9172 8.2288 8.2288 8.7399 8.7399 8.7492 8.7492 9.1948 9.1948 9.7625 9.7625 10.2806 10.2806 11.6846 11.6846 12.0321 12.0321 12.1610 12.1610 12.6477 12.6477 13.0075 13.0075 13.2866 13.2866 14.1086 14.1086 14.1394 14.1394 14.1734 14.1734 14.3193 14.3193 14.9314 14.9314 15.1870 15.1870 16.9271 16.9271 17.0702 17.0702 17.6582 17.6582 17.6781 17.6781 18.0592 18.0592 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 6602 PWs) bands (ev): -77.0987 -77.0987 -77.0864 -77.0864 -42.8150 -42.8150 -42.7904 -42.7904 -41.1596 -41.1596 -41.1313 -41.1313 -40.9801 -40.9801 -40.9584 -40.9584 -34.4012 -34.4012 -34.3945 -34.3945 -13.5054 -13.5054 -13.4902 -13.4902 -13.0581 -13.0581 -13.0122 -13.0122 -12.9166 -12.9166 -12.8706 -12.8706 -0.7454 -0.7454 -0.6955 -0.6955 6.6766 6.6766 7.0079 7.0079 7.9021 7.9021 8.1333 8.1333 9.0215 9.0215 9.1485 9.1485 9.9792 9.9792 10.2936 10.2936 11.5519 11.5519 11.9029 11.9029 12.2878 12.2878 12.3217 12.3217 12.9471 12.9471 13.0050 13.0050 13.8437 13.8437 13.9956 13.9956 14.0793 14.0793 14.2050 14.2050 15.5585 15.5585 15.7041 15.7041 15.8929 15.8929 16.6834 16.6834 18.2944 18.2944 18.3519 18.3519 18.4055 18.4055 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 0.0000 0.0000 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 = 0.2857 0.4286 0.1524 ( 6625 PWs) bands (ev): -77.0988 -77.0988 -77.0871 -77.0871 -42.8152 -42.8152 -42.7904 -42.7904 -41.1598 -41.1598 -41.1314 -41.1314 -40.9803 -40.9803 -40.9584 -40.9584 -34.4012 -34.4012 -34.3945 -34.3945 -13.5054 -13.5054 -13.4902 -13.4902 -13.0582 -13.0582 -13.0124 -13.0124 -12.9163 -12.9163 -12.8707 -12.8707 -0.7323 -0.7323 -0.7065 -0.7065 6.5874 6.5874 6.9111 6.9111 8.1126 8.1126 8.2081 8.2081 8.9704 8.9704 9.1139 9.1139 9.9813 9.9813 10.2289 10.2289 11.7517 11.7517 12.0394 12.0394 12.3203 12.3203 12.3525 12.3525 12.8884 12.8884 13.1273 13.1273 13.9012 13.9012 13.9427 13.9427 14.0859 14.0859 14.2041 14.2041 14.7935 14.7935 14.9524 14.9524 16.8065 16.8065 16.9545 16.9545 18.0449 18.0449 18.3408 18.3408 18.3824 18.3824 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 0.6737 0.6737 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 = 0.4286 0.4286-0.0000 ( 6650 PWs) bands (ev): -77.0954 -77.0954 -77.0911 -77.0911 -42.8123 -42.8123 -42.8035 -42.8035 -41.1678 -41.1678 -41.1583 -41.1583 -40.9527 -40.9527 -40.9443 -40.9443 -34.3930 -34.3930 -34.3906 -34.3906 -13.5137 -13.5137 -13.5076 -13.5076 -13.0658 -13.0658 -13.0396 -13.0396 -12.9200 -12.9200 -12.8958 -12.8958 -0.7301 -0.7301 -0.7126 -0.7126 6.9694 6.9694 7.1031 7.1031 8.0306 8.0306 8.1226 8.1226 8.9807 8.9807 9.0806 9.0806 10.1504 10.1504 10.3201 10.3201 11.5354 11.5354 11.6988 11.6988 12.2233 12.2233 12.3046 12.3046 12.7119 12.7119 12.7523 12.7523 13.6972 13.6972 13.8034 13.8034 14.3176 14.3176 14.4175 14.4175 15.5553 15.5553 15.5743 15.5743 16.3275 16.3275 16.9338 16.9338 18.1169 18.1169 18.6135 18.6135 18.6293 18.6293 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 0.0000 0.0000 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 = 0.4286 0.4286 0.1524 ( 6627 PWs) bands (ev): -77.0949 -77.0949 -77.0908 -77.0908 -42.8122 -42.8122 -42.8033 -42.8033 -41.1678 -41.1678 -41.1582 -41.1582 -40.9526 -40.9526 -40.9442 -40.9442 -34.3930 -34.3930 -34.3906 -34.3906 -13.5136 -13.5136 -13.5075 -13.5075 -13.0658 -13.0658 -13.0396 -13.0396 -12.9200 -12.9200 -12.8959 -12.8959 -0.7256 -0.7256 -0.7167 -0.7167 6.9246 6.9246 7.0887 7.0887 8.0984 8.0984 8.1185 8.1185 8.9360 8.9360 9.0326 9.0326 10.1559 10.1559 10.2794 10.2794 11.7413 11.7413 11.9113 11.9113 12.2507 12.2507 12.3664 12.3664 12.7908 12.7908 12.8853 12.8853 13.7715 13.7715 13.8981 13.8981 14.3269 14.3269 14.4133 14.4133 14.5662 14.5662 14.7946 14.7946 16.9518 16.9518 17.1847 17.1847 17.9470 17.9470 18.4449 18.4449 18.6722 18.6722 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 0.6551 0.6551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1524 ( 6589 PWs) bands (ev): -77.1323 -77.1323 -77.0535 -77.0535 -42.8741 -42.8741 -42.7160 -42.7160 -41.2270 -41.2270 -41.0499 -41.0499 -41.0085 -41.0085 -40.9408 -40.9408 -34.4440 -34.4440 -34.4011 -34.4011 -13.4660 -13.4660 -13.3529 -13.3529 -12.9884 -12.9884 -12.9373 -12.9373 -12.8498 -12.8498 -12.8132 -12.8132 -1.2993 -1.2993 -1.1230 -1.1230 5.2108 5.2108 6.5549 6.5549 8.6281 8.6281 9.2997 9.2997 9.5832 9.5832 9.9206 9.9206 10.0959 10.0959 10.2874 10.2874 11.4639 11.4639 12.2929 12.2929 12.5416 12.5416 13.0247 13.0247 13.2126 13.2126 13.6724 13.6724 14.1316 14.1316 14.5134 14.5134 14.8147 14.8147 15.0411 15.0411 15.2060 15.2060 15.4407 15.4407 16.1467 16.1467 16.2527 16.2527 16.8171 16.8171 17.1705 17.1705 18.1614 18.1614 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 0.3036 0.3036 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2857 0.1524 ( 6586 PWs) bands (ev): -77.1201 -77.1201 -77.0652 -77.0652 -42.8490 -42.8490 -42.7395 -42.7395 -41.1849 -41.1849 -41.0456 -41.0456 -41.0174 -41.0174 -40.9869 -40.9869 -34.4297 -34.4297 -34.4000 -34.4000 -13.4875 -13.4875 -13.4163 -13.4163 -13.0131 -13.0131 -12.9574 -12.9574 -12.8777 -12.8777 -12.8122 -12.8122 -1.0101 -1.0101 -0.8857 -0.8857 5.7053 5.7053 6.6178 6.6178 8.1995 8.1995 8.5580 8.5580 9.5304 9.5304 9.5753 9.5753 9.9374 9.9374 10.1508 10.1508 11.8854 11.8854 12.0309 12.0309 12.3266 12.3266 12.9213 12.9213 12.9822 12.9822 13.7477 13.7477 13.7650 13.7650 14.1373 14.1373 14.2544 14.2544 14.3766 14.3766 15.0869 15.0869 16.2531 16.2531 16.4566 16.4566 16.4639 16.4639 17.1157 17.1157 17.5083 17.5083 18.0428 18.0428 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 0.0000 0.0000 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 = 0.0000-0.4286 0.1524 ( 6599 PWs) bands (ev): -77.1025 -77.1025 -77.0830 -77.0830 -42.8133 -42.8133 -42.7742 -42.7742 -41.1231 -41.1231 -41.0527 -41.0527 -41.0383 -41.0383 -41.0281 -41.0281 -34.4140 -34.4140 -34.4033 -34.4033 -13.5066 -13.5066 -13.4831 -13.4831 -13.0187 -13.0187 -12.9944 -12.9944 -12.8559 -12.8559 -12.8275 -12.8275 -0.7450 -0.7450 -0.6994 -0.6994 6.2419 6.2419 6.5349 6.5349 7.7990 7.7990 7.9007 7.9007 9.5082 9.5082 9.6331 9.6331 9.7716 9.7716 10.0244 10.0244 11.9500 11.9500 12.2661 12.2661 12.5151 12.5151 12.9568 12.9568 13.1015 13.1015 13.2166 13.2166 13.2720 13.2720 13.4105 13.4105 13.7009 13.7009 13.7914 13.7914 15.5554 15.5554 15.9580 15.9580 17.0120 17.0120 17.6348 17.6348 17.6986 17.6987 17.7685 17.7685 17.9568 17.9568 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 0.0000 0.0000 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 = 0.1429-0.1429-0.0000 ( 6603 PWs) bands (ev): -77.1287 -77.1287 -77.0574 -77.0574 -42.8666 -42.8666 -42.7241 -42.7241 -41.2155 -41.2155 -41.0463 -41.0463 -41.0194 -41.0194 -40.9476 -40.9476 -34.4386 -34.4386 -34.3997 -34.3997 -13.4708 -13.4708 -13.3710 -13.3710 -12.9864 -12.9864 -12.9616 -12.9616 -12.8664 -12.8664 -12.8187 -12.8187 -1.2713 -1.2713 -0.9645 -0.9645 5.3536 5.3536 6.9509 6.9509 8.0645 8.0645 9.4657 9.4657 9.5137 9.5137 9.6776 9.6776 9.7324 9.7324 9.9915 9.9915 11.5644 11.5644 12.3606 12.3606 12.6221 12.6221 13.0895 13.0895 13.4523 13.4523 13.5959 13.5959 13.8399 13.8399 14.3930 14.3930 14.5993 14.5993 14.7098 14.7098 15.0815 15.0815 15.4412 15.4412 16.1657 16.1657 16.4462 16.4462 17.4093 17.4093 17.6478 17.6478 17.9137 17.9137 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 0.9990 0.9990 0.0000 0.0000 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 = 0.1429-0.1429 0.1524 ( 6600 PWs) bands (ev): -77.1285 -77.1285 -77.0575 -77.0575 -42.8666 -42.8666 -42.7240 -42.7240 -41.2155 -41.2155 -41.0463 -41.0463 -41.0193 -41.0193 -40.9476 -40.9476 -34.4385 -34.4385 -34.3998 -34.3998 -13.4704 -13.4704 -13.3715 -13.3715 -12.9857 -12.9857 -12.9619 -12.9619 -12.8660 -12.8660 -12.8195 -12.8195 -1.1978 -1.1978 -1.0387 -1.0387 5.3855 5.3855 6.6212 6.6212 8.5796 8.5796 9.1937 9.1937 9.4658 9.4658 9.7550 9.7550 9.8946 9.8946 10.1453 10.1453 11.5686 11.5686 12.2047 12.2047 12.3689 12.3689 12.8467 12.8467 13.1441 13.1441 13.7200 13.7200 14.3082 14.3082 14.4895 14.4895 14.6686 14.6686 14.7803 14.7803 15.4477 15.4477 15.5305 15.5305 15.8977 15.8977 16.4744 16.4744 17.1074 17.1074 17.5062 17.5062 17.9361 17.9362 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 0.8449 0.8449 0.0000 0.0000 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 =-0.1429 0.1429 0.1524 ( 6600 PWs) bands (ev): -77.1285 -77.1285 -77.0575 -77.0575 -42.8666 -42.8666 -42.7240 -42.7240 -41.2155 -41.2155 -41.0463 -41.0463 -41.0193 -41.0193 -40.9476 -40.9476 -34.4385 -34.4385 -34.3998 -34.3998 -13.4704 -13.4704 -13.3715 -13.3715 -12.9857 -12.9857 -12.9619 -12.9619 -12.8660 -12.8660 -12.8195 -12.8195 -1.1978 -1.1978 -1.0387 -1.0387 5.3855 5.3855 6.6212 6.6212 8.5796 8.5796 9.1937 9.1937 9.4658 9.4658 9.7550 9.7550 9.8946 9.8946 10.1453 10.1453 11.5686 11.5686 12.2047 12.2047 12.3689 12.3689 12.8467 12.8467 13.1441 13.1441 13.7200 13.7200 14.3082 14.3082 14.4895 14.4895 14.6686 14.6686 14.7803 14.7803 15.4477 15.4477 15.5305 15.5305 15.8977 15.8977 16.4744 16.4744 17.1074 17.1074 17.5062 17.5062 17.9361 17.9362 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 0.9999 0.9999 0.8452 0.8452 0.0000 0.0000 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 = 0.2857-0.1429-0.0000 ( 6631 PWs) bands (ev): -77.1179 -77.1179 -77.0688 -77.0688 -42.8456 -42.8456 -42.7467 -42.7467 -41.1836 -41.1836 -41.0488 -41.0488 -41.0355 -41.0355 -40.9665 -40.9665 -34.4250 -34.4250 -34.3980 -34.3980 -13.4876 -13.4876 -13.4242 -13.4242 -13.0169 -13.0169 -12.9718 -12.9718 -12.8967 -12.8967 -12.8257 -12.8257 -1.0080 -1.0080 -0.7986 -0.7986 5.8456 5.8456 7.0142 7.0142 7.7902 7.7902 8.6319 8.6319 9.3917 9.3917 9.5507 9.5507 9.5965 9.5965 10.1442 10.1442 11.7916 11.7916 12.0934 12.0934 12.3973 12.3973 13.0577 13.0577 13.0715 13.0715 13.3640 13.3640 13.5712 13.5712 14.0531 14.0531 14.3277 14.3277 14.4858 14.4858 15.1815 15.1815 15.7444 15.7444 16.9300 16.9300 16.9599 16.9599 17.2379 17.2379 17.3683 17.3683 17.8709 17.8709 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 0.0000 0.0000 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 =-0.1429-0.2857 0.1524 ( 