Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:15:28 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 K.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 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 37 36 10 2117 2070 318 Max 39 37 11 2125 2093 325 Sum 1353 1313 373 76333 74941 11545 bravais-lattice index = 14 lattice parameter (alat) = 7.2017 a.u. unit-cell volume = 775.0702 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 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)= 7.201746 celldm(2)= 1.000000 celldm(3)= 2.075046 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 2.075046 ) 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 0.481917 ) 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 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Co 17.00 58.93320 Co( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 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= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1606390), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1606390), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1606390), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1606390), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1606390), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1606390), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1606390), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1606390), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1606390), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1606390), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1606390), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1606390), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1606390), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1606390), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1606390), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1606390), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1606390), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1606390), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1606390), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1606390), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1606390), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 76333 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 74941 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 554, 92) NL pseudopotentials 0.81 Mb ( 277, 192) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2125) G-vector shells 0.01 Mb ( 1010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.11 Mb ( 554, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 75.96175, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 19.9 secs total energy = -806.18574555 Ry Harris-Foulkes estimate = -809.98917975 Ry estimated scf accuracy < 4.66990679 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 3.5 total cpu time spent up to now is 35.5 secs total energy = -803.98780962 Ry Harris-Foulkes estimate = -820.40899175 Ry estimated scf accuracy < 66.97157555 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 4.6 total cpu time spent up to now is 51.6 secs total energy = -808.12922755 Ry Harris-Foulkes estimate = -810.42657972 Ry estimated scf accuracy < 10.13133948 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 1.0 total cpu time spent up to now is 60.0 secs total energy = -808.95555281 Ry Harris-Foulkes estimate = -809.12937269 Ry estimated scf accuracy < 0.83391339 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.9 total cpu time spent up to now is 72.4 secs total energy = -809.19888994 Ry Harris-Foulkes estimate = -809.21576730 Ry estimated scf accuracy < 0.05547930 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-05, avg # of iterations = 4.1 total cpu time spent up to now is 83.1 secs total energy = -809.20107280 Ry Harris-Foulkes estimate = -809.20431603 Ry estimated scf accuracy < 0.01279054 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 4.2 total cpu time spent up to now is 95.3 secs total energy = -809.20202073 Ry Harris-Foulkes estimate = -809.20402038 Ry estimated scf accuracy < 0.00800720 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 1.9 total cpu time spent up to now is 104.8 secs total energy = -809.20294869 Ry Harris-Foulkes estimate = -809.20341206 Ry estimated scf accuracy < 0.00259532 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 4.7 total cpu time spent up to now is 115.5 secs total energy = -809.20317191 Ry Harris-Foulkes estimate = -809.20319515 Ry estimated scf accuracy < 0.00013179 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 3.1 total cpu time spent up to now is 126.7 secs total energy = -809.20319639 Ry Harris-Foulkes estimate = -809.20320084 Ry estimated scf accuracy < 0.00001797 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 2.2 total cpu time spent up to now is 136.3 secs total energy = -809.20319920 Ry Harris-Foulkes estimate = -809.20319982 Ry estimated scf accuracy < 0.00000249 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 146.6 secs total energy = -809.20319933 Ry Harris-Foulkes estimate = -809.20319951 Ry estimated scf accuracy < 0.00000055 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 3.1 total cpu time spent up to now is 157.5 secs total energy = -809.20319946 Ry Harris-Foulkes estimate = -809.20319947 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.7 total cpu time spent up to now is 169.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9407 PWs) bands (ev): -84.7951 -84.7951 -84.7904 -84.7904 -50.4810 -50.4810 -50.4654 -50.4654 -48.7918 -48.7918 -48.7780 -48.7780 -48.6919 -48.6919 -48.6676 -48.6676 -21.1897 -21.1897 -21.1244 -21.1244 -12.3534 -12.3534 -11.1396 -11.1396 -8.9184 -8.9184 -8.8787 -8.8787 -5.0172 -5.0172 -4.7457 -4.7457 -4.6646 -4.6646 -4.5376 -4.5376 -4.4862 -4.4862 -4.4016 -4.4016 1.0906 1.0906 1.1106 1.1106 1.8385 1.8385 2.9441 2.9441 3.5628 3.5628 3.6043 3.6043 4.1364 4.1364 4.2409 4.2409 5.4930 5.4930 5.6298 5.6298 5.6766 5.6766 5.6782 5.6782 5.7178 5.7178 6.6408 6.6408 7.1586 7.1586 7.4880 7.4880 7.6176 7.6176 7.6821 7.6821 7.7084 7.7084 7.7339 7.7339 7.8184 7.8184 8.4530 8.4530 10.6335 10.6335 13.2979 13.2979 13.6594 13.6594 14.3484 14.3484 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 0.9989 0.9989 0.0607 0.0607 0.0006 0.0006 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 0.0000 0.0000 k = 0.0000 0.0000 0.1606 ( 9354 PWs) bands (ev): -84.7937 -84.7937 -84.7905 -84.7905 -50.4810 -50.4810 -50.4649 -50.4649 -48.7919 -48.7919 -48.7777 -48.7777 -48.6919 -48.6919 -48.6673 -48.6673 -21.1891 -21.1891 -21.1249 -21.1249 -12.3542 -12.3542 -11.1396 -11.1396 -8.9076 -8.9076 -8.8872 -8.8872 -5.0435 -5.0435 -4.7265 -4.7265 -4.6678 -4.6678 -4.5371 -4.5371 -4.4729 -4.4729 -4.4022 -4.4022 1.0913 1.0913 1.1113 1.1113 1.8457 1.8457 2.9446 2.9446 3.5639 3.5639 3.6056 3.6056 4.1094 4.1094 4.1954 4.1954 5.4938 5.4938 5.6183 5.6183 5.6659 5.6659 5.6853 5.6853 5.7276 5.7276 6.6401 6.6401 7.1589 7.1589 7.5528 7.5528 7.5947 7.5947 7.6581 7.6581 7.7425 7.7425 7.7579 7.7579 7.8288 7.8288 8.3911 8.3911 11.1347 11.1347 12.7385 12.7385 13.3926 13.3926 14.6753 14.6754 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 0.8828 0.8828 0.2575 0.2575 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 9371 PWs) bands (ev): -84.7942 -84.7942 -84.7905 -84.7905 -50.4800 -50.4800 -50.4664 -50.4664 -48.7910 -48.7910 -48.7790 -48.7790 -48.6904 -48.6904 -48.6693 -48.6693 -21.1786 -21.1786 -21.1220 -21.1220 -12.2502 -12.2502 -11.1898 -11.1898 -8.9530 -8.9530 -8.9175 -8.9175 -4.9922 -4.9922 -4.7513 -4.7513 -4.6393 -4.6393 -4.5125 -4.5125 -4.4847 -4.4847 -4.3925 -4.3925 1.0451 1.0451 1.1860 1.1860 2.0071 2.0071 2.6024 2.6024 3.2065 3.2065 3.7049 3.7049 4.1427 4.1427 4.2354 4.2354 5.3188 5.3188 5.4551 5.4551 5.4892 5.4892 5.5839 5.5839 5.9531 5.9531 6.6647 6.6647 7.0991 7.0991 7.1581 7.1581 7.4968 7.4968 7.6190 7.6190 7.6656 7.6656 7.7228 7.7228 8.1093 8.1093 8.3700 8.3700 11.2111 11.2111 13.6886 13.6886 13.9984 13.9984 14.6234 14.6234 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 0.9979 0.9979 0.0550 0.0550 0.0019 0.0019 0.0000 0.0000 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 0.1667 0.1606 ( 9385 PWs) bands (ev): -84.7942 -84.7942 -84.7908 -84.7908 -50.4801 -50.4801 -50.4664 -50.4664 -48.7911 -48.7911 -48.7789 -48.7789 -48.6905 -48.6905 -48.6693 -48.6693 -21.1782 -21.1782 -21.1224 -21.1224 -12.2510 -12.2510 -11.1898 -11.1898 -8.9433 -8.9433 -8.9254 -8.9254 -5.0135 -5.0135 -4.7327 -4.7327 -4.6428 -4.6428 -4.5127 -4.5127 -4.4743 -4.4743 -4.3930 -4.3930 1.0456 1.0456 1.1864 1.1864 2.0114 2.0114 2.6018 2.6018 3.2073 3.2073 3.6954 3.6954 4.1250 4.1250 4.1924 4.1924 5.3402 5.3402 5.4324 5.4324 5.4935 5.4935 5.5713 5.5713 5.9556 5.9556 6.6650 6.6650 7.0791 7.0791 7.1441 7.1441 7.5801 7.5801 7.6097 7.6097 7.6841 7.6841 7.7489 7.7489 8.1175 8.1175 8.3408 8.3408 11.6320 11.6320 13.1165 13.1165 13.7625 13.7625 14.9547 14.9547 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 0.5036 0.5036 0.1034 0.1034 0.0005 0.0005 0.0000 0.0000 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 0.3333-0.0000 ( 9378 PWs) bands (ev): -84.7934 -84.7934 -84.7915 -84.7915 -50.4774 -50.4774 -50.4695 -50.4695 -48.7888 -48.7888 -48.7818 -48.7818 -48.6864 -48.6864 -48.6741 -48.6741 -21.1531 -21.1531 -21.1203 -21.1203 -11.9790 -11.9790 -11.3559 -11.3559 -9.0189 -9.0189 -8.9971 -8.9971 -4.9260 -4.9260 -4.7805 -4.7805 -4.5785 -4.5785 -4.4897 -4.4897 -4.4527 -4.4527 -4.3811 -4.3811 1.1268 1.1268 1.4476 1.4476 2.0572 2.0572 2.3074 2.3074 2.5202 2.5202 3.3080 3.3080 4.1528 4.1528 4.2109 4.2109 5.0418 5.0418 5.1723 5.1723 5.3862 5.3862 5.4326 5.4326 6.3863 6.3863 6.6867 6.6867 6.8487 6.8487 6.9909 6.9909 7.4632 7.4632 7.5578 7.5578 7.6421 7.6421 7.6944 7.6944 8.0639 8.0639 8.1264 8.1264 12.5177 12.5177 14.3693 14.3693 14.5094 14.5094 14.8589 14.8589 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 0.9998 0.9998 0.8397 0.8397 0.0106 0.0106 0.0002 0.0002 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 0.3333 0.1606 ( 9359 PWs) bands (ev): -84.7931 -84.7931 -84.7913 -84.7913 -50.4774 -50.4774 -50.4694 -50.4694 -48.7888 -48.7888 -48.7817 -48.7817 -48.6863 -48.6863 -48.6741 -48.6741 -21.1529 -21.1529 -21.1206 -21.1206 -11.9798 -11.9798 -11.3561 -11.3561 -9.0129 -9.0129 -9.0022 -9.0022 -4.9349 -4.9349 -4.7659 -4.7659 -4.5813 -4.5813 -4.4846 -4.4846 -4.4547 -4.4547 -4.3820 -4.3820 1.1226 1.1226 1.4481 1.4481 2.0514 2.0514 2.3145 2.3145 2.5208 2.5208 3.3181 3.3181 4.1207 4.1207 4.1723 4.1723 5.0560 5.0560 5.1337 5.1337 5.3906 5.3906 5.4229 5.4229 6.3905 6.3905 6.6900 6.6900 6.8208 6.8208 7.0173 7.0173 7.5458 7.5458 7.5991 7.5991 7.6409 7.6409 7.7091 7.7091 8.0496 8.0496 8.1443 8.1443 12.8033 12.8033 13.9115 13.9115 14.4356 14.4356 15.0328 15.0328 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 0.9265 0.9265 0.2002 0.2002 0.0115 0.0115 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 = 0.0000-0.5000 0.0000 ( 9344 PWs) bands (ev): -84.7920 -84.7920 -84.7920 -84.7920 -50.4735 -50.4735 -50.4735 -50.4735 -48.7854 -48.7854 -48.7854 -48.7854 -48.6803 -48.6803 -48.6803 -48.6803 -21.1299 -21.1299 -21.1299 -21.1299 -11.6415 -11.6415 -11.6415 -11.6415 -9.0441 -9.0441 -9.0441 -9.0441 -4.8445 -4.8445 -4.8445 -4.8445 -4.5192 -4.5192 -4.5192 -4.5192 -4.3987 -4.3987 -4.3987 -4.3987 1.5112 1.5112 1.5113 1.5113 1.8985 1.8985 1.8985 1.8985 2.6913 2.6913 2.6913 2.6913 4.1751 4.1751 4.1751 4.1751 5.0529 5.0529 5.0529 5.0529 5.3438 5.3438 5.3438 5.3438 6.6306 6.6306 6.6306 6.6306 6.8927 6.8927 6.8927 6.8927 7.4702 7.4702 7.4702 7.4702 7.6626 7.6626 7.6626 7.6626 7.9731 7.9731 7.9731 7.9731 13.9385 13.9385 13.9386 13.9386 14.5447 14.5447 14.5447 14.5447 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 0.9997 0.9997 0.9997 0.9997 0.0024 0.0024 0.0024 0.0024 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 = 0.0000-0.5000 0.1606 ( 9338 PWs) bands (ev): -84.7920 -84.7920 -84.7920 -84.7920 -50.4735 -50.4735 -50.4735 -50.4735 -48.7854 -48.7854 -48.7854 -48.7854 -48.6803 -48.6803 -48.6803 -48.6803 -21.1299 -21.1299 -21.1299 -21.1299 -11.6420 -11.6420 -11.6420 -11.6420 -9.0438 -9.0438 -9.0438 -9.0438 -4.8396 -4.8396 -4.8396 -4.8396 -4.5192 -4.5192 -4.5192 -4.5192 -4.4008 -4.4008 -4.4008 -4.4008 1.5017 1.5017 1.5017 1.5017 1.8988 1.8988 1.8988 1.8988 2.7077 2.7077 2.7077 2.7077 4.1411 4.1411 4.1411 4.1411 5.0245 5.0245 5.0245 5.0245 5.3413 5.3413 5.3413 5.3413 6.6350 6.6350 6.6350 6.6350 6.9033 6.9033 6.9033 6.9033 7.5476 7.5476 7.5477 7.5477 7.6610 7.6610 7.6610 7.6610 7.9726 7.9726 7.9726 7.9726 14.0020 14.0020 14.0020 14.0020 14.6871 14.6871 14.6871 14.6871 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 0.9169 0.9169 0.9168 0.9168 0.0026 0.0026 0.0026 0.0026 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 = 0.1667 0.1667-0.0000 ( 9377 PWs) bands (ev): -84.7938 -84.7938 -84.7910 -84.7910 -50.4793 -50.4793 -50.4674 -50.4674 -48.7904 -48.7904 -48.7799 -48.7799 -48.6893 -48.6893 -48.6708 -48.6708 -21.1684 -21.1684 -21.1193 -21.1193 -12.1534 -12.1534 -11.2259 -11.2259 -8.9673 -8.9673 -8.9362 -8.9362 -4.9752 -4.9752 -4.7670 -4.7670 -4.6852 -4.6852 -4.5165 -4.5165 -4.4610 -4.4610 -4.3900 -4.3900 0.8000 0.8000 1.4479 1.4479 2.1538 2.1538 2.5159 2.5159 2.5180 2.5180 4.0527 4.0527 4.1497 4.1497 4.2328 4.2328 5.2011 5.2011 5.3503 5.3503 5.3890 5.3890 5.5187 5.5187 6.0325 6.0325 6.6843 6.6843 7.1072 7.1072 7.1454 7.1454 7.2127 7.2127 7.3860 7.3860 7.5418 7.5418 7.9323 7.9323 8.2848 8.2848 8.4713 8.4713 11.6304 11.6304 14.0229 14.0229 14.1818 14.1818 14.8372 15.1534 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 0.9441 0.9441 0.0000 0.0000 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 = 0.1667 0.1667 0.1606 ( 9366 PWs) bands (ev): -84.7936 -84.7936 -84.7909 -84.7909 -50.4793 -50.4793 -50.4673 -50.4673 -48.7904 -48.7904 -48.7799 -48.7799 -48.6892 -48.6892 -48.6707 -48.6707 -21.1680 -21.1680 -21.1196 -21.1196 -12.1542 -12.1542 -11.2259 -11.2259 -8.9589 -8.9589 -8.9434 -8.9434 -4.9917 -4.9917 -4.7504 -4.7504 -4.6902 -4.6902 -4.5058 -4.5058 -4.4605 -4.4605 -4.3912 -4.3912 0.7987 0.7987 1.4482 1.4482 2.1569 2.1569 2.5083 2.5083 2.5188 2.5188 4.0526 4.0526 4.1264 4.1264 4.1960 4.1960 5.2278 5.2278 