Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 170 107 29 6282 3137 455 Max 172 108 30 6283 3158 459 Sum 6143 3885 1071 226181 113293 16455 bravais-lattice index = 14 lattice parameter (alat) = 16.2165 a.u. unit-cell volume = 2372.3913 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 16.216461 celldm(2)= 1.000000 celldm(3)= 0.601302 celldm(4)= 0.042470 celldm(5)= 0.042470 celldm(6)= -0.372950 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.372950 0.927851 0.000000 ) a(3) = ( 0.025537 0.037788 0.599570 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.401950 -0.067926 ) b(2) = ( 0.000000 1.077759 -0.067926 ) b(3) = ( 0.000000 0.000000 1.667863 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 F 7.00 18.99840 F( 1.00) Mo 14.00 95.94000 Mo( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3335726), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6671453), wk = 0.0444444 k( 4) = ( 0.0000000 0.3592529 -0.0226420), wk = 0.0444444 k( 5) = ( 0.0000000 0.3592529 0.3109306), wk = 0.0444444 k( 6) = ( 0.0000000 0.3592529 0.6445033), wk = 0.0444444 k( 7) = ( 0.0000000 0.3592529 -0.6897873), wk = 0.0444444 k( 8) = ( 0.0000000 0.3592529 -0.3562146), wk = 0.0444444 k( 9) = ( 0.3333333 0.1339833 -0.0226420), wk = 0.0444444 k( 10) = ( 0.3333333 0.1339833 0.3109306), wk = 0.0444444 k( 11) = ( 0.3333333 0.1339833 0.6445033), wk = 0.0444444 k( 12) = ( 0.3333333 0.1339833 -0.6897873), wk = 0.0444444 k( 13) = ( 0.3333333 0.1339833 -0.3562146), wk = 0.0444444 k( 14) = ( 0.3333333 0.4932362 -0.0452840), wk = 0.0444444 k( 15) = ( 0.3333333 0.4932362 0.2882886), wk = 0.0444444 k( 16) = ( 0.3333333 0.4932362 0.6218613), wk = 0.0444444 k( 17) = ( 0.3333333 0.4932362 -0.7124293), wk = 0.0444444 k( 18) = ( 0.3333333 0.4932362 -0.3788566), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2252696 -0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2252696 0.3335726), wk = 0.0444444 k( 21) = ( 0.3333333 -0.2252696 0.6671453), wk = 0.0444444 k( 22) = ( 0.3333333 -0.2252696 -0.6671453), wk = 0.0444444 k( 23) = ( 0.3333333 -0.2252696 -0.3335726), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0444444 k( 11) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0444444 k( 12) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0444444 k( 13) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 17) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0444444 k( 21) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.3333333 -0.4000000), wk = 0.0444444 k( 23) = ( 0.3333333 -0.3333333 -0.2000000), wk = 0.0444444 Dense grid: 226181 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 113293 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.87 Mb ( 798, 236) NL pseudopotentials 2.53 Mb ( 399, 416) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6283) G-vector shells 0.05 Mb ( 6033) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.49 Mb ( 798, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 3.00 Mb ( 416, 2, 236) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 195.99642, renormalised to 196.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 58.8 secs total energy = -1530.26723959 Ry Harris-Foulkes estimate = -1534.14732982 Ry estimated scf accuracy < 4.95219381 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.7 total cpu time spent up to now is 113.6 secs total energy = -1522.83290962 Ry Harris-Foulkes estimate = -1538.46161008 Ry estimated scf accuracy < 66.07227186 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.7 total cpu time spent up to now is 163.0 secs total energy = -1532.52079900 Ry Harris-Foulkes estimate = -1534.34201928 Ry estimated scf accuracy < 5.47371620 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 2.1 total cpu time spent up to now is 195.2 secs total energy = -1532.92944191 Ry Harris-Foulkes estimate = -1533.33173789 Ry estimated scf accuracy < 2.39539783 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.1 total cpu time spent up to now is 224.4 secs total energy = -1533.11123692 Ry Harris-Foulkes estimate = -1533.26454889 Ry estimated scf accuracy < 1.33152614 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 1.8 total cpu time spent up to now is 256.1 