Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26: 2 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 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 125 72 20 7636 3317 486 Max 126 73 21 7642 3351 489 Sum 4521 2609 729 274999 119873 17535 bravais-lattice index = 14 lattice parameter (alat) = 10.7522 a.u. unit-cell volume = 2754.1484 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 10.752163 celldm(2)= 1.506995 celldm(3)= 1.529122 celldm(4)= 0.274832 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 1.506995 0.000000 ) a(3) = ( 0.000000 0.420252 1.470239 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.663572 -0.189675 ) b(3) = ( 0.000000 0.000000 0.680161 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2101258 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7351196 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2101258 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7351196 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2267205), wk = 0.0555556 k( 3) = ( 0.0000000 0.2211907 -0.0632249), wk = 0.0555556 k( 4) = ( 0.0000000 0.2211907 0.1634955), wk = 0.0555556 k( 5) = ( 0.0000000 0.2211907 -0.2899454), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2267205), wk = 0.1111111 k( 8) = ( 0.2500000 0.2211907 -0.0632249), wk = 0.1111111 k( 9) = ( 0.2500000 0.2211907 0.1634955), wk = 0.1111111 k( 10) = ( 0.2500000 0.2211907 -0.2899454), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2267205), wk = 0.0555556 k( 13) = ( -0.5000000 0.2211907 -0.0632249), wk = 0.0555556 k( 14) = ( -0.5000000 0.2211907 0.1634955), wk = 0.0555556 k( 15) = ( -0.5000000 0.2211907 -0.2899454), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 274999 G-vectors FFT dimensions: ( 64, 96, 96) Smooth grid: 119873 G-vectors FFT dimensions: ( 48, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.00 Mb ( 852, 154) NL pseudopotentials 3.22 Mb ( 426, 496) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 7637) G-vector shells 0.06 Mb ( 7306) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.01 Mb ( 852, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 127.99945, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 27.4 secs total energy = -554.30560139 Ry Harris-Foulkes estimate = -555.96963411 Ry estimated scf accuracy < 2.39713274 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 5.1 total cpu time spent up to now is 51.1 secs total energy = -554.38915702 Ry Harris-Foulkes estimate = -556.30881524 Ry estimated scf accuracy < 4.19836149 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 4.7 total cpu time spent up to now is 70.9 secs total energy = -555.28172369 Ry Harris-Foulkes estimate = -555.34433862 Ry estimated scf accuracy < 0.13698832 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.3 total cpu time spent up to now is 88.5 secs total energy = -555.30809949 Ry Harris-Foulkes estimate = -555.32024173 Ry estimated scf accuracy < 0.02301397 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 3.9 total cpu time spent up to now is 106.9 secs total energy = -555.31323453 Ry Harris-Foulkes estimate = -555.31652225 Ry estimated scf accuracy < 0.00725614 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 3.3 total cpu time