5.3160 5.3160 5.3954 5.3954 5.5120 5.5120 6.0387 6.0387 6.6860 6.6860 7.0972 7.0972 7.1196 7.1196 7.1889 7.1889 7.3942 7.3942 7.6666 7.6666 7.9634 7.9634 8.2749 8.2749 8.4689 8.4689 11.9981 11.9981 13.3737 13.3737 14.0535 14.0535 15.1713 15.1966 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 0.0018 0.0018 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 9350 PWs) bands (ev): -84.7927 -84.7927 -84.7915 -84.7915 -50.4770 -50.4770 -50.4700 -50.4700 -48.7886 -48.7886 -48.7824 -48.7824 -48.6856 -48.6856 -48.6748 -48.6748 -21.1452 -21.1452 -21.1167 -21.1167 -11.9023 -11.9023 -11.3560 -11.3560 -8.9954 -8.9954 -8.9769 -8.9769 -4.9281 -4.9281 -4.8032 -4.8032 -4.6826 -4.6826 -4.5455 -4.5455 -4.4427 -4.4427 -4.4349 -4.4349 0.7070 0.7070 1.6425 1.6425 1.7852 1.7852 2.3288 2.3288 2.4548 2.4548 3.6726 3.6726 4.1682 4.1682 4.2147 4.2147 5.0766 5.0766 5.2317 5.2317 5.3605 5.3605 5.3946 5.3946 6.3828 6.3828 6.7111 6.7111 6.9256 6.9256 7.0200 7.0200 7.1928 7.1928 7.2620 7.2620 7.4717 7.4717 7.9498 7.9498 8.1982 8.1982 8.5687 8.5687 12.7314 12.7314 14.2756 14.2756 14.3764 14.3764 14.9548 14.9548 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1606 ( 9361 PWs) bands (ev): -84.7929 -84.7929 -84.7916 -84.7916 -50.4770 -50.4770 -50.4701 -50.4701 -48.7886 -48.7886 -48.7824 -48.7824 -48.6856 -48.6856 -48.6749 -48.6749 -21.1449 -21.1449 -21.1169 -21.1169 -11.9030 -11.9030 -11.3560 -11.3560 -8.9908 -8.9908 -8.9815 -8.9815 -4.9342 -4.9342 -4.7905 -4.7905 -4.6880 -4.6880 -4.5375 -4.5375 -4.4436 -4.4436 -4.4354 -4.4354 0.7007 0.7007 1.6329 1.6329 1.7850 1.7850 2.3305 2.3305 2.4607 2.4607 3.6788 3.6788 4.1352 4.1352 4.1869 4.1869 5.0931 5.0931 5.1887 5.1887 5.3603 5.3603 5.3890 5.3890 6.3902 6.3902 6.7129 6.7129 6.8934 6.8934 7.0467 7.0467 7.1778 7.1778 7.2549 7.2549 7.5984 7.5984 7.9856 7.9856 8.2118 8.2118 8.5650 8.5650 12.9811 12.9811 13.9569 13.9569 14.3418 14.3418 15.1676 15.1681 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 0.2092 0.2092 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 9354 PWs) bands (ev): -84.7921 -84.7921 -84.7921 -84.7921 -50.4737 -50.4737 -50.4736 -50.4736 -48.7862 -48.7862 -48.7851 -48.7851 -48.6809 -48.6809 -48.6799 -48.6799 -21.1245 -21.1245 -21.1245 -21.1245 -11.5997 -11.5997 -11.5982 -11.5982 -9.0041 -9.0041 -9.0039 -9.0039 -4.8609 -4.8609 -4.8597 -4.8597 -4.6091 -4.6091 -4.5938 -4.5938 -4.4741 -4.4741 -4.4594 -4.4594 0.9848 0.9848 0.9927 0.9927 2.0973 2.0973 2.1065 2.1065 2.9294 2.9294 2.9351 2.9351 4.1886 4.1886 4.1895 4.1895 5.1607 5.1607 5.1617 5.1617 5.3386 5.3386 5.3618 5.3618 6.6318 6.6318 6.6375 6.6375 6.9349 6.9349 6.9379 6.9379 7.1929 7.1929 7.2402 7.2402 7.5887 7.5887 7.5980 7.5980 8.3777 8.3777 8.4368 8.4368 13.9567 13.9567 13.9581 13.9581 14.4036 14.4036 14.4055 14.4055 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 1.0000 1.0000 1.0000 1.0000 0.3505 0.3505 0.2139 0.2139 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 = 0.1667-0.5000 0.1606 ( 9374 PWs) bands (ev): -84.7924 -84.7924 -84.7924 -84.7924 -50.4738 -50.4738 -50.4737 -50.4737 -48.7863 -48.7863 -48.7852 -48.7852 -48.6809 -48.6809 -48.6800 -48.6800 -21.1244 -21.1244 -21.1244 -21.1244 -11.6001 -11.6001 -11.5986 -11.5986 -9.0044 -9.0044 -9.0041 -9.0041 -4.8564 -4.8564 -4.8547 -4.8547 -4.6070 -4.6070 -4.5987 -4.5987 -4.4708 -4.4708 -4.4602 -4.4602 0.9750 0.9750 0.9829 0.9829 2.0978 2.0978 2.1072 2.1072 2.9392 2.9392 2.9450 2.9450 4.1582 4.1582 4.1595 4.1595 5.1419 5.1419 5.1430 5.1430 5.3257 5.3257 5.3500 5.3500 6.6382 6.6382 6.6502 6.6502 6.9372 6.9372 6.9462 6.9462 7.1917 7.1917 7.2401 7.2401 7.6718 7.6718 7.6764 7.6764 8.3757 8.3757 8.4362 8.4362 14.0411 14.0411 14.0445 14.0445 14.5317 14.5317 14.5331 14.5331 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 0.0012 0.0012 0.0009 0.0009 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 = 0.3333 0.3333-0.0000 ( 9354 PWs) bands (ev): -84.7925 -84.7925 -84.7918 -84.7918 -50.4758 -50.4758 -50.4718 -50.4718 -48.7879 -48.7879 -48.7841 -48.7841 -48.6836 -48.6836 -48.6773 -48.6773 -21.1275 -21.1275 -21.1111 -21.1111 -11.7131 -11.7131 -11.3896 -11.3896 -8.9472 -8.9472 -8.9370 -8.9370 -4.9574 -4.9574 -4.8679 -4.8679 -4.7493 -4.7493 -4.6224 -4.6224 -4.5825 -4.5825 -4.5103 -4.5103 0.3448 0.3448 0.8704 0.8704 2.1366 2.1366 2.3214 2.3214 2.7162 2.7162 3.6252 3.6252 4.1946 4.1946 4.2168 4.2168 5.0516 5.0516 5.2944 5.2944 5.4153 5.4153 5.5687 5.5687 6.4196 6.4196 6.7054 6.7054 6.9869 6.9869 7.0410 7.0410 7.0575 7.0575 7.1009 7.1009 7.4774 7.4774 7.8471 7.8471 8.5351 8.5351 8.9016 8.9016 13.2929 13.2929 13.7680 13.7680 14.1558 14.1558 15.4274 15.4274 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 0.9995 0.9995 0.0000 0.0000 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 = 0.3333 0.3333 