6609 PWs) bands (ev): -77.1175 -77.1175 -77.0684 -77.0684 -42.8455 -42.8455 -42.7465 -42.7465 -41.1835 -41.1835 -41.0487 -41.0487 -41.0354 -41.0354 -40.9664 -40.9664 -34.4249 -34.4249 -34.3981 -34.3981 -13.4875 -13.4875 -13.4245 -13.4245 -13.0168 -13.0168 -12.9720 -12.9720 -12.8961 -12.8961 -12.8261 -12.8261 -0.9577 -0.9577 -0.8471 -0.8471 5.8340 5.8340 6.7237 6.7237 8.2377 8.2377 8.6042 8.6042 9.3889 9.3889 9.4339 9.4339 9.7157 9.7157 10.1997 10.1997 11.8216 11.8216 12.0363 12.0363 12.1799 12.1799 12.7519 12.7519 13.1724 13.1724 13.5069 13.5069 13.9332 13.9332 14.0961 14.0961 14.3242 14.3242 14.4961 14.4961 15.0753 15.0753 15.5847 15.5847 16.7989 16.7989 16.9532 16.9532 17.2851 17.2851 17.3968 17.3968 17.8141 17.8141 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 0.0000 0.0000 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 = 0.2857-0.1429 0.1524 ( 6609 PWs) bands (ev): -77.1175 -77.1175 -77.0684 -77.0684 -42.8455 -42.8455 -42.7465 -42.7465 -41.1835 -41.1835 -41.0487 -41.0487 -41.0354 -41.0354 -40.9664 -40.9664 -34.4249 -34.4249 -34.3981 -34.3981 -13.4875 -13.4875 -13.4245 -13.4245 -13.0168 -13.0168 -12.9720 -12.9720 -12.8961 -12.8961 -12.8261 -12.8261 -0.9577 -0.9577 -0.8471 -0.8471 5.8340 5.8340 6.7237 6.7237 8.2377 8.2377 8.6042 8.6042 9.3889 9.3889 9.4339 9.4339 9.7157 9.7157 10.1997 10.1997 11.8216 11.8216 12.0363 12.0363 12.1799 12.1799 12.7519 12.7519 13.1724 13.1724 13.5069 13.5069 13.9332 13.9332 14.0961 14.0961 14.3242 14.3242 14.4962 14.4962 15.0753 15.0753 15.5847 15.5847 16.7989 16.7989 16.9532 16.9532 17.2850 17.2850 17.3968 17.3968 17.8141 17.8141 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 0.0000 0.0000 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 =-0.2857 0.1429 0.1524 ( 6609 PWs) bands (ev): -77.1175 -77.1175 -77.0684 -77.0684 -42.8455 -42.8455 -42.7465 -42.7465 -41.1835 -41.1835 -41.0487 -41.0487 -41.0354 -41.0354 -40.9664 -40.9664 -34.4249 -34.4249 -34.3981 -34.3981 -13.4875 -13.4875 -13.4245 -13.4245 -13.0168 -13.0168 -12.9720 -12.9720 -12.8961 -12.8961 -12.8261 -12.8261 -0.9577 -0.9577 -0.8471 -0.8471 5.8340 5.8340 6.7237 6.7237 8.2377 8.2377 8.6042 8.6042 9.3889 9.3889 9.4339 9.4339 9.7157 9.7157 10.1997 10.1997 11.8216 11.8216 12.0363 12.0363 12.1799 12.1799 12.7519 12.7519 13.1724 13.1724 13.5069 13.5069 13.9332 13.9332 14.0961 14.0961 14.3242 14.3242 14.4961 14.4961 15.0753 15.0753 15.5847 15.5847 16.7989 16.7989 16.9532 16.9532 17.2851 17.2851 17.3968 17.3968 17.8141 17.8141 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 0.0000 0.0000 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 = 0.4286-0.1429-0.0000 ( 6605 PWs) bands (ev): -77.1017 -77.1017 -77.0839 -77.0839 -42.8142 -42.8142 -42.7789 -42.7789 -41.1386 -41.1386 -41.0907 -41.0907 -41.0168 -41.0168 -40.9921 -40.9921 -34.4101 -34.4101 -34.4005 -34.4005 -13.5041 -13.5041 -13.4825 -13.4825 -13.0327 -13.0327 -12.9958 -12.9958 -12.8815 -12.8815 -12.8419 -12.8419 -0.7593 -0.7593 -0.6855 -0.6855 6.4449 6.4449 6.8837 6.8837 7.5772 7.5772 7.8282 7.8282 9.3590 9.3590 9.4116 9.4116 9.8986 9.8986 10.1529 10.1529 11.7900 11.7900 12.0829 12.0829 12.4197 12.4197 12.7290 12.7290 13.1379 13.1379 13.1665 13.1665 13.4207 13.4207 13.6788 13.6788 13.9010 13.9010 14.0181 14.0181 15.6147 15.6147 16.1475 16.1475 16.1968 16.1968 16.6886 16.6886 17.8790 17.8790 18.0958 18.0958 18.1611 18.1611 