Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 55 14 3288 3175 446 Max 57 56 15 3293 3195 455 Sum 4059 3965 1077 236929 229423 32469 bravais-lattice index = 14 lattice parameter (alat) = 12.2439 a.u. unit-cell volume = 2373.6047 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 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)= 12.243913 celldm(2)= 1.038724 celldm(3)= 1.244938 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.038724 0.000000 ) a(3) = ( 0.000000 0.000000 1.244938 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.962720 -0.000000 ) b(3) = ( 0.000000 0.000000 0.803253 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2677510), wk = 0.0416667 k( 3) = ( 0.0000000 0.2406799 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2406799 0.2677510), wk = 0.0416667 k( 5) = ( 0.0000000 -0.4813599 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4813599 0.2677510), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2677510), wk = 0.0833333 k( 9) = ( 0.2500000 0.2406799 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2406799 0.2677510), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4813599 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4813599 0.2677510), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2677510), wk = 0.0416667 k( 15) = ( -0.5000000 0.2406799 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2406799 0.2677510), wk = 0.0416667 k( 17) = ( -0.5000000 -0.4813599 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4813599 0.2677510), wk = 0.0416667 k( 19) = ( 0.0000000 0.2406799 -0.2677510), wk = 0.0416667 k( 20) = ( -0.2500000 0.2406799 -0.2677510), wk = 0.0833333 k( 21) = ( 0.5000000 0.2406799 -0.2677510), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 21) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0416667 Dense grid: 236929 G-vectors FFT dimensions: ( 72, 75, 90) Smooth grid: 229423 G-vectors FFT dimensions: ( 72, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 842, 124) NL pseudopotentials 2.67 Mb ( 421, 416) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3292) G-vector shells 0.01 Mb ( 1674) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.37 Mb ( 842, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.57 Mb ( 416, 2, 124) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 103.82175, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 129.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 32.7 secs total energy = -644.31422793 Ry Harris-Foulkes estimate = -647.80513439 Ry estimated scf accuracy < 4.51013069 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-03, avg # of iterations = 4.9 total cpu time spent up to now is 59.9 secs total energy = -644.94220119 Ry Harris-Foulkes estimate = -647.01182706 Ry estimated scf accuracy < 4.06902273 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 2.5 total cpu time spent up to now is 80.5 secs total energy = -646.05186627 Ry Harris-Foulkes estimate = -646.18358601 Ry estimated scf accuracy < 0.35478009 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 4.0 total cpu time spent up to now is 102.9 secs total energy = -646.09032331 Ry Harris-Foulkes