0.1606 ( 9378 PWs) bands (ev): -84.7929 -84.7929 -84.7922 -84.7922 -50.4759 -50.4759 -50.4719 -50.4719 -48.7880 -48.7880 -48.7842 -48.7842 -48.6836 -48.6836 -48.6774 -48.6774 -21.1274 -21.1274 -21.1112 -21.1112 -11.7135 -11.7135 -11.3895 -11.3895 -8.9462 -8.9462 -8.9397 -8.9397 -4.9610 -4.9610 -4.8606 -4.8606 -4.7522 -4.7522 -4.6147 -4.6147 -4.5814 -4.5814 -4.5068 -4.5068 0.3340 0.3340 0.8590 0.8590 2.1367 2.1367 2.3225 2.3225 2.7222 2.7222 3.6300 3.6300 4.1443 4.1443 4.1892 4.1892 5.0735 5.0735 5.2898 5.2898 5.3752 5.3752 5.5605 5.5605 6.4373 6.4373 6.7151 6.7151 6.9809 6.9809 7.0206 7.0206 7.0490 7.0490 7.1288 7.1288 7.5836 7.5836 7.8928 7.8928 8.5521 8.5521 8.9013 8.9013 13.5378 13.5378 13.9812 13.9812 14.0321 14.0321 15.0141 15.0141 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 0.4401 0.4401 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 9364 PWs) bands (ev): -84.7923 -84.7923 -84.7923 -84.7923 -50.4740 -50.4740 -50.4739 -50.4739 -48.7868 -48.7868 -48.7857 -48.7857 -48.6810 -48.6810 -48.6801 -48.6801 -21.1135 -21.1135 -21.1135 -21.1135 -11.5126 -11.5126 -11.5111 -11.5111 -8.9200 -8.9200 -8.9198 -8.9198 -4.9435 -4.9435 -4.9401 -4.9401 -4.7256 -4.7256 -4.7026 -4.7026 -4.6114 -4.6114 -4.5913 -4.5913 0.3793 0.3793 0.3839 0.3839 2.3212 2.3212 2.3267 2.3267 3.0989 3.0989 3.1063 3.1063 4.2103 4.2103 4.2134 4.2134 5.1819 5.1819 5.1899 5.1899 5.5903 5.5903 5.6108 5.6108 6.5578 6.5578 6.5647 6.5647 7.0183 7.0183 7.0254 7.0254 7.0874 7.0874 7.1097 7.1097 7.5906 7.5906 7.6000 7.6000 8.8268 8.8268 8.8556 8.8556 13.4925 13.4925 13.4952 13.4952 14.8463 14.8463 14.8466 14.8466 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 0.3198 0.3198 0.1908 0.1908 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 = 0.3333-0.5000 0.1606 ( 9378 PWs) bands (ev): -84.7925 -84.7925 -84.7925 -84.7925 -50.4741 -50.4741 -50.4740 -50.4740 -48.7869 -48.7869 -48.7858 -48.7858 -48.6811 -48.6811 -48.6801 -48.6801 -21.1135 -21.1135 -21.1135 -21.1135 -11.5128 -11.5128 -11.5112 -11.5112 -8.9214 -8.9214 -8.9211 -8.9211 -4.9426 -4.9426 -4.9421 -4.9421 -4.7191 -4.7191 -4.7065 -4.7065 -4.6009 -4.6009 -4.5874 -4.5874 0.3669 0.3669 0.3716 0.3716 2.3218 2.3218 2.3274 2.3274 3.1041 3.1041 3.1123 3.1123 4.1663 4.1663 4.1716 4.1716 5.1841 5.1841 5.1887 5.1887 5.5663 5.5663 5.5869 5.5869 6.5877 6.5877 6.5960 6.5960 7.0124 7.0124 7.0236 7.0236 7.0948 7.0948 7.1210 7.1210 7.6590 7.6590 7.6725 7.6725 8.8301 8.8301 8.8595 8.8595 13.8090 13.8090 13.8114 13.8114 14.6227 14.6227 14.6261 14.6261 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 0.0031 0.0031 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 k =-0.5000-0.5000 0.0000 ( 9388 PWs) bands (ev): -84.7927 -84.7927 -84.7927 -84.7927 -50.4742 -50.4742 -50.4742 -50.4742 -48.7866 -48.7866 -48.7866 -48.7866 -48.6807 -48.6807 -48.6807 -48.6807 -21.1080 -21.1080 -21.1080 -21.1080 -11.4673 -11.4673 -11.4673 -11.4673 -8.8757 -8.8757 -8.8757 -8.8757 -5.0095 -5.0095 -5.0095 -5.0095 -4.7542 -4.7542 -4.7542 -4.7542 -4.6570 -4.6570 -4.6570 -4.6570 0.1419 0.1419 0.1419 0.1419 2.4741 2.4741 2.4741 2.4741 3.0480 3.0480 3.0480 3.0480 4.2218 4.2218 4.2218 4.2218 5.2023 5.2023 5.2023 5.2023 5.7685 5.7685 5.7685 5.7685 6.4809 6.4809 6.4809 6.4809 7.0507 7.0507 7.0507 7.0507 7.1652 7.1652 7.1652 7.1652 7.5617 7.5617 7.5618 7.5618 9.0126 9.0126 9.0126 9.0126 13.2306 13.2306 13.2306 13.2306 15.3979 15.3979 15.3979 15.3980 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 0.7964 0.7964 0.7962 0.7962 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 =-0.5000-0.5000 0.1606 ( 9416 PWs) bands (ev): -84.7930 -84.7930 -84.7930 -84.7930 -50.4743 -50.4743 -50.4743 -50.4743 -48.7867 -48.7867 -48.7866 -48.7866 -48.6808 -48.6808 -48.6807 -48.6807 -21.1080 -21.1080 -21.1080 -21.1080 -11.4673 -11.4673 -11.4673 -11.4673 -8.8776 -8.8776 -8.8776 -8.8776 -5.0134 -5.0134 -5.0134 -5.0134 -4.7504 -4.7504 -4.7504 -4.7504 -4.6471 -4.6471 -4.6471 -4.6471 0.1287 0.1287 0.1287 0.1287 2.4739 2.4739 2.4739 2.4739 3.0542 3.0542 3.0542 3.0542 4.1686 4.1686 4.1686 4.1686 5.1968 5.1968 5.1969 5.1969 5.7478 5.7478 5.7478 5.7478 6.5324 6.5324 6.5324 6.5324 7.0688 7.0688 7.0688 7.0688 7.1491 7.1491 7.1491 7.1491 7.6294 7.6294 7.6295 7.6295 9.0122 9.0122 9.0122 9.0122 13.6071 13.6071 13.6071 13.6071 15.0379 15.0379 15.0379 15.0379 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 0.0263 0.0263 0.0263 0.0263 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 = 0.0000-0.1667 0.1606 ( 9385 PWs) bands (ev): -84.7942 -84.7942 -84.7908 -84.7908 -50.4801 -50.4801 -50.4664 -50.4664 -48.7911 -48.7911 -48.7789 -48.7789 -48.6905 -48.6905 -48.6693 -48.6693 -21.1782 -21.1782 -21.1224 -21.1224 -12.2510 -12.2510 -11.1898 -11.1898 -8.9433 -8.9433 -8.9254 -8.9254 -5.0135 -5.0135 -4.7327 -4.7327 -4.6428 -4.6428 -4.5127 -4.5127 -4.4743 -4.4743 -4.3930 -4.3930 1.0456 1.0456 1.1864 1.1864 2.0114 2.0114 2.6018 2.6018 3.2073 3.2073 3.6954 3.6954 4.1250 4.1250 4.1924 4.1924 5.3402 5.3402 5.4324 5.4324 5.4935 5.4935 5.5713 5.5713 5.9556 5.9556 6.6650 6.6650 7.0791 7.0791 7.1441 7.1441 7.5801 7.5801 7.6097 7.6097 7.6841 7.6841 7.7489 7.7489 8.1175 8.1175 8.3408 8.3408 11.6320 11.6320 13.1165 13.1165 13.7625 13.7625 14.9547 14.9550 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 0.5036 0.5036 0.1034 0.1034 0.0005 0.0005 0.0000 0.0000 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 = 0.0000-0.3333 0.1606 ( 9359 PWs) bands (ev): -84.7931 -84.7931 -84.7913 -84.7913 -50.4774 -50.4774 -50.4694 -50.4694 -48.7888 -48.7888 -48.7817 -48.7817 -48.6863 -48.6863 -48.6741 -48.6741 -21.1529 -21.1529 -21.1206 -21.1206 -11.9798 -11.9798 -11.3561 -11.3561 -9.0129 -9.0129 -9.0022 -9.0022 -4.9349 -4.9349 -4.7659 -4.7659 -4.5813 -4.5813 -4.4846 -4.4846 -4.4547 -4.4547 -4.3820 -4.3820 1.1226 1.1226 1.4481 1.4481 2.0514 2.0514 2.3145 2.3145 2.5208 2.5208 3.3181 3.3181 4.1207 4.1207 4.1723 4.1723 5.0560 5.0560 5.1337 5.1337 5.3906 5.3906 5.4229 5.4229 6.3905 6.3905 6.6900 6.6900 6.8208 6.8208 7.0173 7.0173 7.5458 7.5458 7.5991 7.5991 7.6409 7.6409 7.7091 7.7091 8.0496 8.0496 8.1443 8.1443 12.8033 12.8033 13.9115 13.9115 14.4356 14.4356 15.0328 15.0328 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 0.9265 0.9265 0.2002 0.2002 0.0115 0.0115 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 = 0.1667-0.1667-0.0000 ( 9377 PWs) bands (ev): -84.7938 -84.7938 -84.7910 -84.7910 -50.4793 -50.4793 -50.4674 -50.4674 -48.7904 -48.7904 -48.7799 -48.7799 -48.6893 -48.6893 -48.6708 -48.6708 -21.1684 -21.1684 -21.1193 -21.1193 -12.1534 -12.1534 -11.2259 -11.2259 -8.9673 -8.9673 -8.9362 -8.9362 -4.9752 -4.9752 -4.7670 -4.7670 -4.6852 -4.6852 -4.5165 -4.5165 -4.4610 -4.4610 -4.3900 -4.3900 0.8000 0.8000 1.4479 1.4479 2.1538 2.1538 2.5159 2.5159 2.5180 2.5180 4.0527 4.0527 4.1497 4.1497 4.2328 4.2328 5.2011 5.2011 5.3503 5.3503 5.3890 5.3890 5.5187 5.5187 6.0325 6.0325 6.6843 6.6843 7.1072 7.1072 7.1454 7.1454 7.2127 7.2127 7.3860 7.3860 7.5418 7.5418 7.9323 7.9323 8.2848 8.2848 8.4713 8.4713 11.6304 11.6304 14.0229 14.0229 14.1818 14.1818 14.8371 15.1534 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 0.9441 0.9441 0.0000 0.0000 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 = 0.1667-0.1667 0.1606 ( 9366 PWs) bands (ev): -84.7936 -84.7936 -84.7909 -84.7909 -50.4793 -50.4793 -50.4673 -50.4673 -48.7904 -48.7904 -48.7799 -48.7799 -48.6892 -48.6892 -48.6707 -48.6707 -21.1680 -21.1680 -21.1196 -21.1196 -12.1542 -12.1542 -11.2259 -11.2259 -8.9589 -8.9589 -8.9434 -8.9434 -4.9917 -4.9917 -4.7504 -4.7504 -4.6902 -4.6902 -4.5058 -4.5058 -4.4605 -4.4605 -4.3912 -4.3912 0.7987 0.7987 1.4482 1.4482 2.1569 2.1569 2.5083 2.5083 2.5188 2.5188 4.0526 4.0526 4.1264 4.1264 4.1960 4.1960 5.2278 5.2278 5.3160 5.3160 5.3954 5.3954 5.5120 5.5120 6.0387 6.0387 6.6860 6.6860 7.0972 7.0972 7.1196 7.1196 7.1889 7.1889 7.3942 7.3942 7.6666 7.6666 7.9634 7.9634 8.2749 8.2749 8.4689 8.4689 11.9981 11.9981 13.3737 13.3737 14.0535 14.0535 15.1714 15.1967 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 0.0018 0.0018 0.0000 0.0000 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 =-0.1667 0.1667 0.1606 ( 9366 PWs) bands (ev): -84.7936 -84.7936 -84.7909 -84.7909 -50.4793 -50.4793 -50.4673 -50.4673 -48.7904 -48.7904 -48.7799 -48.7799 -48.6892 -48.6892 -48.6707 -48.6707 -21.1680 -21.1680 -21.1196 -21.1196 -12.1542 -12.1542 -11.2259 -11.2259 -8.9589 -8.9589 -8.9434 -8.9434 -4.9917 -4.9917 -4.7504 -4.7504 -4.6902 -4.6902 -4.5058 -4.5058 -4.4605 -4.4605 -4.3912 -4.3912 0.7987 0.7987 1.4482 1.4482 2.1569 2.1569 2.5083 2.5083 2.5188 2.5188 4.0526 4.0526 4.1264 4.1264 4.1960 4.1960 5.2278 5.2278 5.3160 5.3160 5.3954 5.3954 5.5120 5.5120 6.0387 6.0387 6.6860 6.6860 7.0972 7.0972 7.1196 7.1196 7.1889 7.1889 7.3942 7.3942 7.6666 7.6666 7.9634 7.9634 8.2749 8.2749 8.4689 8.4689 11.9981 11.9981 13.3737 13.3737 14.0535 14.0536 15.1713 15.1949 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 0.0018 0.0018 0.0000 0.0000 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 = 0.3333-0.1667-0.0000 ( 9350 PWs) bands (ev): -84.7927 -84.7927 -84.7915 -84.7915 -50.4770 -50.4770 -50.4700 -50.4700 -48.7886 -48.7886 -48.7824 -48.7824 -48.6856 -48.6856 -48.6748 -48.6748 -21.1452 -21.1452 -21.1167 -21.1167 -11.9023 -11.9023 -11.3560 -11.3560 -8.9954 -8.9954 -8.9769 -8.9769 -4.9281 -4.9281 -4.8032 -4.8032 -4.6826 -4.6826 -4.5455 -4.5455 -4.4427 -4.4427 -4.4349 -4.4349 0.7070 0.7070 1.6425 1.6425 1.7852 1.7852 2.3288 2.3288 2.4548 2.4548 3.6726 3.6726 4.1682 4.1682 4.2147 4.2147 5.0766 