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 0.0000 0.0000 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 =-0.1429-0.4286 0.1524 ( 6613 PWs) bands (ev): -77.1017 -77.1017 -77.0841 -77.0841 -42.8142 -42.8142 -42.7789 -42.7789 -41.1387 -41.1387 -41.0907 -41.0907 -41.0168 -41.0168 -40.9921 -40.9921 -34.4101 -34.4101 -34.4005 -34.4005 -13.5042 -13.5042 -13.4827 -13.4827 -13.0327 -13.0327 -12.9959 -12.9959 -12.8811 -12.8811 -12.8419 -12.8419 -0.7404 -0.7404 -0.7007 -0.7007 6.3338 6.3338 6.6533 6.6533 7.9139 7.9139 8.0050 8.0050 9.3596 9.3596 9.3941 9.3941 9.8350 9.8350 10.0917 10.0917 11.8887 11.8887 12.1558 12.1558 12.4126 12.4126 12.7571 12.7571 12.9883 12.9883 13.1770 13.1770 13.4414 13.4414 13.6878 13.6878 13.8930 13.8930 14.0229 14.0229 15.3052 15.3052 15.4650 15.4650 16.9527 16.9527 17.0389 17.0389 17.8708 17.8708 18.0488 18.0488 18.0901 18.0901 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 0.0000 0.0000 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 = 0.4286-0.1429 0.1524 ( 6613 PWs) bands (ev): -77.1017 -77.1017 -77.0841 -77.0841 -42.8142 -42.8142 -42.7789 -42.7789 -41.1387 -41.1387 -41.0907 -41.0907 -41.0168 -41.0168 -40.9921 -40.9921 -34.4101 -34.4101 -34.4005 -34.4005 -13.5042 -13.5042 -13.4827 -13.4827 -13.0327 -13.0327 -12.9959 -12.9959 -12.8811 -12.8811 -12.8419 -12.8419 -0.7404 -0.7404 -0.7007 -0.7007 6.3338 6.3338 6.6533 6.6533 7.9139 7.9139 8.0050 8.0050 9.3596 9.3596 9.3941 9.3941 9.8350 9.8350 10.0917 10.0917 11.8887 11.8887 12.1558 12.1558 12.4126 12.4126 12.7571 12.7571 12.9883 12.9883 13.1770 13.1770 13.4414 13.4414 13.6878 13.6878 13.8930 13.8930 14.0229 14.0229 15.3052 15.3052 15.4650 15.4650 16.9527 16.9527 17.0389 17.0389 17.8708 17.8708 18.0488 18.0488 18.0901 18.0901 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 0.0000 0.0000 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 =-0.4286 0.1429 0.1524 ( 6613 PWs) bands (ev): -77.1017 -77.1017 -77.0841 -77.0841 -42.8142 -42.8142 -42.7789 -42.7789 -41.1387 -41.1387 -41.0907 -41.0907 -41.0168 -41.0168 -40.9921 -40.9921 -34.4101 -34.4101 -34.4005 -34.4005 -13.5042 -13.5042 -13.4827 -13.4827 -13.0327 -13.0327 -12.9959 -12.9959 -12.8811 -12.8811 -12.8419 -12.8419 -0.7404 -0.7404 -0.7007 -0.7007 6.3338 6.3338 6.6533 6.6533 7.9139 7.9139 8.0050 8.0050 9.3596 9.3596 9.3941 9.3941 9.8350 9.8350 10.0917 10.0917 11.8887 11.8887 12.1558 12.1558 12.4126 12.4126 12.7571 12.7571 12.9883 12.9883 13.1770 13.1770 13.4414 13.4414 13.6878 13.6878 13.8930 13.8930 14.0229 14.0229 15.3052 15.3052 15.4650 15.4650 16.9527 16.9527 17.0390 17.0390 17.8708 17.8708 18.0488 18.0488 18.0901 18.0901 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 0.0000 0.0000 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 = 0.2857-0.2857-0.0000 ( 6609 PWs) bands (ev): -77.1098 -77.1098 -77.0758 -77.0758 -42.8341 -42.8341 -42.7653 -42.7653 -41.1764 -41.1764 -41.0926 -41.0926 -41.0097 -41.0097 -40.9528 -40.9528 -34.4133 -34.4133 -34.3946 -34.3946 -13.4945 -13.4945 -13.4530 -13.4530 -13.0416 -13.0416 -12.9896 -12.9896 -12.9247 -12.9247 -12.8488 -12.8488 -0.8727 -0.8727 -0.7305 -0.7305 6.2192 6.2192 7.0819 7.0819 7.8876 7.8876 8.7316 8.7316 8.8556 8.8556 9.2333 9.2333 9.6681 9.6681 10.3070 10.3070 11.5482 11.5482 12.1357 12.1357 12.1921 12.1921 12.5034 12.5034 13.1115 13.1115 13.2452 13.2452 13.6976 13.6976 14.1244 14.1244 14.3061 