secs total energy = -1533.04113945 Ry Harris-Foulkes estimate = -1533.14335859 Ry estimated scf accuracy < 0.75694764 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 2.6 total cpu time spent up to now is 288.8 secs total energy = -1533.04758343 Ry Harris-Foulkes estimate = -1533.09053891 Ry estimated scf accuracy < 0.81868185 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 1.6 total cpu time spent up to now is 319.4 secs total energy = -1533.03922413 Ry Harris-Foulkes estimate = -1533.05837677 Ry estimated scf accuracy < 0.07595612 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 5.2 total cpu time spent up to now is 360.2 secs total energy = -1533.02831482 Ry Harris-Foulkes estimate = -1533.06563072 Ry estimated scf accuracy < 0.80649239 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 1.3 total cpu time spent up to now is 391.5 secs total energy = -1533.03854969 Ry Harris-Foulkes estimate = -1533.03950928 Ry estimated scf accuracy < 0.00555805 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 4.3 total cpu time spent up to now is 430.8 secs total energy = -1533.03729525 Ry Harris-Foulkes estimate = -1533.03938358 Ry estimated scf accuracy < 0.03619353 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 1.0 total cpu time spent up to now is 460.2 secs total energy = -1533.03838568 Ry Harris-Foulkes estimate = -1533.04004308 Ry estimated scf accuracy < 0.08716034 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 1.0 total cpu time spent up to now is 490.3 secs total energy = -1533.03887134 Ry Harris-Foulkes estimate = -1533.03901320 Ry estimated scf accuracy < 0.00374614 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 1.0 total cpu time spent up to now is 520.2 secs total energy = -1533.03897354 Ry Harris-Foulkes estimate = -1533.03899062 Ry estimated scf accuracy < 0.00190864 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-07, avg # of iterations = 1.0 total cpu time spent up to now is 549.8 secs total energy = -1533.03896300 Ry Harris-Foulkes estimate = -1533.03897777 Ry estimated scf accuracy < 0.00084362 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 579.0 secs total energy = -1533.03896874 Ry Harris-Foulkes estimate = -1533.03896905 Ry estimated scf accuracy < 0.00002562 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 609.1 secs total energy = -1533.03896863 Ry Harris-Foulkes estimate = -1533.03896883 Ry estimated scf accuracy < 0.00000745 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 638.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14129 PWs) bands (ev): -59.7354 -59.7354 -59.7353 -59.7353 -59.2443 -59.2443 -59.2442 -59.2442 -36.4287 -36.4287 -36.4258 -36.4258 -35.2038 -35.2038 -35.2035 -35.2035 -34.0763 -34.0763 -34.0741 -34.0741 -33.1140 -33.1140 -33.1137 -33.1137 -32.9198 -32.9198 -32.9195 -32.9195 -32.4205 -32.4205 -32.4195 -32.4195 -22.4876 -22.4876 -22.2546 -22.2546 -20.4482 -20.4482 -20.3582 -20.3582 -20.3368 -20.3368 -20.2703 -20.2703 -20.2468 -20.2468 -20.2452 -20.2452 -19.9364 -19.9364 -19.8577 -19.8577 -19.7437 -19.7437 -19.7177 -19.7177 -19.7144 -19.7144 -19.5688 -19.5688 -19.3209 -19.3209 -19.3038 -19.3038 -19.0084 -19.0084 -18.9677 -18.9677 -18.9460 -18.9460 -18.8901 -18.8901 -5.8402 -5.8402 -5.3650 -5.3650 -5.1551 -5.1551 -5.0341 -5.0341 -4.9856 -4.9856 -4.7384 -4.7384 -4.1428 -4.1428 -4.1094 -4.1094 -3.8010 -3.8010 -3.6092 -3.6092 -3.4039 -3.4039 -3.3276 -3.3276 -3.0687 -3.0687 -2.9148 -2.9148 -2.8667 -2.8667 -2.7744 -2.7744 -2.6676 -2.6676 -2.6065 -2.6065 -2.5440 -2.5440 -2.4305 -2.4305 -2.3506 -2.3506 -2.2434 -2.2434 -2.1216 -2.1216 -2.1133 -2.1133 -2.0178 -2.0178 -1.9457 -1.9457 -1.9048 -1.9048 -1.8278 -1.8278 -1.4936 -1.4936 -1.3182 -1.3182 -1.2774 -1.2774 -1.1291 -1.1291 -1.1187 -1.1187 -1.1074 -1.1074 -1.0507 -1.0507 -1.0036 -1.0036 -0.9309 -0.9309 -0.8898 -0.8898 -0.8615 -0.8615 -0.8260 -0.8260 -0.7715 -0.7715 -0.7643 -0.7643 -0.7084 -0.7084 -0.7011 -0.7011 -0.6775 -0.6775 -0.6002 -0.6002 -0.4839 -0.4839 -0.4592 -0.4592 -0.4328 -0.4328 -0.3997 -0.3997 -0.3930 -0.3930 -0.3656 -0.3656 -0.3087 -0.3087 -0.1571 -0.1571 0.0272 0.0272 0.0831 0.0831 0.0844 0.0844 0.2201 0.2201 0.2690 0.2690 0.3641 0.3641 4.4669 4.4669 4.7542 4.7542 4.8199 4.8199 4.8954 4.8954 4.9573 4.9573 5.0318 5.0318 5.1142 5.1142 5.1228 5.1228 5.4279 5.4279 5.4570 5.4570 5.5948 5.5948 5.6403 5.6403 7.5278 7.5278 7.8165 7.8165 8.2409 8.2409 8.6004 8.6004 9.4029 9.4029 9.4974 9.4974 9.5430 9.5430 10.9105 10.9105 11.5345 11.5345 11.8878 11.