5.0766 5.2317 5.2317 5.3605 5.3605 5.3946 5.3946 6.3828 6.3828 6.7111 6.7111 6.9256 6.9256 7.0200 7.0200 7.1928 7.1928 7.2620 7.2620 7.4717 7.4717 7.9498 7.9498 8.1982 8.1982 8.5687 8.5687 12.7314 12.7314 14.2756 14.2756 14.3764 14.3764 14.9548 14.9549 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1606 ( 9361 PWs) bands (ev): -84.7929 -84.7929 -84.7916 -84.7916 -50.4770 -50.4770 -50.4701 -50.4701 -48.7886 -48.7886 -48.7824 -48.7824 -48.6856 -48.6856 -48.6749 -48.6749 -21.1449 -21.1449 -21.1169 -21.1169 -11.9030 -11.9030 -11.3560 -11.3560 -8.9908 -8.9908 -8.9815 -8.9815 -4.9342 -4.9342 -4.7905 -4.7905 -4.6880 -4.6880 -4.5375 -4.5375 -4.4436 -4.4436 -4.4354 -4.4354 0.7007 0.7007 1.6329 1.6329 1.7850 1.7850 2.3305 2.3305 2.4607 2.4607 3.6788 3.6788 4.1352 4.1352 4.1869 4.1869 5.0931 5.0931 5.1887 5.1887 5.3603 5.3603 5.3890 5.3890 6.3902 6.3902 6.7129 6.7129 6.8934 6.8934 7.0467 7.0467 7.1778 7.1778 7.2549 7.2549 7.5984 7.5984 7.9856 7.9856 8.2118 8.2118 8.5650 8.5650 12.9811 12.9811 13.9569 13.9569 14.3418 14.3418 15.1676 15.1676 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 0.2092 0.2092 0.0000 0.0000 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 = 0.3333-0.1667 0.1606 ( 9361 PWs) bands (ev): -84.7929 -84.7929 -84.7916 -84.7916 -50.4770 -50.4770 -50.4701 -50.4701 -48.7886 -48.7886 -48.7825 -48.7825 -48.6856 -48.6856 -48.6749 -48.6749 -21.1449 -21.1449 -21.1169 -21.1169 -11.9030 -11.9030 -11.3560 -11.3560 -8.9908 -8.9908 -8.9815 -8.9815 -4.9342 -4.9342 -4.7905 -4.7905 -4.6880 -4.6880 -4.5375 -4.5375 -4.4436 -4.4436 -4.4354 -4.4354 0.7007 0.7007 1.6329 1.6329 1.7850 1.7850 2.3305 2.3305 2.4607 2.4607 3.6788 3.6788 4.1352 4.1352 4.1869 4.1869 5.0931 5.0931 5.1887 5.1887 5.3603 5.3603 5.3890 5.3890 6.3902 6.3902 6.7129 6.7129 6.8934 6.8934 7.0467 7.0467 7.1778 7.1778 7.2549 7.2549 7.5984 7.5984 7.9856 7.9856 8.2118 8.2118 8.5650 8.5650 12.9811 12.9811 13.9569 13.9569 14.3418 14.3418 15.1676 15.1676 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 0.2092 0.2092 0.0000 0.0000 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 =-0.3333 0.1667 0.1606 ( 9361 PWs) bands (ev): -84.7929 -84.7929 -84.7916 -84.7916 -50.4770 -50.4770 -50.4701 -50.4701 -48.7886 -48.7886 -48.7825 -48.7825 -48.6856 -48.6856 -48.6749 -48.6749 -21.1449 -21.1449 -21.1169 -21.1169 -11.9030 -11.9030 -11.3560 -11.3560 -8.9908 -8.9908 -8.9815 -8.9815 -4.9342 -4.9342 -4.7905 -4.7905 -4.6880 -4.6880 -4.5375 -4.5375 -4.4436 -4.4436 -4.4354 -4.4354 0.7007 0.7007 1.6329 1.6329 1.7850 1.7850 2.3305 2.3305 2.4607 2.4607 3.6788 3.6788 4.1352 4.1352 4.1869 4.1869 5.0931 5.0931 5.1887 5.1887 5.3603 5.3603 5.3890 5.3890 6.3902 6.3902 6.7129 6.7129 6.8934 6.8934 7.0467 7.0467 7.1778 7.1778 7.2549 7.2549 7.5984 7.5984 7.9856 7.9856 8.2118 8.2118 8.5650 8.5650 12.9811 12.9811 13.9569 13.9569 14.3418 14.3418 15.1676 15.1678 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 0.2093 0.2093 0.0000 0.0000 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 =-0.1667 0.5000 0.1606 ( 9374 PWs) bands (ev): -84.7924 -84.7924 -84.7924 -84.7924 -50.4738 -50.4738 -50.4737 -50.4737 -48.7863 -48.7863 -48.7852 -48.7852 -48.6809 -48.6809 -48.6800 -48.6800 -21.1244 -21.1244 -21.1244 -21.1244 -11.6001 -11.6001 -11.5986 -11.5986 -9.0044 -9.0044 -9.0041 -9.0041 -4.8564 -4.8564 -4.8547 -4.8547 -4.6070 -4.6070 -4.5987 -4.5987 -4.4708 -4.4708 -4.4602 -4.4602 0.9750 0.9750 0.9829 0.9829 2.0978 2.0978 2.1072 2.1072 2.9392 2.9392 2.9450 2.9450 4.1582 4.1582 4.1595 4.1595 5.1419 5.1419 5.1430 5.1430 5.3257 5.3257 5.3500 5.3500 6.6382 6.6382 6.6502 6.6502 6.9372 6.9372 6.9462 6.9462 7.1917 7.1917 7.2401 7.2401 7.6718 7.6718 7.6764 7.6764 8.3757 8.3757 8.4362 8.4362 14.0411 14.0411 14.0445 14.0445 14.5317 14.5317 14.5330 14.5330 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 0.0012 0.0012 0.0009 0.0009 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 = 0.3333-0.3333-0.0000 ( 9354 PWs) bands (ev): -84.7925 -84.7925 -84.7918 -84.7918 -50.4758 -50.4758 -50.4718 -50.4718 -48.7879 -48.7879 -48.7841 -48.7841 -48.6836 -48.6836 -48.6773 -48.6773 -21.1275 -21.1275 -21.1111 -21.1111 -11.7131 -11.7131 -11.3896 -11.3896 -8.9472 -8.9472 -8.9370 -8.9370 -4.9574 -4.9574 -4.8679 -4.8679 -4.7493 -4.7493 -4.6224 -4.6224 -4.5825 -4.5825 -4.5103 -4.5103 0.3448 0.3448 0.8704 0.8704 2.1366 2.1366 2.3214 2.3214 2.7162 2.7162 3.6252 3.6252 4.1946 4.1946 4.2168 4.2168 5.0516 5.0516 5.2944 5.2944 5.4153 5.4153 5.5687 5.5687 6.4196 6.4196 6.7053 6.7053 6.9869 6.9869 7.0410 7.0410 7.0575 7.0575 7.1009 7.1009 7.4774 7.4774 7.8471 7.8471 8.5351 8.5351 8.9016 8.9016 13.2929 13.2929 13.7680 13.7680 14.1558 14.1558 15.4278 15.4278 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 0.9995 0.9995 0.0000 0.0000 