14.3061 14.5087 14.5087 15.2971 15.2971 15.5682 15.5682 16.1348 16.1348 17.4267 17.4267 17.6237 17.6237 17.7949 17.7949 18.0592 18.0592 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 0.0000 0.0000 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 = 0.2857-0.2857 0.1524 ( 6625 PWs) bands (ev): -77.1101 -77.1101 -77.0761 -77.0761 -42.8342 -42.8342 -42.7654 -42.7654 -41.1765 -41.1765 -41.0927 -41.0927 -41.0098 -41.0098 -40.9529 -40.9529 -34.4132 -34.4132 -34.3946 -34.3946 -13.4944 -13.4944 -13.4532 -13.4532 -13.0417 -13.0417 -12.9898 -12.9898 -12.9240 -12.9240 -12.8491 -12.8491 -0.8377 -0.8377 -0.7635 -0.7635 6.1682 6.1682 6.9172 6.9172 8.2288 8.2288 8.7399 8.7399 8.7492 8.7492 9.1948 9.1948 9.7625 9.7625 10.2806 10.2806 11.6846 11.6846 12.0321 12.0321 12.1610 12.1610 12.6477 12.6477 13.0075 13.0075 13.2866 13.2866 14.1086 14.1086 14.1394 14.1394 14.1734 14.1734 14.3193 14.3193 14.9314 14.9314 15.1870 15.1870 16.9271 16.9271 17.0702 17.0702 17.6582 17.6582 17.6781 17.6781 18.0592 18.0592 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1524 ( 6625 PWs) bands (ev): -77.1101 -77.1101 -77.0761 -77.0761 -42.8342 -42.8342 -42.7654 -42.7654 -41.1765 -41.1765 -41.0927 -41.0927 -41.0098 -41.0098 -40.9529 -40.9529 -34.4132 -34.4132 -34.3946 -34.3946 -13.4944 -13.4944 -13.4532 -13.4532 -13.0417 -13.0417 -12.9898 -12.9898 -12.9240 -12.9240 -12.8491 -12.8491 -0.8377 -0.8377 -0.7635 -0.7635 6.1682 6.1682 6.9172 6.9172 8.2288 8.2288 8.7399 8.7399 8.7492 8.7492 9.1948 9.1948 9.7625 9.7625 10.2806 10.2806 11.6846 11.6846 12.0321 12.0321 12.1610 12.1610 12.6477 12.6477 13.0075 13.0075 13.2866 13.2866 14.1087 14.1087 14.1394 14.1394 14.1734 14.1734 14.3193 14.3193 14.9314 14.9314 15.1870 15.1870 16.9271 16.9271 17.0702 17.0702 17.6582 17.6582 17.6781 17.6781 18.0592 18.0592 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 6602 PWs) bands (ev): -77.0987 -77.0987 -77.0864 -77.0864 -42.8150 -42.8150 -42.7904 -42.7904 -41.1596 -41.1596 -41.1313 -41.1313 -40.9801 -40.9801 -40.9584 -40.9584 -34.4012 -34.4012 -34.3945 -34.3945 -13.5054 -13.5054 -13.4902 -13.4902 -13.0581 -13.0581 -13.0122 -13.0122 -12.9166 -12.9166 -12.8706 -12.8706 -0.7454 -0.7454 -0.6955 -0.6955 6.6766 6.6766 7.0079 7.0079 7.9021 7.9021 8.1333 8.1333 9.0215 9.0215 9.1485 9.1485 9.9792 9.9792 10.2936 10.2936 11.5519 11.5519 11.9029 11.9029 12.2878 12.2878 12.3217 12.3217 12.9471 12.9471 13.0050 13.0050 13.8437 13.8437 13.9956 13.9956 14.0793 14.0793 14.2050 14.2050 15.5585 15.5585 15.7041 15.7041 15.8929 15.8929 16.6834 16.6834 18.2944 18.2944 18.3519 18.3519 18.4055 18.4055 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 0.0000 0.0000 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 =-0.2857-0.4286 0.1524 ( 6625 PWs) bands (ev): -77.0988 -77.0988 -77.0871 -77.0871 -42.8152 -42.8152 -42.7904 -42.7904 -41.1598 -41.1598 -41.1314 -41.1314 -40.9803 -40.9803 -40.9584 -40.9584 -34.4012 -34.4012 -34.3945 -34.3945 -13.5054 -13.5054 -13.4902 -13.4902 -13.0582 -13.0582 -13.0124 -13.0124 -12.9163 -12.9163 -12.8707 -12.8707 -0.7323 -0.7323 -0.7065 -0.7065 6.5874 6.5874 6.9111 6.9111 8.1126 8.1126 8.2081 8.2081 8.9704 8.9704 9.1139 9.1139 9.9813 9.9813 10.2289 10.2289 11.7517 11.7517 12.0394 12.0394 12.3203 12.3203 12.3525 12.3525 12.8884 12.8884 13.1273 13.1273 13.9012 13.9012 13.9427 13.9427 14.0859 14.0859 14.2041 14.2041 14.7935 