spent up to now is 121.7 secs total energy = -555.31478745 Ry Harris-Foulkes estimate = -555.31501217 Ry estimated scf accuracy < 0.00048530 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 3.3 total cpu time spent up to now is 139.1 secs total energy = -555.31496035 Ry Harris-Foulkes estimate = -555.31497121 Ry estimated scf accuracy < 0.00002885 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.1 total cpu time spent up to now is 155.1 secs total energy = -555.31496546 Ry Harris-Foulkes estimate = -555.31496682 Ry estimated scf accuracy < 0.00000327 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 171.6 secs total energy = -555.31496618 Ry Harris-Foulkes estimate = -555.31496680 Ry estimated scf accuracy < 0.00000155 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.1 total cpu time spent up to now is 186.3 secs total energy = -555.31496646 Ry Harris-Foulkes estimate = -555.31496653 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.6 total cpu time spent up to now is 199.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15009 PWs) bands (ev): -19.3339 -19.3339 -19.2016 -19.2016 -19.1786 -19.1786 -19.0722 -19.0722 -15.4566 -15.4566 -15.4318 -15.4318 -15.2305 -15.2305 -15.1899 -15.1899 -14.0890 -14.0890 -14.0028 -14.0028 -13.9984 -13.9984 -13.9917 -13.9917 -12.5241 -12.5241 -12.4957 -12.4957 -10.5285 -10.5285 -10.4859 -10.4859 -9.6314 -9.6314 -9.3786 -9.3786 -7.4076 -7.4076 -7.3593 -7.3593 -7.2591 -7.2591 -7.2221 -7.2221 -5.9496 -5.9496 -5.9145 -5.9145 -4.9534 -4.9534 -4.8133 -4.8133 -4.5136 -4.5136 -4.3075 -4.3075 -4.0559 -4.0559 -3.8591 -3.8591 -3.7078 -3.7078 -3.6543 -3.6543 -3.6071 -3.6071 -3.4482 -3.4482 -3.0239 -3.0239 -2.9661 -2.9661 -2.9332 -2.9332 -2.8806 -2.8806 -2.8396 -2.8396 -2.6735 -2.6735 -2.1847 -2.1847 -1.9256 -1.9256 -1.2161 -1.2161 -1.1512 -1.1512 -1.1457 -1.1457 -1.0689 -1.0689 -1.0655 -1.0655 -0.6254 -0.6254 -0.5198 -0.5198 -0.4080 -0.4080 -0.2002 -0.2002 -0.1286 -0.1286 0.0932 0.0932 0.1645 0.1645 0.3336 0.3336 0.3597 0.3597 0.8483 0.8483 0.9131 0.9131 0.9578 0.9578 1.0841 1.0841 1.0972 1.0972 1.3073 1.3073 1.6018 1.6018 1.7980 1.7980 3.2702 3.2702 3.9044 3.9044 5.7528 5.7528 5.8852 5.8852 5.9469 5.9469 6.3080 6.3080 6.4252 6.4252 6.6600 6.6600 7.3244 7.3244 7.4204 7.4204 7.8216 7.8216 7.9447 7.9447 8.4370 8.4370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2267 ( 14982 PWs) bands (ev): -19.3133 -19.3133 -19.2596 -19.2596 -19.1270 -19.1270 -19.0863 -19.0863 -15.4508 -15.4508 -15.4384 -15.4384 -15.2199 -15.2199 -15.1997 -15.1997 -14.0668 -14.0668 -14.0234 -14.0234 -13.9997 -13.9997 -13.9924 -13.9924 -12.5178 -12.5178 -12.5035 -12.5035 -10.5175 -10.5175 -10.4962 -10.4962 -9.5699 -9.5699 -9.4437 -9.4437 -7.3712 -7.3712 -7.3211 -7.3211 -7.2966 -7.2966 -7.2523 -7.2523 -5.9422 -5.9422 -5.9248 -5.9248 -4.9628 -4.9628 -4.9066 -4.9066 -4.4095 -4.4095 -4.3042 -4.3042 -3.9355 -3.9355 -3.8489 -3.8489 -3.8332 -3.8332 -3.7194 -3.7194 -3.5221 -3.5221 -3.4756 -3.4756 -3.0171 -3.0171 -2.9655 -2.9655 -2.9587 -2.9587 -2.8646 -2.8646 -2.7721 -2.7721 -2.7021 -2.7021 -2.1588 -2.1588 -2.0434 -2.0434 -1.1913 -1.1913 -1.1788 -1.1788 -1.0727 -1.0727 -1.0506 -1.0506 -0.9823 -0.9823 -0.7598 -0.7598 -0.4808 -0.4808 -0.4310 -0.4310 -0.1710 -0.1710 -0.1188 -0.1188 0.1138 0.1138 0.1438 0.1438 0.3101 0.3101 0.3230 0.3230 0.9060 0.9060 0.9321 0.9321 0.9569 0.9569 1.1070 1.1070 1.1151 1.1151 1.1441 1.1441 1.6355 1.6355 1.7384 1.7384 3.4631 3.4631 3.7749 3.7749 5.7894 5.7894 5.8558 5.8558 6.0670 6.0670 6.2810 6.2810 6.4338 6.4338 6.6295 6.6295 7.3561 7.3561 7.4038 7.4038 7.8051 7.8051 7.8757 7.8757 8.7204 8.7210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2212-0.0632 ( 14994 PWs) bands (ev): -19.3336 -19.3336 -19.2016 -19.2016 -19.1786 -19.1786 -19.0721 -19.0721 -15.4347 -15.4347 -15.4222 -15.4222 -15.2797 -15.2797 -15.1854 -15.1854 -14.0837 -14.0837 -14.0431 -14.0431 -14.0082 -14.0082 -13.9474 -13.9474 -12.5034 -12.5034 -12.4484 -12.4484 -10.5960 -10.5960 -10.5171 -10.5171 -9.6047 -9.6047 -9.3818 -9.3818 -7.3996 -7.3996 -7.3598 -7.3598 -7.3474 -7.3474 -7.1752 -7.1752 -5.9690 -5.9690 -5.9195 -5.9195 -4.8369 -4.8369 -4.7348 -4.7348 -4.5203 -4.5203 -4.1513 -4.1513 -4.0447 -4.0447 -4.0390 -4.0390 -3.8759 -3.8759 -3.6175 -3.6175 -3.4808 -3.4808 -3.4376 -3.4376 -2.9968 -2.9968 -2.9601 -2.9601 -2.9357 -2.9357 -2.9176 -2.9176 -2.8806 -2.8806 -2.6945 -2.6945 -2.1800 -2.1800 -1.8623 -1.8623 -1.2453 -1.2453 -1.2334 -1.2334 -1.1323 -1.1323 -0.9609 -0.9609 -0.9090 -0.9090 -0.7250 -0.7250 -0.4703 -0.4703 -0.4099 -0.4099 -0.3185 -0.3185 -0.2265 -0.2265 0.0709 0.0709 0.1332 0.1332 0.2424 0.2424 0.3898 0.3898 0.7250 0.7250 0.9084 0.9084 0.9530 0.9530 1.0822 1.0822 1.0984 1.0984 1.2834 1.2834 1.7410 1.7410 1.8281 1.8281 3.3007 3.3007 3.8522 3.8522 5.7644 5.7644 5.9398 5.9398 6.2867 6.2867 6.4074 6.4074 6.5057 6.5057 6.6977 6.6977 7.0897 7.0897 7.1592 7.1592 7.8321 7.8321 7.9009 7.9009 8.2754 8.2754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2212 0.1635 ( 15005 PWs) bands (ev): -19.3132 -19.3132 -19.2595 -19.2595 -19.1270 -19.1270 -19.0863 -19.0863 -15.4352 -15.4352 -15.4199 -15.4199 -15.2429 -15.2429 -15.2266 -15.2266 -14.0822 -14.0822 -14.0448 -14.0448 -13.9825 -13.9825 -13.9703 -13.9703 -12.4838 -12.4838 -12.4684 -12.4684 -10.5686 -10.5686 -10.5459 -10.5459 -9.5580 -9.5580 -9.4316 -9.4316 -7.4096 -7.4096 -7.3367 -7.3367 -7.3011 -7.3011 -7.2309 -7.2309 -5.9536 -5.9536 -5.9338 -5.9338 -4.8630 -4.8630 -4.7706 -4.7706 -4.3333 -4.3333 -4.2298 -4.2298 -4.0388 -4.0388 -3.9812 -3.9812 -3.9521 -3.9521 -3.7407 -3.7407 -3.5059 -3.5059 -3.4201 -3.4201 -2.9810 -2.9810 -2.9639 -2.9639 -2.9410 -2.9410 -2.9076 -2.9076 -2.7605 -2.7605 -2.6649 -2.6649 -2.1228 -2.1228 -1.9934 -1.9934 -1.2216 -1.2216 -1.1893 -1.1893 -1.1144 -1.1144 -1.0651 -1.0651 -0.9069 -0.9069 -0.7447 -0.7447 -0.4756 -0.4756 -0.3656 -0.3656 -0.2732 -0.2732 -0.2668 -0.2668 0.0579 0.0579 0.0860 0.0860 0.3133 0.3133 0.3316 0.3316 0.8408 0.8408 0.9274 0.9274 0.9538 0.9538 1.0877 1.0877 1.1300 1.1300 1.1489 1.1489 1.7062 1.7062 1.7948 1.7948 3.4446 3.4446 3.7598 3.7598 5.8233 5.8233 5.8873 5.8873 6.3030 6.3030 6.4367 6.4367 6.5678 6.5678 6.6416 6.6416 7.0508 7.0508 7.1741 7.1741 7.8404 7.8404 7.8642 7.8642 8.5860 8.5860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2212-0.2899 ( 14984 PWs) bands (ev): -19.3131 -19.3131 -19.2596 -19.2596 -19.1271 -19.1271 -19.0862 -19.0862 -15.4408 -15.4408 -15.4122 -15.4122 -15.2745 -15.2745 -15.1958 -15.1958 -14.0612 -14.0612 -14.0598 -14.0598 -14.0053 -14.0053 -13.9551 -13.9551 -12.5111 -12.5111 -12.4406 -12.4406 -10.6079 -10.6079 -10.5063 -10.5063 -9.5428 -9.5428 -9.4468 -9.4468 -7.3848 -7.3848 -7.3626 -7.3626 -7.3214 -7.3214 -7.2079 -7.2079 -5.9597 -5.9597 -5.9300 -5.9300 -4.9221 -4.9221 -4.7196 -4.7196 -4.4196 -4.4196 -4.1407 -4.1407 -4.1002 -4.1002 -3.9568 -3.9568 -3.8236 -3.8236 -3.7524 -3.7524 -3.4836 -3.4836 -3.4785 -3.4785 -2.9799 -2.9799 -2.9667 -2.9667 -2.9462 -2.9462 -2.9294 -2.9294 -2.7485 -2.7485 -2.7088 -2.7088 -2.1541 -2.1541 -1.9584 -1.9584 -1.2350 -1.2350 -1.1866 -1.1866 -1.1301 -1.1301 -0.9176 -0.9176 -0.8934 -0.8934 -0.8455 -0.8455 -0.4587 -0.4587 -0.4075 -0.4075 -0.3000 -0.3000 -0.2241 -0.2241 0.0802 0.0802 0.0975 0.0975 0.2425 0.2425 0.3737 0.3737 0.8143 0.8143 0.9312 0.9312 0.9500 0.9500 1.0851 1.0851 1.1286 1.1286 1.1414 1.1414 1.7525 1.7525 1.7666 1.7666 3.4936 3.4936 3.7190 3.7190 5.7326 5.7326 5.9722 5.9722 6.3623 6.3623 6.3686 6.3686 6.6133 6.6133 6.6356 6.6356 7.0885 7.0885 7.1406 7.1406 7.8262 7.8262 7.9136 7.9136 8.5319 8.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14975 PWs) bands (ev): -19.2975 -19.2975 -19.1981 -19.1981 -19.1801 -19.1801 -19.1107 -19.1107 -15.4453 -15.4453 -15.4278 -15.4278 -15.2093 -15.2093 -15.1804 -15.1804 -14.0988 -14.0988 -14.0307 -14.0307 -14.0265 -14.0265 -14.0233 -14.0233 -12.5110 -12.5110 -12.4902 -12.4902 -10.5080 -10.5080 -10.4788 -10.4788 -9.5781 -9.5781 -9.3947 -9.3947 -7.4071 -7.4071 -7.3410 -7.3410 -7.3037 -7.3037 -7.2486 -7.2486 -5.9246 -5.9246 -5.8956 -5.8956 -5.0163 -5.0163 -4.7765 -4.7765 -4.3742 -4.3742 -4.3323 -4.3323 -4.1678 -4.1678 -4.0476 -4.0476 -3.8590 -3.8590 -3.7391 -3.7391 -3.4983 -3.4983 -3.2916 -3.2916 -3.1296 -3.1296 -2.9720 -2.9720 -2.9274 -2.9274 -2.9076 -2.9076 -2.6177 -2.6177 -2.4304 -2.4304 -2.2899 -2.2899 -2.0888 -2.0888 -1.4447 -1.4447 -1.3300 -1.3300 -0.8901 -0.8901 -0.8438 -0.8438 -0.8237 -0.8237 -0.5419 -0.5419 -0.4632 -0.4632 -0.3564 -0.3564 -0.1735 -0.1735 -0.0898 -0.0898 0.0880 0.0880 0.1149 0.1149 0.2880 0.2880 0.3600 0.3600 0.8213 0.8213 0.9213 0.9213 0.9956 0.9956 1.0839 1.0839 1.1218 1.1218 1.1463 1.1463 1.4942 1.4942 1.6449 1.6449 3.2378 3.2378 3.6358 3.6358 5.8474 5.8474 5.9421 5.9421 6.1659 6.1659 6.4486 6.4486 6.5235 6.5235 6.8030 6.8030 7.2515 7.2515 7.3553 7.3553 7.5843 7.5843 7.7351 7.7351 8.8317 8.8317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2267 ( 14969 PWs) bands (ev): -19.2814 -19.2814 -19.2403 -19.2403 -19.1455 -19.1455 -19.1193 -19.1193 -15.4410 -15.4410 -15.4322 -15.4322 -15.2021 -15.2021 -15.1877 -15.1877 -14.0830 -14.0830 -14.0508 -14.0508 -14.0247 -14.0247 -14.0209 -14.0209 -12.5061 -12.5061 -12.4956 -12.4956 -10.5008 -10.5008 -10.4863 -10.4863 -9.5335 -9.5335 -9.4419 -9.4419 -7.3839 -7.3839 -7.3415 -7.3415 -7.3034 -7.3034 -7.2666 -7.2666 -5.9173 -5.9173 -5.9027 -5.9027 -4.9710 -4.9710 -4.8541 -4.8541 -4.3934 -4.3934 -4.3249 -4.3249 -4.0762 -4.0762 -4.0281 -4.0281 -3.8271 -3.8271 -3.7636 -3.7636 -3.5418 -3.5418 -3.4142 -3.4142 -3.0551 -3.0551 -3.0134 -3.0134 -2.9183 -2.9183 -2.8994 -2.8994 -2.5367 -2.5367 -2.4551 -2.4551 -2.2691 -2.2691 -2.1737 -2.1737 -1.3980 -1.3980 -1.3293 -1.3293 -0.8646 -0.8646 -0.8440 -0.8440 -0.7687 -0.7687 -0.6210 -0.6210 -0.4358 -0.4358 -0.3963 -0.3963 -0.1391 -0.1391 -0.0908 -0.0908 0.1043 0.1043 0.1272 0.1272 0.2947 0.2947 0.3365 0.3365 0.8625 0.8625 0.9263 0.9263 0.9593 0.9593 1.0288 1.0288 1.0944 1.0944 1.1258 1.1258 1.5409 1.5409 1.6155 1.6155 3.3479 3.3479 3.5464 3.5464 5.8620 5.8620 5.9137 5.9137 6.2384 6.2384 6.3843 6.3843 6.5836 6.5836 6.7611 6.7611 7.3027 7.3027 7.3576 7.3576 7.6174 7.6174 7.7064 7.7064 8.8841 8.8842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2212-0.0632 ( 14974 PWs) bands (ev): -19.2973 -19.2973 -19.1981 -19.1981 -19.1801 -19.1801 -19.1106 -19.1106 -15.4262 -15.4262 -15.4161 -15.4161 -15.2515 -15.2515 -15.1827 -15.1827 -14.1027 -14.1027 -14.0768 -14.0768 -14.0209 -14.0209 -13.9781 -13.9781 -12.4876 -12.4876 -12.4500 -12.4500 -10.5676 -10.5676 -10.5096 -10.5096 -9.5529 -9.5529 -9.3900 -9.3900 -7.4230 -7.4230 -7.3872 -7.3872 -7.3394 -7.3394 -7.2152 -7.2152 -5.9408 -5.9408 -5.9031 -5.9031 -4.8684 -4.8684 -4.7741 -4.7741 -4.3461 -4.3461 -4.2616 -4.2616 -4.1398 -4.1398 -3.9765 -3.9765 -3.8883 -3.8883 -3.8489 -3.8489 -3.4821 -3.4821 -3.2700 -3.2700 -3.1022 -3.1022 -3.0501 -3.0501 -2.9721 -2.9721 -2.9460 -2.9460 -2.5862 -2.5862 -2.4260 -2.4260 -2.2837 -2.2837 -2.0377 -2.0377 -1.4580 -1.4580 -1.3394 -1.3394 -0.9037 -0.9037 -0.7914 -0.7914 -0.7034 -0.7034 -0.5787 -0.5787 -0.4813 -0.4813 -0.3261 -0.3261 -0.3003 -0.3003 -0.1891 -0.1891 0.0551 0.0551 0.1167 0.1167 0.2631 0.2631 0.3133 0.3133 0.6994 0.6994 0.9210 0.9210 0.9861 0.9861 1.0658 1.0658 1.1341 1.1341 1.1380 1.1380 1.6181 1.6181 1.6538 1.6538 3.2611 3.2611 3.5944 3.5944 5.8887 5.8887 6.0008 6.0008 6.3909 6.3909 6.4696 6.4696 6.6406 6.6406 6.8245 6.8245 7.0497 7.0497 7.2579 7.2579 7.7616 7.7616 8.0396 8.0396 8.4944 8.4944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2212 0.1635 ( 15007 PWs) bands (ev): -19.2813 -19.2813 -19.2402 -19.2402 -19.1455 -19.1455 -19.1193 -19.1193 -15.4262 -15.4262 -15.4155 -15.4155 -15.2240 -15.2240 -15.2119 -15.2119 -14.1032 -14.1032 -14.0770 -14.0770 -14.0033 -14.0033 -13.9944 -13.9944 -12.4746 -12.4746 -12.4629 -12.4629 -10.5469 -10.5469 -10.5301 -10.5301 -9.5186 -9.5186 -9.4267 -9.4267 -7.4309 -7.4309 -7.3781 -7.3781 -7.3009 -7.3009 -7.2536 -7.2536 -5.9299 -5.9299 -5.9137 -5.9137 -4.8895 -4.8895 -4.7442 -4.7442 -4.3332 -4.3332 -4.2646 -4.2646 -4.0648 -4.0648 -3.9873 -3.9873 -3.9429 -3.9429 -3.8466 -3.8466 -3.5334 -3.5334 -3.3651 -3.3651 -3.0693 -3.0693 -3.0420 -3.0420 -2.9602 -2.9602 -2.9140 -2.9140 -2.5445 -2.5445 -2.4541 -2.4541 -2.2021 -2.2021 -2.0796 -2.0796 -1.4209 -1.4209 -1.3736 -1.3736 -0.8830 -0.8830 -0.8508 -0.8508 -0.7022 -0.7022 -0.6316 -0.6316 -0.4373 -0.4373 -0.3364 -0.3364 -0.2531 -0.2531 -0.2091 -0.2091 0.0457 0.0457 0.0858 0.0858 0.2895 0.2895 0.3234 0.3234 0.8240 0.8240 0.9194 0.9194 0.9589 0.9589 0.9957 0.9957 1.0846 1.0846 1.1387 1.1387 1.6064 1.6064 1.6707 1.6707 3.3305 3.3305 3.5316 3.5316 5.9240 5.9240 5.9839 5.9839 6.3857 6.3857 6.5380 6.5380 6.6977 6.6977 6.7278 6.7278 7.0133 7.0133 7.2616 7.2616 7.7380 7.7380 8.0467 8.0467 8.5629 8.5629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2212-0.2899 ( 14977 PWs) bands (ev): -19.2812 -19.2812 -19.2403 -19.2403 -19.1455 -19.1455 -19.1193 -19.1193 -15.4306 -15.4306 -15.4098 -15.4098 -15.2470 -15.2470 -15.1897 -15.1897 -14.0889 -14.0889 -14.0878 -14.0878 -14.0183 -14.0183 -13.9833 -13.9833 -12.4931 -12.4931 -12.4442 -12.4442 -10.5754 -10.5754 -10.5019 -10.5019 -9.5084 -9.5084 -9.4374 -9.4374 -7.4137 -7.4137 -7.3935 -7.3935 -7.3162 -7.3162 -7.2378 -7.2378 -5.9323 -5.9323 -5.9107 -5.9107 -4.8864 -4.8864 -4.7614 -4.7614 -4.3883 -4.3883 -4.1959 -4.1959 -4.0651 -4.0651 -3.9992 -3.9992 -3.9293 -3.9293 -3.8265 -3.8265 -3.5259 -3.5259 -3.3876 -3.3876 -3.0701 -3.0701 -3.0403 -3.0403 -2.9615 -2.9615 -2.9159 -2.9159 -2.5338 -2.5338 -2.4577 -2.4577 -2.2358 -2.2358 -2.0929 -2.0929 -1.4237 -1.4237 -1.3445 -1.3445 -0.8928 -0.8928 -0.7682 -0.7682 -0.7184 -0.7184 -0.6678 -0.6678 -0.3996 -0.3996 -0.3797 -0.3797 -0.2723 -0.2723 -0.1920 -0.1920 0.0598 0.0598 0.1049 0.1049 0.2640 0.2640 0.3289 0.3289 0.7767 0.7767 0.9257 0.9257 0.9477 0.9477 1.0295 1.0295 1.0778 1.0778 1.1453 1.1453 1.6065 1.6065 1.6642 1.6642 3.3688 3.3688 3.5016 3.5016 5.8565 5.8565 6.0237 6.0237 6.3853 6.3853 6.5548 6.5548 6.6702 6.6702 6.7629 6.7629 7.0357 7.0357 7.2672 7.2672 7.7721 7.7721 8.0471 8.0471 8.4721 8.4722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 14968 PWs) bands (ev): -19.2126 -19.2126 -19.2126 -19.2126 -19.1807 -19.1807 -19.1807 -19.1807 -15.4287 -15.4287 -15.4287 -15.4287 -15.1790 -15.1790 -15.1790 -15.1790 -14.0896 -14.0896 -14.0896 -14.0896 -14.0491 -14.0491 -14.0491 -14.0491 -12.4918 -12.4918 -12.4918 -12.4918 -10.4796 -10.4796 -10.4796 -10.4796 -9.4673 -9.4673 -9.4673 -9.4673 -7.3776 -7.3776 -7.3776 -7.3776 -7.2999 -7.2999 -7.2999 -7.2999 -5.8884 -5.8884 -5.8884 -5.8884 -4.9145 -4.9145 -4.9145 -4.9145 -4.3695 -4.3695 -4.3695 -4.3695 -4.1434 -4.1434 -4.1434 -4.1434 -3.7915 -3.7915 -3.7915 -3.7915 -3.4710 -3.4710 -3.4710 -3.4710 -3.0237 -3.0237 -3.0237 -3.0237 -2.9518 -2.9518 -2.9518 -2.9518 -2.2976 -2.2976 -2.2976 -2.2976 -2.2895 -2.2895 -2.2895 -2.2895 -1.5184 -1.5184 -1.5184 -1.5184 -0.6976 -0.6976 -0.6976 -0.6976 -0.5054 -0.5054 -0.5054 -0.5054 -0.3995 -0.3995 -0.3995 -0.3995 -0.0809 -0.0809 -0.0809 -0.0809 0.0827 0.0827 0.0827 0.0827 0.3131 0.3131 0.3131 0.3131 0.8572 0.8572 0.8572 0.8572 0.9591 0.9591 0.9591 0.9591 1.1285 1.1285 1.1285 1.1285 1.4300 1.4300 1.4300 1.4300 3.3057 3.3057 3.3057 3.3057 5.9749 5.9749 5.9749 5.9749 6.4790 6.4790 6.4790 6.4790 6.7909 6.7909 6.7909 6.7909 7.1494 7.1494 7.1494 7.1494 7.5756 7.5756 7.5756 7.5756 9.1866 9.1866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2267 ( 15030 PWs) bands (ev): -19.2104 -19.2104 -19.2104 -19.2104 -19.1830 -19.1830 -19.1829 -19.1829 -15.4284 -15.4284 -15.4284 -15.4284 -15.1794 -15.1794 -15.1794 -15.1794 -14.0892 -14.0892 -14.0892 -14.0892 -14.0493 -14.0493 -14.0493 -14.0493 -12.4916 -12.4916 -12.4916 -12.4916 -10.4803 -10.4803 -10.4802 -10.4802 -9.4683 -9.4683 -9.4682 -9.4682 -7.3849 -7.3849 -7.3830 -7.3830 -7.2922 -7.2922 -7.2903 -7.2903 -5.8867 -5.8867 -5.8864 -5.8864 -4.8497 -4.8497 -4.8493 -4.8493 -4.4236 -4.4236 -4.4232 -4.4232 -4.2188 -4.2188 -4.2181 -4.2181 -3.7757 -3.7757 -3.7749 -3.7749 -3.4071 -3.4071 -3.4060 -3.4060 -3.0747 -3.0747 -3.0724 -3.0724 -2.9458 -2.9458 -2.9417 -2.9417 -2.3077 -2.3077 -2.3049 -2.3049 -2.2680 -2.2680 -2.2630 -2.2630 -1.4903 -1.4903 -1.4899 -1.4899 -0.7134 -0.7134 -0.7127 -0.7127 -0.6344 -0.6344 -0.6313 -0.6313 -0.2519 -0.2519 -0.2506 -0.2506 -0.0563 -0.0563 -0.0553 -0.0553 0.0717 0.0717 0.0728 0.0728 0.2977 0.2977 0.2991 0.2991 0.8349 0.8349 0.8360 0.8360 0.9678 0.9678 0.9680 0.9680 1.0763 1.0763 1.0772 1.0772 1.4702 1.4702 1.4709 1.4709 3.2939 3.2939 3.2942 3.2942 5.9504 5.9504 5.9507 5.9507 6.4852 6.4852 6.4872 6.4872 6.7929 6.7929 6.7936 6.7936 7.1921 7.1921 7.1922 7.1922 7.5899 7.5899 7.5918 7.5918 9.0799 9.0803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2212-0.0632 ( 14966 PWs) bands (ev): -19.2125 -19.2125 -19.2125 -19.2125 -19.1807 -19.1807 -19.1807 -19.1807 -15.4139 -15.4139 -15.4139 -15.4139 -15.2008 -15.2008 -15.2008 -15.2008 -14.1167 -14.1167 -14.1167 -14.1167 -14.0210 -14.0210 -14.0210 -14.0210 -12.4621 -12.4621 -12.4621 -12.4621 -10.5206 -10.5206 -10.5205 -10.5205 -9.4493 -9.4493 -9.4492 -9.4492 -7.4361 -7.4361 -7.4352 -7.4352 -7.2890 -7.2890 -7.2881 -7.2881 -5.9000 -5.9000 -5.8997 -5.8997 -4.8459 -4.8459 -4.8458 -4.8458 -4.2364 -4.2364 -4.2362 -4.2362 -4.1471 -4.1471 -4.1471 -4.1471 -3.8876 -3.8876 -3.8874 -3.8874 -3.4174 -3.4174 -3.4168 -3.4168 -3.0902 -3.0902 -3.0822 -3.0822 -2.9600 -2.9600 -2.9528 -2.9528 -2.3067 -2.3067 -2.3061 -2.3061 -2.2512 -2.2512 -2.2509 -2.2509 -1.5397 -1.5397 -1.5390 -1.5390 -0.6519 -0.6519 -0.6505 -0.6505 -0.5304 -0.5304 -0.5279 -0.5279 -0.3627 -0.3627 -0.3581 -0.3581 -0.1939 -0.1939 -0.1869 -0.1869 0.0969 0.0969 0.1020 0.1020 0.2596 0.2596 0.2619 0.2619 0.7918 0.7918 0.7933 0.7933 0.9451 0.9451 0.9457 0.9457 1.1246 1.1246 1.1254 1.1254 1.4840 1.4840 1.4844 1.4844 3.2995 3.2995 3.2998 3.2998 6.0285 6.0285 6.0288 6.0288 6.5010 6.5010 6.5026 6.5026 6.8204 6.8204 6.8210 6.8210 7.2357 7.2357 7.2366 7.2366 7.8556 7.8556 7.8572 7.8572 8.6847 8.6852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2212 0.1635 ( 14960 PWs) bands (ev): -19.2104 -19.2104 -19.2104 -19.2104 -19.1828 -19.1828 -19.1828 -19.1828 -15.4140 -15.4140 -15.4140 -15.4140 -15.2003 -15.2003 -15.2003 -15.2003 -14.1175 -14.1175 -14.1175 -14.1175 -14.0209 -14.0209 -14.0209 -14.0209 -12.4618 -12.4618 -12.4618 -12.4618 -10.5197 -10.5197 -10.5197 -10.5197 -9.4503 -9.4503 -9.4503 -9.4503 -7.4357 -7.4357 -7.4351 -7.4351 -7.2891 -7.2891 -7.2885 -7.2885 -5.8999 -5.8999 -5.8996 -5.8996 -4.7840 -4.7840 -4.7839 -4.7839 -4.4050 -4.4050 -4.4044 -4.4044 -4.0703 -4.0703 -4.0681 -4.0681 -3.8669 -3.8669 -3.8651 -3.8651 -3.3609 -3.3609 -3.3589 -3.3589 -3.1205 -3.1205 -3.1162 -3.1162 -3.0340 -3.0340 -3.0286 -3.0286 -2.2866 -2.2866 -2.2845 -2.2845 -2.1769 -2.1769 -2.1749 -2.1749 -1.5482 -1.5482 -1.5475 -1.5475 -0.7074 -0.7074 -0.7064 -0.7064 -0.6074 -0.6074 -0.6066 -0.6066 -0.2719 -0.2719 -0.2690 -0.2690 -0.1413 -0.1413 -0.1381 -0.1381 0.0592 0.0592 0.0616 0.0616 0.2518 0.2518 0.2542 0.2542 0.8103 0.8103 0.8127 0.8127 0.9618 0.9618 0.9622 0.9622 1.0547 1.0547 1.0555 1.0555 1.5373 1.5373 1.5379 1.5379 3.2784 3.2784 3.2788 3.2788 6.0398 6.0398 6.0401 6.0401 6.5179 6.5179 6.5198 6.5198 6.8115 6.8115 6.8118 6.8118 7.2282 7.2282 7.2294 7.2294 7.8605 7.8605 7.8610 7.8610 8.7232 8.7234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2212-0.2899 ( 15018 PWs) bands (ev): -19.2104 -19.2104 -19.2104 -19.2104 -19.1829 -19.1829 -19.1829 -19.1829 -15.4138 -15.4138 -15.4138 -15.4138 -15.2008 -15.2008 -15.2008 -15.2008 -14.1167 -14.1167 -14.1167 -14.1167 -14.0212 -14.0212 -14.0212 -14.0212 -12.4619 -12.4619 -12.4619 -12.4619 -10.5202 -10.5202 -10.5202 -10.5202 -9.4508 -9.4508 -9.4508 -9.4508 -7.4335 -7.4335 -7.4332 -7.4332 -7.2895 -7.2895 -7.2892 -7.2892 -5.8983 -5.8983 -5.8982 -5.8982 -4.7810 -4.7810 -4.7806 -4.7806 -4.3827 -4.3827 -4.3821 -4.3821 -4.0922 -4.0922 -4.0919 -4.0919 -3.9119 -3.9119 -3.9114 -3.9114 -3.3176 -3.3176 -3.3168 -3.3168 -3.0850 -3.0850 -3.0841 -3.0841 -3.0477 -3.0477 -3.0477 -3.0477 -2.2900 -2.2900 -2.2852 -2.2852 -2.2208 -2.2208 -2.2156 -2.2156 -1.5286 -1.5286 -1.5286 -1.5286 -0.6635 -0.6635 -0.6634 -0.6634 -0.6534 -0.6534 -0.6512 -0.6512 -0.2408 -0.2408 -0.2401 -0.2401 -0.1519 -0.1519 -0.1486 -0.1486 0.0636 0.0636 0.0660 0.0660 0.2476 0.2476 0.2488 0.2488 0.8052 0.8052 0.8065 0.8065 0.9499 0.9499 0.9501 0.9501 1.0739 1.0739 1.0740 1.0740 1.5210 1.5210 1.5213 1.5213 3.2833 3.2833 3.2833 3.2833 6.0126 6.0126 6.0126 6.0126 6.5401 6.5401 6.5402 6.5402 6.8092 6.8092 6.8092 6.8092 7.2434 7.2434 7.2436 7.2436 7.8665 7.8665 7.8678 7.8678 8.7078 8.7082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.5166 ev ! total energy = -555.31496649 Ry Harris-Foulkes estimate = -555.31496649 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -295.55924730 Ry hartree contribution = 198.97328418 Ry xc contribution = -171.12632777 Ry ewald contribution = -287.60267560 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file C3Cl2O.save init_run : 13.35s CPU 7.91s WALL ( 1 calls) electrons : 272.45s CPU 190.40s WALL ( 1 calls) Called by init_run: wfcinit : 10.64s CPU 6.06s WALL ( 1 calls) potinit : 0.40s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 217.52s CPU 160.95s WALL ( 11 calls) sum_band : 46.66s CPU 24.65s WALL ( 11 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.28s CPU 0.15s WALL ( 12 calls) newd : 8.04s CPU 4.69s WALL ( 12 calls) mix_rho : 0.26s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.45s CPU 0.77s WALL ( 345 calls) cegterg : 201.99s CPU 152.86s WALL ( 165 calls) Called by sum_band: sum_band:bec : 6.45s CPU 3.30s WALL ( 165 calls) addusdens : 3.79s CPU 2.49s WALL ( 11 calls) Called by *egterg: h_psi : 126.28s CPU 82.10s WALL ( 754 calls) s_psi : 19.61s CPU 15.35s WALL ( 754 calls) g_psi : 0.27s CPU 0.25s WALL ( 574 calls) cdiaghg : 32.80s CPU 32.52s WALL ( 739 calls) cegterg:over : 8.98s CPU 8.95s WALL ( 574 calls) cegterg:upda : 9.12s CPU 8.44s WALL ( 574 calls) cegterg:last : 2.71s CPU 2.74s WALL ( 165 calls) cdiaghg:chol : 2.04s CPU 2.06s WALL ( 739 calls) cdiaghg:inve : 1.57s CPU 1.61s WALL ( 739 calls) cdiaghg:para : 3.01s CPU 2.88s WALL ( 1478 calls) Called by h_psi: h_psi:vloc : 82.89s CPU 51.63s WALL ( 754 calls) h_psi:vnl : 42.42s CPU 29.77s WALL ( 754 calls) add_vuspsi : 21.48s CPU 15.21s WALL ( 754 calls) General routines calbec : 33.34s CPU 20.84s WALL ( 919 calls) fft : 0.74s CPU 0.42s WALL ( 356 calls) ffts : 0.12s CPU 0.07s WALL ( 92 calls) fftw : 93.59s CPU 56.05s WALL ( 339568 calls) interpolate : 0.27s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 39.32s CPU 26.34s WALL ( 340016 calls) PWSCF : 4m52.59s CPU 3m30.52s WALL This run was terminated on: 0:29:33 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=