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8170 0.8170 0.0346 0.0346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3336 ( 14194 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2445 -59.2445 -59.2444 -59.2444 -36.4287 -36.4287 -36.4261 -36.4261 -35.2040 -35.2040 -35.2036 -35.2036 -34.0763 -34.0763 -34.0742 -34.0742 -33.1141 -33.1141 -33.1137 -33.1137 -32.9200 -32.9200 -32.9198 -32.9198 -32.4206 -32.4206 -32.4196 -32.4196 -22.4768 -22.4768 -22.2652 -22.2652 -20.4300 -20.4300 -20.3529 -20.3529 -20.3342 -20.3342 -20.2733 -20.2733 -20.2434 -20.2434 -20.2375 -20.2375 -19.9253 -19.9253 -19.8618 -19.8618 -19.7404 -19.7404 -19.7228 -19.7228 -19.7141 -19.7141 -19.5858 -19.5858 -19.3317 -19.3317 -19.3200 -19.3200 -19.0088 -19.0088 -18.9692 -18.9692 -18.9447 -18.9447 -18.8882 -18.8882 -5.8120 -5.8120 -5.3529 -5.3529 -5.1680 -5.1680 -5.0312 -5.0312 -4.9879 -4.9879 -4.7871 -4.7871 -4.1591 -4.1591 -4.1155 -4.1155 -3.7999 -3.7999 -3.6272 -3.6272 -3.3683 -3.3683 -3.2538 -3.2538 -3.0356 -3.0356 -2.8793 -2.8793 -2.8560 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11.4501 11.4501 11.6823 11.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9481 0.9481 0.6015 0.6015 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3593-0.0226 ( 14143 PWs) bands (ev): -59.7354 -59.7354 -59.7354 -59.7354 -59.2443 -59.2443 -59.2443 -59.2443 -36.4285 -36.4285 -36.4261 -36.4261 -35.2037 -35.2037 -35.2036 -35.2036 -34.0761 -34.0761 -34.0743 -34.0743 -33.1140 -33.1140 -33.1137 -33.1137 -32.9200 -32.9200 -32.9194 -32.9194 -32.4203 -32.4203 -32.4197 -32.4197 -22.4653 -22.4653 -22.2821 -22.2821 -20.4262 -20.4262 -20.3601 -20.3601 -20.3393 -20.3393 -20.2787 -20.2787 -20.2470 -20.2470 -20.2451 -20.2451 -19.9098 -19.9098 -19.8676 -19.8676 -19.7400 -19.7400 -19.7302 -19.7302 -19.6952 -19.6952 -19.6125 -19.6125 -19.3163 -19.3163 -19.3086 -19.3086 -18.9983 -18.9983 -18.9807 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4.4750 4.7530 4.7530 4.7847 4.7847 4.9182 4.9182 4.9503 4.9503 5.0361 5.0361 5.0991 5.0991 5.1345 5.1345 5.4691 5.4691 5.4868 5.4868 5.5840 5.5840 5.6131 5.6131 7.4948 7.4948 7.8532 7.8532 8.2886 8.2886 8.8255 8.8255 9.4396 9.4396 9.4987 9.4987 9.6283 9.6283 10.3047 10.3047 11.4455 11.4455 11.5846 11.5846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.3109 ( 14167 PWs) bands (ev): -59.7355 -59.7355 -59.7354 -59.7354 -59.2444 -59.2444 -59.2443 -59.2443 -36.4288 -36.4288 -36.4260 -36.4260 -35.2039 -35.2039 -35.2037 -35.2037 -34.0763 -34.0763 -34.0742 -34.0742 -33.1140 -33.1140 -33.1138 -33.1138 -32.9202 -32.9202 -32.9195 -32.9195 -32.4204 -32.4204 -32.4198 -32.4198 -22.4818 -22.4818 -22.2589 -22.2589 -20.4084 -20.4084 -20.3579 -20.3579 -20.3327 -20.3327 -20.2825 -20.2825 -20.2459 -20.2459 -20.2358 -20.2358 -19.9345 -19.9345 -19.8595 -19.8595 -19.7510 -19.7510 -19.7335 -19.7335 -19.7131 -19.7131 -19.5809 -19.5809 -19.3308 -19.3308 -19.3192 -19.3192 -18.9998 -18.9998 -18.9808 -18.9808 -18.9219 -18.9219 -18.8964 -18.8964 -5.8298 -5.8298 -5.3496 -5.3496 -5.1697 -5.1697 -5.0234 -5.0234 -4.9836 -4.9836 -4.7581 -4.7581 -4.1943 -4.1943 -4.1167 -4.1167 -3.8120 -3.8120 -3.6811 -3.6811 -3.3493 -3.3493 -3.1676 -3.1676 -3.0261 -3.0261 -2.9792 -2.9792 -2.8249 -2.8249 -2.7797 -2.7797 -2.7026 -2.7026 -2.6602 -2.6602 -2.5503 -2.5503 -2.3890 -2.3890 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9127 0.9127 0.5092 0.5092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3593 0.6445 ( 14166 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2444 -59.2444 -59.2443 -59.2443 -36.4289 -36.4289 -36.4260 -36.4260 -35.2040 -35.2040 -35.2038 -35.2038 -34.0763 -34.0763 -34.0743 -34.0743 -33.1142 -33.1142 -33.1138 -33.1138 -32.9205 -32.9205 -32.9198 -32.9198 -32.4204 -32.4204 -32.4198 -32.4198 -22.4830 -22.4830 -22.2527 -22.2527 -20.3849 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3593-0.6898 ( 14177 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2444 -59.2444 -59.2444 -59.2444 -36.4287 -36.4287 -36.4262 -36.4262 -35.2040 -35.2040 -35.2038 -35.2038 -34.0762 -34.0762 -34.0744 -34.0744 -33.1142 -33.1142 -33.1138 -33.1138 -32.9205 -32.9205 -32.9198 -32.9198 -32.4204 -32.4204 -32.4198 -32.4198 -22.4684 -22.4684 -22.2707 -22.2707 -20.3931 -20.3931 -20.3485 -20.3485 -20.3249 -20.3249 -20.2731 -20.2731 -20.2453 -20.2453 -20.2288 -20.2288 -19.9212 -19.9212 -19.8635 -19.8635 -19.7485 -19.7485 -19.7341 -19.7341 -19.7009 -19.7009 -19.6049 -19.6049 -19.3522 -19.3522 -19.3454 -19.3454 -19.0021 -19.0021 -18.9860 -18.9860 -18.9217 -18.9217 -18.8965 -18.8965 -5.7954 -5.7954 -5.3383 -5.3383 -5.1913 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5.0738 5.1267 5.1267 5.4187 5.4187 5.4441 5.4441 5.5617 5.5617 5.6069 5.6069 7.5326 7.5326 7.8751 7.8751 8.2192 8.2192 8.6553 8.6553 9.4413 9.4413 9.4892 9.4892 10.3521 10.3521 10.9316 10.9316 11.0887 11.0887 11.5919 11.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8204 0.8204 0.1083 0.1083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3593-0.3562 ( 14158 PWs) bands (ev): -59.7355 -59.7355 -59.7354 -59.7354 -59.2444 -59.2444 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7107 0.7107 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1340-0.0226 ( 14143 PWs) bands (ev): -59.7354 -59.7354 -59.7354 -59.7354 -59.2443 -59.2443 -59.2443 -59.2443 -36.4285 -36.4285 -36.4261 -36.4261 -35.2037 -35.2037 -35.2036 -35.2036 -34.0761 -34.0761 -34.0743 -34.0743 -33.1140 -33.1140 -33.1137 -33.1137 -32.9200 -32.9200 -32.9194 -32.9194 -32.4203 -32.4203 -32.4197 -32.4197 -22.4653 -22.4653 -22.2821 -22.2821 -20.4262 -20.4262 -20.3601 -20.3601 -20.3393 -20.3393 -20.2787 -20.2787 -20.2470 -20.2470 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-0.4725 -0.4461 -0.4461 -0.3821 -0.3821 -0.3535 -0.3535 -0.3236 -0.3236 -0.3065 -0.3065 -0.1820 -0.1820 0.0115 0.0115 0.0650 0.0650 0.1308 0.1308 0.1976 0.1976 0.2765 0.2765 0.3346 0.3346 4.4750 4.4750 4.7530 4.7530 4.7847 4.7847 4.9182 4.9182 4.9503 4.9503 5.0361 5.0361 5.0991 5.0991 5.1345 5.1345 5.4691 5.4691 5.4868 5.4868 5.5840 5.5840 5.6131 5.6131 7.4948 7.4948 7.8532 7.8532 8.2886 8.2886 8.8255 8.8255 9.4396 9.4396 9.4987 9.4987 9.6283 9.6283 10.3047 10.3047 11.4455 11.4455 11.5846 11.5846 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 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7.5141 7.8705 7.8705 8.3080 8.3080 8.8251 8.8251 9.3840 9.3840 9.5652 9.5652 9.7119 9.7119 10.3904 10.3904 11.4284 11.4284 11.6966 11.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9127 0.9127 0.5092 0.5092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1340 0.6445 ( 14166 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2444 -59.2444 -59.2443 -59.2443 -36.4289 -36.4289 -36.4260 -36.4260 -35.2040 -35.2040 -35.2038 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8742 0.8742 0.3410 0.3410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1340-0.6898 ( 14177 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2444 -59.2444 -59.2444 -59.2444 -36.4287 -36.4287 -36.4262 -36.4262 -35.2040 -35.2040 -35.2038 -35.2038 -34.0762 -34.0762 -34.0744 -34.0744 -33.1142 -33.1142 -33.1138 -33.1138 -32.9205 -32.9205 -32.9198 -32.9198 -32.4204 -32.4204 -32.4198 -32.4198 -22.4684 -22.4684 -22.2707 -22.2707 -20.3931 -20.3931 -20.3485 -20.3485 -20.3249 -20.3249 -20.2731 -20.2731 -20.2453 -20.2453 -20.2288 -20.2288 -19.9212 -19.9212 -19.8635 -19.8635 -19.7485 -19.7485 -19.7341 -19.7341 -19.7009 -19.7009 -19.6049 -19.6049 -19.3522 -19.3522 -19.3454 -19.3454 -19.0021 -19.0021 -18.9860 -18.9860 -18.9217 -18.9217 -18.8965 -18.8965 -5.7954 -5.7954 -5.3383 -5.3383 -5.1913 -5.1913 -5.0386 -5.0386 -4.9478 -4.9478 -4.7922 -4.7922 -4.1621 -4.1621 -4.1467 -4.1467 -3.8016 -3.8016 -3.6880 -3.6880 -3.3482 -3.3482 -3.1551 -3.1551 -3.0537 -3.0537 -2.8721 -2.8721 -2.8331 -2.8331 -2.7157 -2.7157 -2.6753 -2.6753 -2.6141 -2.6141 -2.4928 -2.4928 -2.4131 -2.4131 -2.3352 -2.3352 -2.2385 -2.2385 -2.2049 -2.2049 -2.0548 -2.0548 -1.9096 -1.9096 -1.8385 -1.8385 -1.7976 -1.7976 -1.7337 -1.7337 -1.5427 -1.5427 -1.4668 -1.4668 -1.3703 -1.3703 -1.2441 -1.2441 -1.1937 -1.1937 -1.1143 -1.1143 -1.0480 -1.0480 -1.0062 -1.0062 -0.9775 -0.9775 -0.9135 -0.9135 -0.8701 -0.8701 -0.8388 -0.8388 -0.7699 -0.7699 -0.7557 -0.7557 -0.7425 -0.7425 -0.7029 -0.7029 -0.6901 -0.6901 -0.6395 -0.6395 -0.5840 -0.5840 -0.5225 -0.5225 -0.4918 -0.4918 -0.4244 -0.4244 -0.3906 -0.3906 -0.3521 -0.3521 -0.3153 -0.3153 -0.1879 -0.1879 0.0378 0.0378 0.0823 0.0823 0.1828 0.1828 0.2009 0.2009 0.2852 0.2852 0.3284 0.3284 4.4442 4.4442 4.7539 4.7539 4.8033 4.8033 4.9022 4.9022 4.9508 4.9508 5.0239 5.0239 5.0738 5.0738 5.1267 5.1267 5.4187 5.4187 5.4441 5.4441 5.5617 5.5617 5.6069 5.6069 7.5326 7.5326 7.8751 7.8751 8.2192 8.2192 8.6553 8.6553 9.4413 9.4413 9.4892 9.4892 10.3521 10.3521 10.9316 10.9316 11.0887 11.0887 11.5919 11.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 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 0.1340-0.3562 ( 14158 PWs) bands (ev): -59.7355 -59.7355 -59.7354 -59.7354 -59.2444 -59.2444 -59.2443 -59.2443 -36.4285 -36.4285 -36.4262 -36.4262 -35.2039 -35.2039 -35.2037 -35.2037 -34.0761 -34.0761 -34.0744 -34.0744 -33.1141 -33.1141 -33.1137 -33.1137 -32.9202 -32.9202 -32.9195 -32.9195 -32.4204 -32.4204 -32.4198 -32.4198 -22.4555 -22.4555 -22.2909 -22.2909 -20.4149 -20.4149 -20.3560 -20.3560 -20.3344 -20.3344 -20.2726 -20.2726 -20.2466 -20.2466 -20.2426 -20.2426 -19.8967 -19.8967 -19.8744 -19.8744 -19.7372 -19.7372 -19.7308 -19.7308 -19.6750 -19.6750 -19.6415 -19.6415 -19.3290 -19.3290 -19.3233 -19.3233 -18.9997 -18.9997 -18.9842 -18.9842 -18.9222 -18.9222 -18.8985 -18.8985 -5.7413 -5.7413 -5.3597 -5.3597 -5.1615 -5.1615 -5.0336 -5.0336 -4.9944 -4.9944 -4.8802 -4.8802 -4.1741 -4.1741 -4.1247 -4.1247 -3.8025 -3.8025 -3.6864 -3.6864 -3.3636 -3.3636 -3.2330 -3.2330 -3.0100 -3.0100 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9.8807 10.5556 10.5556 11.3094 11.3094 11.5265 11.5265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7107 0.7107 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4932-0.0453 ( 14154 PWs) bands (ev): -59.7355 -59.7355 -59.7354 -59.7354 -59.2444 -59.2444 -59.2443 -59.2443 -36.4285 -36.4285 -36.4261 -36.4261 -35.2037 -35.2037 -35.2036 -35.2036 -34.0761 -34.0761 -34.0743 -34.0743 -33.1140 -33.1140 -33.1137 -33.1137 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6081 0.6081 0.2533 0.2533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4932 0.2883 ( 14145 PWs) bands (ev): -59.7354 -59.7354 -59.7354 -59.7354 -59.2443 -59.2443 -59.2443 -59.2443 -36.4285 -36.4285 -36.4262 -36.4262 -35.2038 -35.2038 -35.2037 -35.2037 -34.0760 -34.0760 -34.0744 -34.0744 -33.1141 -33.1141 -33.1137 -33.1137 -32.9204 -32.9204 -32.9194 -32.9194 -32.4201 -32.4201 -32.4200 -32.4200 -22.4554 -22.4554 -22.2909 -22.2909 -20.3969 -20.3969 -20.3508 -20.3508 -20.3338 -20.3338 -20.2747 -20.2747 -20.2525 -20.2525 -20.2412 -20.2412 -19.9036 -19.9036 -19.8817 -19.8817 -19.7472 -19.7472 -19.7396 -19.7396 -19.6768 -19.6768 -19.6427 -19.6427 -19.3275 -19.3275 -19.3223 -19.3223 -18.9962 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0.3631 0.3631 4.4153 4.4153 4.7727 4.7727 4.8109 4.8109 4.9242 4.9242 4.9534 4.9534 5.0289 5.0289 5.0990 5.0990 5.1157 5.1157 5.4654 5.4654 5.4916 5.4916 5.5625 5.5625 5.5974 5.5974 7.5490 7.5490 7.9226 7.9226 8.2708 8.2708 8.8695 8.8695 9.4580 9.4580 9.5773 9.5773 10.0363 10.0363 10.1510 10.1510 10.9803 10.9803 11.2797 11.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5339 0.5339 0.0650 0.0650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4932 0.6219 ( 14152 PWs) bands (ev): -59.7355 -59.7355 -59.7353 -59.7353 -59.2444 -59.2444 -59.2443 -59.2443 -36.4287 -36.4287 -36.4261 -36.4261 -35.2040 -35.2040 -35.2039 -35.2039 -34.0762 -34.0762 -34.0744 -34.0744 -33.1141 -33.1141 -33.1138 -33.1138 -32.9207 -32.9207 -32.9197 -32.9197 -32.4202 -32.4202 -32.4201 -32.4201 -22.4684 -22.4684 -22.2707 -22.2707 -20.3809 -20.3809 -20.3461 -20.3461 -20.3245 -20.3245 -20.2712 -20.2712 -20.2526 -20.2526 -20.2295 -20.2295 -19.9252 -19.9252 -19.8669 -19.8669 -19.7564 -19.7564 -19.7377 -19.7377 -19.6985 -19.6985 -19.6056 -19.6056 -19.3540 -19.3540 -19.3432 -19.3432 -19.0005 -19.0005 -18.9826 -18.9826 -18.9202 -18.9202 -18.8950 -18.8950 -5.7959 -5.7959 -5.3354 -5.3354 -5.1844 -5.1844 -5.0321 -5.0321 -4.9481 -4.9481 -4.7960 -4.7960 -4.1799 -4.1799 -4.1491 -4.1491 -3.8030 -3.8030 -3.7198 -3.7198 -3.3124 -3.3124 -3.1661 -3.1661 -3.0748 -3.0748 -2.9000 -2.9000 -2.8813 -2.8813 -2.6812 -2.6812 -2.6767 -2.6767 -2.5593 -2.5593 -2.4558 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6265 0.6265 0.0821 0.0821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4932-0.7124 ( 14181 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2444 -59.2444 -59.2444 -59.2444 -36.4289 -36.4289 -36.4260 -36.4260 -35.2040 -35.2040 -35.2039 -35.2039 -34.0764 -34.0764 -34.0743 -34.0743 -33.1142 -33.1142 -33.1138 -33.1138 -32.9207 -32.9207 -32.9196 -32.9196 -32.4202 -32.4202 -32.4201 -32.4201 -22.4829 -22.4829 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0.1776 0.1776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4932-0.3789 ( 14167 PWs) bands (ev): -59.7355 -59.7355 -59.7354 -59.7354 -59.2444 -59.2444 -59.2443 -59.2443 -36.4287 -36.4287 -36.4260 -36.4260 -35.2038 -35.2038 -35.2037 -35.2037 -34.0762 -34.0762 -34.0743 -34.0743 -33.1140 -33.1140 -33.1138 -33.1138 -32.9204 -32.9204 -32.9194 -32.9194 -32.4201 -32.4201 -32.4200 -32.4200 -22.4817 -22.4817 -22.2589 -22.2589 -20.3924 -20.3924 -20.3572 -20.3572 -20.3399 -20.3399 -20.2830 -20.2830 -20.2539 -20.2539 -20.2411 -20.2411 -19.9331 -19.9331 -19.8595 -19.8595 -19.7482 -19.7482 -19.7323 -19.7323 -19.7127 -19.7127 -19.5801 -19.5801 -19.3304 -19.3304 -19.3226 -19.3226 -19.0001 -19.0001 -18.9792 -18.9792 -18.9219 -18.9219 -18.8975 -18.8975 -5.8272 -5.8272 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4.9387 5.0354 5.0354 5.0663 5.0663 5.1378 5.1378 5.4333 5.4333 5.4527 5.4527 5.5966 5.5966 5.6453 5.6453 7.4404 7.4404 7.8594 7.8594 8.2616 8.2616 8.7975 8.7975 9.4735 9.4735 9.6201 9.6201 10.1478 10.1478 10.2883 10.2883 10.9541 10.9541 11.4636 11.4636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8945 0.8945 0.2727 0.2727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2253-0.0000 ( 14140 PWs) bands (ev): -59.7355 -59.7355 -59.7353 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-2.0768 -1.9580 -1.9580 -1.8792 -1.8792 -1.8025 -1.8025 -1.7674 -1.7674 -1.5142 -1.5142 -1.4486 -1.4486 -1.3498 -1.3498 -1.1923 -1.1923 -1.1359 -1.1359 -1.1124 -1.1124 -1.0230 -1.0230 -0.9518 -0.9518 -0.9342 -0.9342 -0.9191 -0.9191 -0.8723 -0.8723 -0.8201 -0.8201 -0.7865 -0.7865 -0.7584 -0.7584 -0.7395 -0.7395 -0.7045 -0.7045 -0.6942 -0.6942 -0.6787 -0.6787 -0.5368 -0.5368 -0.4647 -0.4647 -0.3979 -0.3979 -0.3826 -0.3826 -0.3309 -0.3309 -0.3099 -0.3099 -0.2834 -0.2834 -0.2262 -0.2262 0.0067 0.0067 0.0317 0.0317 0.1039 0.1039 0.2145 0.2145 0.2272 0.2272 0.4027 0.4027 4.4138 4.4138 4.7781 4.7781 4.8272 4.8272 4.9257 4.9257 4.9445 4.9445 5.0430 5.0430 5.0975 5.0975 5.1193 5.1193 5.4366 5.4366 5.4638 5.4638 5.5976 5.5976 5.6516 5.6516 7.5301 7.5301 7.9155 7.9155 8.2580 8.2580 8.9157 8.9157 9.4334 9.4334 9.4955 9.4955 9.6776 9.6776 10.5699 10.5699 10.8269 10.8269 11.2558 11.2558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4350 0.4350 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2253 0.3336 ( 14158 PWs) bands (ev): -59.7355 -59.7355 -59.7354 -59.7354 -59.2444 -59.2444 -59.2443 -59.2443 -36.4287 -36.4287 -36.4260 -36.4260 -35.2039 -35.2039 -35.2036 -35.2036 -34.0763 -34.0763 -34.0742 -34.0742 -33.1140 -33.1140 -33.1137 -33.1137 -32.9205 -32.9205 -32.9193 -32.9193 -32.4204 -32.4204 -32.4198 -32.4198 -22.4767 -22.4767 -22.2652 -22.2652 -20.4028 -20.4028 -20.3484 -20.3484 -20.3314 -20.3314 -20.2760 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-0.5645 -0.5645 -0.4753 -0.4753 -0.4312 -0.4312 -0.4002 -0.4002 -0.3834 -0.3834 -0.3553 -0.3553 -0.2869 -0.2869 -0.2130 -0.2130 0.0172 0.0172 0.0427 0.0427 0.1343 0.1343 0.2185 0.2185 0.2358 0.2358 0.3933 0.3933 4.4331 4.4331 4.7712 4.7712 4.8054 4.8054 4.9201 4.9201 4.9428 4.9428 5.0382 5.0382 5.0835 5.0835 5.1235 5.1235 5.4383 5.4383 5.4666 5.4666 5.5799 5.5799 5.6321 5.6321 7.4992 7.4992 7.8997 7.8997 8.2568 8.2568 8.8425 8.8425 9.4613 9.4613 9.5477 9.5477 9.8293 9.8293 10.6779 10.6779 11.0598 11.0598 11.3332 11.3332 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2253 0.6671 ( 14182 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2444 -59.2444 -59.2443 -59.2443 -36.4286 -36.4286 -36.4263 -36.4263 -35.2041 -35.2041 -35.2038 -35.2038 -34.0762 -34.0762 -34.0744 -34.0744 -33.1141 -33.1141 -33.1139 -33.1139 -32.9207 -32.9207 -32.9196 -32.9196 -32.4204 -32.4204 -32.4199 -32.4199 -22.4566 -22.4566 -22.2849 -22.2849 -20.3759 -20.3759 -20.3514 -20.3514 -20.3213 -20.3213 -20.2831 -20.2831 -20.2525 -20.2525 -20.2273 -20.2273 -19.9009 -19.9009 -19.8769 -19.8769 -19.7386 -19.7386 -19.7312 -19.7312 -19.6961 -19.6961 -19.6329 -19.6329 -19.3534 -19.3534 -19.3453 -19.3453 -19.0080 -19.0080 -18.9676 -18.9676 -18.9405 -18.9405 -18.8858 -18.8858 -5.7541 -5.7541 -5.3467 -5.3467 -5.1784 -5.1784 -5.0372 -5.0372 -4.9541 -4.9541 -4.8503 -4.8503 -4.1699 -4.1699 -4.1497 -4.1497 -3.8219 -3.8219 -3.6488 -3.6488 -3.3030 -3.3030 -3.1659 -3.1659 -3.0478 -3.0478 -2.9778 -2.9778 -2.9140 -2.9140 -2.7036 -2.7036 -2.6911 -2.6911 -2.5440 -2.5440 -2.4612 -2.4612 -2.3895 -2.3895 -2.3578 -2.3578 -2.2295 -2.2295 -2.1861 -2.1861 -2.0718 -2.0718 -1.8795 -1.8795 -1.8481 -1.8481 -1.7820 -1.7820 -1.6614 -1.6614 -1.5286 -1.5286 -1.4235 -1.4235 -1.3560 -1.3560 -1.2425 -1.2425 -1.1573 -1.1573 -1.1251 -1.1251 -1.0846 -1.0846 -0.9993 -0.9993 -0.9544 -0.9544 -0.9446 -0.9446 -0.8889 -0.8889 -0.8224 -0.8224 -0.8034 -0.8034 -0.7852 -0.7852 -0.7712 -0.7712 -0.7157 -0.7157 -0.6628 -0.6628 -0.6416 -0.6416 -0.6177 -0.6177 -0.5610 -0.5610 -0.4646 -0.4646 -0.4254 -0.4254 -0.4095 -0.4095 -0.3519 -0.3519 -0.3050 -0.3050 -0.1892 -0.1892 0.0377 0.0377 0.0710 0.0710 0.1611 0.1611 0.2202 0.2202 0.2524 0.2524 0.3784 0.3784 4.4690 4.4690 4.7418 4.7418 4.7905 4.7905 4.9086 4.9086 4.9374 4.9374 5.0266 5.0266 5.0637 5.0637 5.1297 5.1297 5.4347 5.4347 5.4894 5.4894 5.5359 5.5359 5.6034 5.6034 7.4558 7.4558 7.8837 7.8837 8.2389 8.2389 8.7261 8.7261 9.4453 9.4453 9.5881 9.5881 10.3503 10.3503 10.7457 10.7457 11.2340 11.2340 11.6776 11.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9174 0.9174 0.2375 0.2375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2253-0.6671 ( 14182 PWs) bands (ev): -59.7355 -59.7355 -59.7355 -59.7355 -59.2444 -59.2444 -59.2443 -59.2443 -36.4286 -36.4286 -36.4263 -36.4263 -35.2041 -35.2041 -35.2038 -35.2038 -34.0762 -34.0762 -34.0744 -34.0744 -33.1141 -33.1141 -33.1139 -33.1139 -32.9207 -32.9207 -32.9196 -32.9196 -32.4204 -32.4204 -32.4199 -32.4199 -22.4566 -22.4566 -22.2849 -22.2849 -20.3759 -20.3759 -20.3514 -20.3514 -20.3213 -20.3213 -20.2831 -20.2831 -20.2525 -20.2525 -20.2273 -20.2273 -19.9009 -19.9009 -19.8769 -19.8769 -19.7386 -19.7386 -19.7312 -19.7312 -19.6961 -19.6961 -19.6329 -19.6329 -19.3534 -19.3534 -19.3453 -19.3453 -19.0080 -19.0080 -18.9676 -18.9676 -18.9405 -18.9405 -18.8858 -18.8858 -5.7541 -5.7541 -5.3467 -5.3467 -5.1784 -5.1784 -5.0372 -5.0372 -4.9541 -4.9541 -4.8503 -4.8503 -4.1699 -4.1699 -4.1497 -4.1497 -3.8219 -3.8219 -3.6488 -3.6488 -3.3030 -3.3030 -3.1659 -3.1659 -3.0478 -3.0478 -2.9778 -2.9778 -2.9140 -2.9140 -2.7036 -2.7036 -2.6911 -2.6911 -2.5440 -2.5440 -2.4612 -2.4612 -2.3895 -2.3895 -2.3578 -2.3578 -2.2295 -2.2295 -2.1861 -2.1861 -2.0718 -2.0718 -1.8795 -1.8795 -1.8481 -1.8481 -1.7820 -1.7820 -1.6614 -1.6614 -1.5286 -1.5286 -1.4235 -1.4235 -1.3560 -1.3560 -1.2425 -1.2425 -1.1573 -1.1573 -1.1251 -1.1251 -1.0846 -1.0846 -0.9993 -0.9993 -0.9544 -0.9544 -0.9446 -0.9446 -0.8889 -0.8889 -0.8224 -0.8224 -0.8034 -0.8034 -0.7852 -0.7852 -0.7712 -0.7712 -0.7157 -0.7157 -0.6628 -0.6628 -0.6416 -0.6416 -0.6177 -0.6177 -0.5610 -0.5610 -0.4646 -0.4646 -0.4254 -0.4254 -0.4095 -0.4095 -0.3519 -0.3519 -0.3050 -0.3050 -0.1892 -0.1892 0.0377 0.0377 0.0710 0.0710 0.1611 0.1611 0.2202 0.2202 0.2524 0.2524 0.3784 0.3784 4.4690 4.4690 4.7418 4.7418 4.7905 4.7905 4.9086 4.9086 4.9374 4.9374 5.0266 5.0266 5.0637 5.0637 5.1297 5.1297 5.4347 5.4347 5.4894 5.4894 5.5359 5.5359 5.6034 5.6034 7.4558 7.4558 7.8837 7.8837 8.2389 8.2389 8.7261 8.7261 9.4453 9.4453 9.5881 9.5881 10.3503 10.3503 10.7457 10.7457 11.2340 11.2340 11.6776 11.