14.7935 14.9524 14.9524 16.8065 16.8065 16.9545 16.9545 18.0449 18.0449 18.3408 18.3408 18.3824 18.3824 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 0.6738 0.6738 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 = 0.4286-0.2857 0.1524 ( 6625 PWs) bands (ev): -77.0988 -77.0988 -77.0871 -77.0871 -42.8152 -42.8152 -42.7904 -42.7904 -41.1598 -41.1598 -41.1314 -41.1314 -40.9803 -40.9803 -40.9584 -40.9584 -34.4012 -34.4012 -34.3945 -34.3945 -13.5054 -13.5054 -13.4902 -13.4902 -13.0582 -13.0582 -13.0124 -13.0124 -12.9163 -12.9163 -12.8707 -12.8707 -0.7323 -0.7323 -0.7065 -0.7065 6.5874 6.5874 6.9111 6.9111 8.1126 8.1126 8.2081 8.2081 8.9704 8.9704 9.1139 9.1139 9.9813 9.9813 10.2289 10.2289 11.7517 11.7517 12.0394 12.0394 12.3203 12.3203 12.3525 12.3525 12.8884 12.8884 13.1273 13.1273 13.9012 13.9012 13.9427 13.9427 14.0859 14.0859 14.2041 14.2041 14.7935 14.7935 14.9524 14.9524 16.8065 16.8065 16.9545 16.9545 18.0449 18.0449 18.3408 18.3408 18.3824 18.3824 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 0.6738 0.6738 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 =-0.4286 0.2857 0.1524 ( 6625 PWs) bands (ev): -77.0988 -77.0988 -77.0871 -77.0871 -42.8152 -42.8152 -42.7904 -42.7904 -41.1598 -41.1598 -41.1314 -41.1314 -40.9803 -40.9803 -40.9584 -40.9584 -34.4012 -34.4012 -34.3945 -34.3945 -13.5054 -13.5054 -13.4902 -13.4902 -13.0582 -13.0582 -13.0124 -13.0124 -12.9163 -12.9163 -12.8707 -12.8707 -0.7323 -0.7323 -0.7065 -0.7065 6.5874 6.5874 6.9111 6.9111 8.1126 8.1126 8.2081 8.2081 8.9704 8.9704 9.1139 9.1139 9.9813 9.9813 10.2289 10.2289 11.7517 11.7517 12.0394 12.0394 12.3203 12.3203 12.3525 12.3525 12.8884 12.8884 13.1273 13.1273 13.9012 13.9012 13.9427 13.9427 14.0859 14.0859 14.2041 14.2041 14.7935 14.7935 14.9524 14.9524 16.8065 16.8065 16.9545 16.9545 18.0449 18.0449 18.3408 18.3408 18.3824 18.3824 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 0.6738 0.6738 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 = 0.4286-0.4286 0.0000 ( 6650 PWs) bands (ev): -77.0954 -77.0954 -77.0911 -77.0911 -42.8123 -42.8123 -42.8035 -42.8035 -41.1678 -41.1678 -41.1583 -41.1583 -40.9527 -40.9527 -40.9443 -40.9443 -34.3930 -34.3930 -34.3906 -34.3906 -13.5137 -13.5137 -13.5076 -13.5076 -13.0658 -13.0658 -13.0396 -13.0396 -12.9200 -12.9200 -12.8958 -12.8958 -0.7301 -0.7301 -0.7126 -0.7126 6.9694 6.9694 7.1031 7.1031 8.0306 8.0306 8.1226 8.1226 8.9807 8.9807 9.0806 9.0806 10.1504 10.1504 10.3201 10.3201 11.5354 11.5354 11.6988 11.6988 12.2233 12.2233 12.3046 12.3046 12.7119 12.7119 12.7523 12.7523 13.6972 13.6972 13.8034 13.8034 14.3176 14.3176 14.4175 14.4175 15.5553 15.5553 15.5743 15.5743 16.3275 16.3275 16.9338 16.9338 18.1169 18.1169 18.6135 18.6135 18.6293 18.6293 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 0.0000 0.0000 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 = 0.4286-0.4286 0.1524 ( 6627 PWs) bands (ev): -77.0949 -77.0949 -77.0908 -77.0908 -42.8122 -42.8122 -42.8033 -42.8033 -41.1678 -41.1678 -41.1582 -41.1582 -40.9526 -40.9526 -40.9442 -40.9442 -34.3930 -34.3930 -34.3906 -34.3906 -13.5136 -13.5136 -13.5075 -13.5075 -13.0658 -13.0658 -13.0396 -13.0396 -12.9200 -12.9200 -12.8959 -12.8959 -0.7256 -0.7256 -0.7167 -0.7167 6.9246 6.9246 7.0887 7.0887 8.0984 8.0984 8.1185 8.1185 8.9360 8.9360 9.0326 9.0326 10.1559 10.1559 10.2794 10.2794 11.7413 11.7413 11.9113 