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 = 0.3333-0.3333 0.1606 ( 9378 PWs) bands (ev): -84.7929 -84.7929 -84.7922 -84.7922 -50.4759 -50.4759 -50.4719 -50.4719 -48.7879 -48.7879 -48.7842 -48.7842 -48.6837 -48.6837 -48.6773 -48.6773 -21.1274 -21.1274 -21.1112 -21.1112 -11.7135 -11.7135 -11.3895 -11.3895 -8.9462 -8.9462 -8.9397 -8.9397 -4.9610 -4.9610 -4.8606 -4.8606 -4.7522 -4.7522 -4.6147 -4.6147 -4.5814 -4.5814 -4.5068 -4.5068 0.3340 0.3340 0.8590 0.8590 2.1367 2.1367 2.3225 2.3225 2.7222 2.7222 3.6300 3.6300 4.1443 4.1443 4.1892 4.1892 5.0735 5.0735 5.2898 5.2898 5.3752 5.3752 5.5605 5.5605 6.4373 6.4373 6.7151 6.7151 6.9809 6.9809 7.0206 7.0206 7.0490 7.0490 7.1288 7.1288 7.5836 7.5836 7.8928 7.8928 8.5521 8.5521 8.9013 8.9013 13.5378 13.5378 13.9812 13.9812 14.0321 14.0321 15.0141 15.0141 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 0.4403 0.4403 0.0000 0.0000 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 =-0.3333 0.3333 0.1606 ( 9378 PWs) bands (ev): -84.7929 -84.7929 -84.7922 -84.7922 -50.4759 -50.4759 -50.4719 -50.4719 -48.7879 -48.7879 -48.7842 -48.7842 -48.6837 -48.6837 -48.6773 -48.6773 -21.1274 -21.1274 -21.1112 -21.1112 -11.7135 -11.7135 -11.3895 -11.3895 -8.9462 -8.9462 -8.9397 -8.9397 -4.9610 -4.9610 -4.8606 -4.8606 -4.7522 -4.7522 -4.6147 -4.6147 -4.5814 -4.5814 -4.5068 -4.5068 0.3340 0.3340 0.8590 0.8590 2.1367 2.1367 2.3225 2.3225 2.7222 2.7222 3.6300 3.6300 4.1443 4.1443 4.1892 4.1892 5.0735 5.0735 5.2898 5.2898 5.3752 5.3752 5.5605 5.5605 6.4373 6.4373 6.7151 6.7151 6.9809 6.9809 7.0206 7.0206 7.0490 7.0490 7.1288 7.1288 7.5836 7.5836 7.8928 7.8928 8.5521 8.5521 8.9013 8.9013 13.5378 13.5378 13.9812 13.9812 14.0321 14.0321 15.0141 15.0141 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 0.4403 0.4403 0.0000 0.0000 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 =-0.3333 0.5000 0.1606 ( 9378 PWs) bands (ev): -84.7925 -84.7925 -84.7925 -84.7925 -50.4741 -50.4741 -50.4740 -50.4740 -48.7869 -48.7869 -48.7858 -48.7858 -48.6811 -48.6811 -48.6801 -48.6801 -21.1135 -21.1135 -21.1135 -21.1135 -11.5128 -11.5128 -11.5112 -11.5112 -8.9214 -8.9214 -8.9211 -8.9211 -4.9426 -4.9426 -4.9421 -4.9421 -4.7191 -4.7191 -4.7065 -4.7065 -4.6009 -4.6009 -4.5874 -4.5874 0.3669 0.3669 0.3716 0.3716 2.3218 2.3218 2.3274 2.3274 3.1041 3.1041 3.1123 3.1123 4.1663 4.1663 4.1716 4.1716 5.1841 5.1841 5.1887 5.1887 5.5663 5.5663 5.5869 5.5869 6.5877 6.5877 6.5960 6.5960 7.0124 7.0124 7.0236 7.0236 7.0948 7.0948 7.1210 7.1210 7.6590 7.6590 7.6725 7.6725 8.8301 8.8301 8.8595 8.8595 13.8090 13.8090 13.8114 13.8114 14.6227 14.6227 14.6261 14.6261 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 0.0031 0.0031 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 the Fermi energy is 7.5803 ev ! total energy = -809.20319947 Ry Harris-Foulkes estimate = -809.20319947 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -694.10221917 Ry hartree contribution = 378.53960312 Ry xc contribution = -109.98931233 Ry ewald contribution = -383.65037868 Ry smearing contrib. (-TS) = -0.00089241 Ry convergence has been achieved in 14 iterations Writing output data file KCoO2.save init_run : 3.74s CPU 4.16s WALL ( 1 calls) electrons : 160.80s CPU 163.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.38s CPU 3.57s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 139.92s CPU 142.40s WALL ( 14 calls) sum_band : 19.77s CPU 19.95s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.96s CPU 0.99s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.56s WALL ( 986 calls) cegterg : 133.68s CPU 134.97s WALL ( 476 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.40s WALL ( 476 calls) addusdens : 0.49s CPU 0.49s WALL ( 14 calls) Called by *egterg: h_psi : 83.56s CPU 84.39s WALL ( 2187 calls) s_psi : 6.23s CPU 6.25s WALL ( 2187 calls) g_psi : 0.18s CPU 0.22s WALL ( 1677 calls) cdiaghg : 27.14s CPU 27.57s WALL ( 2153 calls) cegterg:over : 6.19s CPU 6.14s WALL ( 1677 calls) cegterg:upda : 5.48s CPU 5.55s WALL ( 1677 calls) cegterg:last : 1.93s CPU 1.96s WALL ( 476 calls) cdiaghg:chol : 1.46s CPU 1.63s WALL ( 2153 calls) cdiaghg:inve : 1.18s CPU 1.20s WALL ( 2153 calls) cdiaghg:para : 1.96s CPU 2.03s WALL ( 4306 calls) Called by h_psi: h_psi:vloc : 71.21s CPU 72.03s WALL ( 2187 calls) h_psi:vnl : 11.92s CPU 11.95s WALL ( 2187 calls) add_vuspsi : 6.22s CPU 6.19s WALL ( 2187 calls) General routines calbec : 7.98s CPU 7.99s WALL ( 2663 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 80.97s CPU 82.22s WALL ( 533432 calls) interpolate : 0.08s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 27.10s CPU 27.51s WALL ( 533997 calls) PWSCF : 2m50.32s CPU 2m56.47s WALL This run was terminated on: 17:18:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=