estimate = -646.11074064 Ry estimated scf accuracy < 0.05205012 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 4.3 total cpu time spent up to now is 125.1 secs total energy = -646.09717718 Ry Harris-Foulkes estimate = -646.09920420 Ry estimated scf accuracy < 0.00627317 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 7.8 total cpu time spent up to now is 152.7 secs total energy = -646.09857455 Ry Harris-Foulkes estimate = -646.09874177 Ry estimated scf accuracy < 0.00059894 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-07, avg # of iterations = 2.6 total cpu time spent up to now is 172.7 secs total energy = -646.09867171 Ry Harris-Foulkes estimate = -646.09869132 Ry estimated scf accuracy < 0.00004423 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 194.2 secs total energy = -646.09868292 Ry Harris-Foulkes estimate = -646.09868414 Ry estimated scf accuracy < 0.00000345 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 219.3 secs total energy = -646.09868459 Ry Harris-Foulkes estimate = -646.09868458 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 3.3 total cpu time spent up to now is 243.9 secs total energy = -646.09868466 Ry Harris-Foulkes estimate = -646.09868466 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 267.0 secs total energy = -646.09868467 Ry Harris-Foulkes estimate = -646.09868467 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 287.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28661 PWs) bands (ev): -45.8458 -45.8458 -45.8433 -45.8433 -45.8412 -45.8412 -45.8388 -45.8388 -17.9265 -17.9265 -17.9202 -17.9202 -17.9193 -17.9193 -17.9061 -17.9061 -17.7662 -17.7662 -17.7606 -17.7606 -17.7526 -17.7526 -17.7441 -17.7441 -17.7381 -17.7381 -17.7099 -17.7099 -17.6853 -17.6853 -17.6803 -17.6803 -15.5058 -15.5058 -15.3604 -15.3604 -15.3442 -15.3442 -15.3302 -15.3302 -7.9821 -7.9821 -7.9078 -7.9078 -7.8968 -7.8968 -7.8916 -7.8916 -4.4092 -4.4092 -4.3790 -4.3790 -4.3447 -4.3447 -3.9438 -3.9438 -3.1531 -3.1531 -3.1175 -3.1175 -3.0456 -3.0456 -2.8503 -2.8503 -2.7619 -2.7619 -2.7570 -2.7570 -2.5144 -2.5144 -2.3834 -2.3834 1.2506 1.2506 1.4883 1.4883 1.6214 1.6214 1.7591 1.7591 2.4889 2.4889 2.7027 2.7027 2.8057 2.8057 2.9330 2.9330 2.9662 2.9662 3.0185 3.0185 3.0875 3.0875 3.1468 3.1468 3.1989 3.1989 3.6913 3.6913 3.8513 3.8513 3.9710 3.9710 7.2002 7.2002 7.7140 7.7140 8.0653 8.0653 8.5069 8.5069 8.7996 8.7996 9.2108 9.2108 9.2487 9.2487 9.3097 9.3097 9.6184 9.6184 9.9609 9.9609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2678 ( 28686 PWs) bands (ev): -45.8458 -45.8458 -45.8433 -45.8433 -45.8412 -45.8412 -45.8388 -45.8388 -17.9265 -17.9265 -17.9202 -17.9202 -17.9193 -17.9193 -17.9062 -17.9062 -17.7662 -17.7662 -17.7606 -17.7606 -17.7526 -17.7526 -17.7442 -17.7442 -17.7381 -17.7381 -17.7099 -17.7099 -17.6853 -17.6853 -17.6804 -17.6804 -15.5030 -15.5030 -15.3604 -15.3604 -15.3442 -15.3442 -15.3329 -15.3329 -8.0082 -8.0082 -7.9004 -7.9004 -7.8931 -7.8931 -7.8863 -7.8863 -4.4037 -4.4037 -4.3716 -4.3716 -4.3355 -4.3355 -3.9376 -3.9376 -3.1424 -3.1424 -3.1051 -3.1051 -3.0194 -3.0194 -2.8465 -2.8465 -2.7625 -2.7625 -2.7498 -2.7498 -2.5033 -2.5033 -2.3885 -2.3885 0.9999 0.9999 1.4745 1.4745 1.5081 1.5081 1.5969 1.5969 2.4602 2.4602 2.5716 2.5716 2.8294 2.8294 2.8847 2.8847 2.9132 2.9132 3.0715 3.0715 3.1169 3.1169 3.2469 3.2469 3.4390 3.4390 3.9238 3.9238 3.9817 3.9817 4.0061 4.0061 7.2272 7.2272 7.8324 7.8324 8.4340 8.4340 8.7762 8.7762 9.0020 9.0020 9.1255 9.1255 9.1729 9.1729 9.5317 9.5317 9.7137 9.7137 9.7861 9.