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9174 0.9174 0.2375 0.2375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2253-0.3336 ( 14158 PWs) bands (ev): -59.7355 -59.7355 -59.7354 -59.7354 -59.2444 -59.2444 -59.2443 -59.2443 -36.4287 -36.4287 -36.4260 -36.4260 -35.2039 -35.2039 -35.2036 -35.2036 -34.0763 -34.0763 -34.0742 -34.0742 -33.1140 -33.1140 -33.1137 -33.1137 -32.9205 -32.9205 -32.9193 -32.9193 -32.4204 -32.4204 -32.4198 -32.4198 -22.4767 -22.4767 -22.2652 -22.2652 -20.4028 -20.4028 -20.3484 -20.3484 -20.3314 -20.3314 -20.2760 -20.2760 -20.2555 -20.2555 -20.2440 -20.2440 -19.9292 -19.9292 -19.8708 -19.8708 -19.7472 -19.7472 -19.7301 -19.7301 -19.7162 -19.7162 -19.5862 -19.5862 -19.3299 -19.3299 -19.3225 -19.3225 -19.0045 -19.0045 -18.9634 -18.9634 -18.9389 -18.9389 -18.8866 -18.8866 -5.8108 -5.8108 -5.3511 -5.3511 -5.1591 -5.1591 -5.0238 -5.0238 -4.9850 -4.9850 -4.7960 -4.7960 -4.1809 -4.1809 -4.1389 -4.1389 -3.8229 -3.8229 -3.6292 -3.6292 -3.3548 -3.3548 -3.2712 -3.2712 -3.0208 -3.0208 -2.9295 -2.9295 -2.8498 -2.8498 -2.7809 -2.7809 -2.7211 -2.7211 -2.6340 -2.6340 -2.4611 -2.4611 -2.4061 -2.4061 -2.3540 -2.3540 -2.2007 -2.2007 -2.1512 -2.1512 -2.0240 -2.0240 -1.9689 -1.9689 -1.8305 -1.8305 -1.8208 -1.8208 -1.7463 -1.7463 -1.4978 -1.4978 -1.4489 -1.4489 -1.3333 -1.3333 -1.2016 -1.2016 -1.1258 -1.1258 -1.0899 -1.0899 -1.0476 -1.0476 -0.9732 -0.9732 -0.9624 -0.9624 -0.9352 -0.9352 -0.8756 -0.8756 -0.8262 -0.8262 -0.8045 -0.8045 -0.7818 -0.7818 -0.7260 -0.7260 -0.7090 -0.7090 -0.6967 -0.6967 -0.6509 -0.6509 -0.5645 -0.5645 -0.4753 -0.4753 -0.4312 -0.4312 -0.4002 -0.4002 -0.3834 -0.3834 -0.3553 -0.3553 -0.2869 -0.2869 -0.2130 -0.2130 0.0172 0.0172 0.0427 0.0427 0.1343 0.1343 0.2185 0.2185 0.2358 0.2358 0.3933 0.3933 4.4331 4.4331 4.7712 4.7712 4.8054 4.8054 4.9201 4.9201 4.9428 4.9428 5.0382 5.0382 5.0835 5.0835 5.1235 5.1235 5.4383 5.4383 5.4666 5.4666 5.5799 5.5799 5.6321 5.6321 7.4992 7.4992 7.8997 7.8997 8.2568 8.2568 8.8425 8.8425 9.4613 9.4613 9.5477 9.5477 9.8293 9.8293 10.6779 10.6779 11.0598 11.0598 11.3332 11.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5622 0.5622 0.0938 0.0938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.7746 ev ! total energy = -1533.03896873 Ry Harris-Foulkes estimate = -1533.03896873 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1035.20808196 Ry hartree contribution = 597.68450526 Ry xc contribution = -269.38349547 Ry ewald contribution = -826.13001357 Ry smearing contrib. (-TS) = -0.00188299 Ry convergence has been achieved in 18 iterations Writing output data file MoF5.save init_run : 19.89s CPU 12.62s WALL ( 1 calls) electrons : 901.19s CPU 624.42s WALL ( 1 calls) Called by init_run: wfcinit : 18.10s CPU 11.38s WALL ( 1 calls) potinit : 0.25s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 698.18s CPU 518.21s WALL ( 18 calls) sum_band : 194.17s CPU 100.88s WALL ( 18 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 19 calls) v_h : 0.04s CPU 0.02s WALL ( 19 calls) v_xc : 0.47s CPU 0.24s WALL ( 19 calls) newd : 7.84s CPU 4.82s WALL ( 19 calls) mix_rho : 0.44s CPU 0.23s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.52s CPU 1.36s WALL ( 851 calls) cegterg : 670.23s CPU 503.40s WALL ( 414 calls) Called by sum_band: sum_band:bec : 12.06s CPU 6.14s WALL ( 414 calls) addusdens : 4.66s CPU 3.16s WALL ( 18 calls) Called by *egterg: h_psi : 467.52s CPU 301.71s WALL ( 1330 calls) s_psi : 35.53s CPU 35.37s WALL ( 1330 calls) g_psi : 0.60s CPU 0.68s WALL ( 893 calls) cdiaghg : 96.47s CPU 97.79s WALL ( 1307 calls) cegterg:over : 26.26s CPU 26.19s WALL ( 893 calls) cegterg:upda : 17.19s CPU 17.19s WALL ( 893 calls) cegterg:last : 10.90s CPU 10.85s WALL ( 414 calls) cdiaghg:chol : 6.25s CPU 6.46s WALL ( 1307 calls) cdiaghg:inve : 4.82s CPU 4.83s WALL ( 1307 calls) cdiaghg:para : 9.16s CPU 9.31s WALL ( 2614 calls) Called by h_psi: h_psi:vloc : 398.08s CPU 235.87s WALL ( 1330 calls) h_psi:vnl : 66.24s CPU 63.52s WALL ( 1330 calls) add_vuspsi : 30.39s CPU 30.04s WALL ( 1330 calls) General routines calbec : 74.50s CPU 53.18s WALL ( 1744 calls) fft : 1.39s CPU 0.70s WALL ( 573 calls) ffts : 0.28s CPU 0.15s WALL ( 148 calls) fftw : 492.09s CPU 279.30s WALL ( 1050732 calls) interpolate : 0.57s CPU 0.29s WALL ( 148 calls) Parallel routines fft_scatter : 171.02s CPU 110.39s WALL ( 1051453 calls) PWSCF : 15m33.68s CPU 10m57.20s WALL This run was terminated on: 0:44:35 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=