11.9113 12.2507 12.2507 12.3664 12.3664 12.7908 12.7908 12.8853 12.8853 13.7715 13.7715 13.8981 13.8981 14.3269 14.3269 14.4133 14.4133 14.5662 14.5662 14.7946 14.7946 16.9518 16.9518 17.1847 17.1847 17.9470 17.9470 18.4449 18.4449 18.6722 18.6722 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 0.6550 0.6550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1524 ( 6627 PWs) bands (ev): -77.0949 -77.0949 -77.0908 -77.0908 -42.8122 -42.8122 -42.8033 -42.8033 -41.1678 -41.1678 -41.1582 -41.1582 -40.9526 -40.9526 -40.9442 -40.9442 -34.3930 -34.3930 -34.3906 -34.3906 -13.5136 -13.5136 -13.5075 -13.5075 -13.0658 -13.0658 -13.0396 -13.0396 -12.9200 -12.9200 -12.8959 -12.8959 -0.7256 -0.7256 -0.7167 -0.7167 6.9246 6.9246 7.0887 7.0887 8.0984 8.0984 8.1185 8.1185 8.9360 8.9360 9.0326 9.0326 10.1559 10.1559 10.2794 10.2794 11.7413 11.7413 11.9113 11.9113 12.2507 12.2507 12.3664 12.3664 12.7908 12.7908 12.8854 12.8854 13.7715 13.7715 13.8981 13.8981 14.3269 14.3269 14.4133 14.4133 14.5662 14.5662 14.7946 14.7946 16.9518 16.9518 17.1847 17.1847 17.9470 17.9470 18.4449 18.4449 18.6722 18.6722 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 0.6551 0.6551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8034 ev ! total energy = -807.66061115 Ry Harris-Foulkes estimate = -807.66061115 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -515.72087596 Ry hartree contribution = 295.91543073 Ry xc contribution = -111.95934165 Ry ewald contribution = -475.89545411 Ry smearing contrib. (-TS) = -0.00037016 Ry convergence has been achieved in 19 iterations Writing output data file ScCoC2.save init_run : 3.80s CPU 4.76s WALL ( 1 calls) electrons : 192.99s CPU 199.04s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 3.73s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 169.18s CPU 174.53s WALL ( 19 calls) sum_band : 22.42s CPU 22.68s WALL ( 19 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.08s CPU 0.08s WALL ( 20 calls) newd : 1.24s CPU 1.28s WALL ( 20 calls) mix_rho : 0.07s CPU 0.08s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.70s WALL ( 1716 calls) cegterg : 161.47s CPU 163.23s WALL ( 836 calls) Called by sum_band: sum_band:bec : 2.50s CPU 2.48s WALL ( 836 calls) addusdens : 0.62s CPU 0.64s WALL ( 19 calls) Called by *egterg: h_psi : 90.96s CPU 92.07s WALL ( 3616 calls) s_psi : 8.66s CPU 8.67s WALL ( 3616 calls) g_psi : 0.29s CPU 0.25s WALL ( 2736 calls) cdiaghg : 42.44s CPU 42.83s WALL ( 3572 calls) cegterg:over : 7.06s CPU 7.07s WALL ( 2736 calls) cegterg:upda : 6.03s CPU 6.23s WALL ( 2736 calls) cegterg:last : 2.22s CPU 2.20s WALL ( 836 calls) cdiaghg:chol : 2.50s CPU 2.52s WALL ( 3572 calls) cdiaghg:inve : 1.65s CPU 1.71s WALL ( 3572 calls) cdiaghg:para : 3.22s CPU 3.19s WALL ( 7144 calls) Called by h_psi: h_psi:vloc : 74.54s CPU 75.50s WALL ( 3616 calls) h_psi:vnl : 15.95s CPU 16.12s WALL ( 3616 calls) add_vuspsi : 8.27s CPU 8.41s WALL ( 3616 calls) General routines calbec : 10.64s CPU 10.68s WALL ( 4452 calls) fft : 0.18s CPU 0.17s WALL ( 604 calls) ffts : 0.03s CPU 0.03s WALL ( 156 calls) fftw : 83.52s CPU 84.70s WALL ( 865792 calls) interpolate : 0.09s CPU 0.08s WALL ( 156 calls) Parallel routines fft_scatter : 30.99s CPU 31.42s WALL ( 866552 calls) PWSCF : 3m22.28s CPU 3m32.42s WALL This run was terminated on: 16:11:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=