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2407-0.0000 ( 28696 PWs) bands (ev): -45.8455 -45.8455 -45.8437 -45.8437 -45.8409 -45.8409 -45.8391 -45.8391 -17.9251 -17.9251 -17.9207 -17.9207 -17.9167 -17.9167 -17.9075 -17.9075 -17.7625 -17.7625 -17.7595 -17.7595 -17.7524 -17.7524 -17.7417 -17.7417 -17.7404 -17.7404 -17.7156 -17.7156 -17.6853 -17.6853 -17.6820 -17.6820 -15.4862 -15.4862 -15.3862 -15.3862 -15.3402 -15.3402 -15.3276 -15.3276 -7.9775 -7.9775 -7.9262 -7.9262 -7.9045 -7.9045 -7.9005 -7.9005 -4.3973 -4.3973 -4.3621 -4.3621 -4.2934 -4.2934 -4.0060 -4.0060 -3.1923 -3.1923 -3.0650 -3.0650 -2.9686 -2.9686 -2.8655 -2.8655 -2.8309 -2.8309 -2.6329 -2.6329 -2.5222 -2.5222 -2.4195 -2.4195 1.2914 1.2914 1.4491 1.4491 1.6147 1.6147 1.7175 1.7175 2.5457 2.5457 2.6062 2.6062 2.7702 2.7702 2.8608 2.8608 2.8862 2.8862 2.9169 2.9169 3.0469 3.0469 3.1604 3.1604 3.5201 3.5201 3.7929 3.7929 3.8316 3.8316 3.9259 3.9259 7.5756 7.5756 7.8816 7.8816 7.9003 7.9003 8.1004 8.1004 8.8063 8.8063 8.9284 8.9284 9.0875 9.0875 9.2900 9.2900 9.4035 9.4035 9.8154 9.8154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2407 0.2678 ( 28692 PWs) bands (ev): -45.8455 -45.8455 -45.8437 -45.8437 -45.8409 -45.8409 -45.8391 -45.8391 -17.9251 -17.9251 -17.9207 -17.9207 -17.9167 -17.9167 -17.9075 -17.9075 -17.7625 -17.7625 -17.7594 -17.7594 -17.7524 -17.7524 -17.7417 -17.7417 -17.7404 -17.7404 -17.7156 -17.7156 -17.6853 -17.6853 -17.6820 -17.6820 -15.4840 -15.4840 -15.3861 -15.3861 -15.3405 -15.3405 -15.3295 -15.3295 -8.0016 -8.0016 -7.9278 -7.9278 -7.8987 -7.8987 -7.8911 -7.8911 -4.3903 -4.3903 -4.3533 -4.3533 -4.2857 -4.2857 -3.9983 -3.9983 -3.1771 -3.1771 -3.0422 -3.0422 -2.9597 -2.9597 -2.8532 -2.8532 -2.8268 -2.8268 -2.6292 -2.6292 -2.5163 -2.5163 -2.4251 -2.4251 1.0679 1.0679 1.3092 1.3092 1.5194 1.5194 1.5966 1.5966 2.5124 2.5124 2.6807 2.6807 2.7304 2.7304 2.8169 2.8169 2.8462 2.8462 2.9436 2.9436 3.0957 3.0957 3.2116 3.2116 3.6912 3.6912 3.9316 3.9316 3.9904 3.9904 4.0138 4.0138 7.5826 7.5826 8.0657 8.0657 8.1918 8.1918 8.5320 8.5320 8.8689 8.8689 9.1296 9.1296 9.1941 9.1941 9.2741 9.2741 9.3263 9.3263 9.7589 9.7589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4814 0.0000 ( 28712 PWs) bands (ev): -45.8446 -45.8446 -45.8446 -45.8446 -45.8400 -45.8400 -45.8400 -45.8400 -17.9225 -17.9225 -17.9225 -17.9225 -17.9115 -17.9115 -17.9115 -17.9115 -17.7573 -17.7573 -17.7573 -17.7573 -17.7505 -17.7505 -17.7505 -17.7505 -17.7287 -17.7287 -17.7287 -17.7287 -17.6844 -17.6844 -17.6844 -17.6844 -15.4380 -15.4380 -15.4380 -15.4380 -15.3319 -15.3319 -15.3319 -15.3319 -7.9586 -7.9586 -7.9586 -7.9586 -7.9107 -7.9107 -7.9107 -7.9107 -4.3744 -4.3744 -4.3744 -4.3744 -4.1459 -4.1459 -4.1459 -4.1459 -3.1463 -3.1463 -3.1463 -3.1463 -2.8670 -2.8670 -2.8670 -2.8670 -2.7042 -2.7042 -2.7042 -2.7042 -2.4883 -2.4883 -2.4883 -2.4883 1.3640 1.3640 1.3640 1.3640 1.6426 1.6426 1.6426 1.6426 2.6557 2.6557 2.6557 2.6557 2.6979 2.6979 2.6979 2.6979 2.8572 2.8572 2.8572 2.8572 3.0948 3.0948 3.0948 3.0948 3.7222 3.7222 3.7222 3.7222 3.9067 3.9067 3.9067 3.9067 8.0456 8.0456 8.0456 8.0456 8.1523 8.1523 8.1523 8.1523 8.3165 8.3165 8.3165 8.3165 8.9192 8.9192 8.9192 8.9192 9.6830 9.6830 9.6831 9.6831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4814 0.2678 ( 28706 PWs) bands (ev): -45.8446 -45.8446 -45.8446 -45.8446 -45.8400 -45.8400 -45.8400 -45.8400 -17.9225 -17.9225 -17.9225 -17.9225 -17.9115 -17.9115 -17.9115 -17.9115 -17.7573 -17.7573 -17.7573 -17.7573 -17.7505 -17.7505 -17.7505 -17.7505 -17.7287 -17.7287 -17.7287 -17.7287 -17.6845 -17.6845 -17.6845 -17.6845 -15.4368 -15.4368 -15.4368 -15.4368 -15.3330 -15.3330 -15.3330 -15.3330 -7.9740 -7.9740 -7.9739 -7.9739 -7.9012 -7.9012 -7.9011 -7.9011 -4.3652 -4.3652 -4.3652 -4.3652 -4.1381 -4.1381 -4.1381 -4.1381 -3.1267 -3.1267 -3.1266 -3.1266 -2.8555 -2.8555 -2.8555 -2.8555 -2.6984 -2.6984 -2.6984 -2.6984 -2.4916 -2.4916 -2.4916 -2.4916 1.1767 1.1767 1.1767 1.1767 1.5473 1.5473 1.5473 1.5473 2.6496 2.6496 2.6497 2.6497 2.6872 2.6872 2.6872 2.6872 2.8176 2.8176 2.8176 2.8176 3.1475 3.1475 3.1475 3.1475 3.8789 3.8789 3.8789 3.8789 4.0407 4.0407 4.0407 4.0407 8.2719 8.2719 8.2719 8.2719 8.3139 8.3139 8.3139 8.3139 8.6707 8.6707 8.6707 8.6707 8.9685 8.9685 8.9685 8.9685 9.7226 9.7226 9.7226 9.7226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28681 PWs) bands (ev): -45.8452 -45.8452 -45.8426 -45.8426 -45.8419 -45.8419 -45.8395 -45.8395 -17.9244 -17.9244 -17.9195 -17.9195 -17.9166 -17.9166 -17.9070 -17.9070 -17.7639 -17.7639 -17.7551 -17.7551 -17.7536 -17.7536 -17.7388 -17.7388 -17.7374 -17.7374 -17.7094 -17.7094 -17.6952 -17.6952 -17.6887 -17.6887 -15.4822 -15.4822 -15.3679 -15.3679 -15.3555 -15.3555 -15.3341 -15.3341 -7.9778 -7.9778 -7.9175 -7.9175 -7.9157 -7.9157 -7.9092 -7.9092 -4.3766 -4.3766 -4.3483 -4.3483 -4.3261 -4.3261 -4.0132 -4.0132 -3.2098 -3.2098 -3.0432 -3.0432 -2.9421 -2.9421 -2.9006 -2.9006 -2.8182 -2.8182 -2.6157 -2.6157 -2.5225 -2.5225 -2.4247 -2.4247 1.3282 1.3282 1.5196 1.5196 1.6252 1.6252 1.6642 1.6642 2.5390 2.5390 2.6907 2.6907 2.7154 2.7154 2.8565 2.8565 2.9310 2.9310 2.9529 2.9529 2.9757 2.9757 3.1023 3.1023 3.4922 3.4922 3.6686 3.6686 3.9214 3.9214 3.9651 3.9651 7.6229 7.6229 7.8231 7.8231 8.0802 8.0802 8.4583 8.4583 8.7132 8.7132 9.0240 9.0240 9.0370 9.0370 9.2481 9.2481 9.6692 9.6692 9.7600 9.7600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2678 ( 28668 PWs) bands (ev): -45.8452 -45.8452 -45.8426 -45.8426 -45.8419 -45.8419 -45.8395 -45.8395 -17.9244 -17.9244 -17.9195 -17.9195 -17.9166 -17.9166 -17.9070 -17.9070 -17.7639 -17.7639 -17.7551 -17.7551 -17.7536 -17.7536 -17.7388 -17.7388 -17.7374 -17.7374 -17.7094 -17.7094 -17.6952 -17.6952 -17.6887 -17.6887 -15.4799 -15.4799 -15.3676 -15.3676 -15.3558 -15.3558 -15.3363 -15.3363 -8.0022 -8.0022 -7.9213 -7.9213 -7.9093 -7.9093 -7.8981 -7.8981 -4.3676 -4.3676 -4.3395 -4.3395 -4.3194 -4.3194 -4.0052 -4.0052 -3.1909 -3.1909 -3.0197 -3.0197 -2.9365 -2.9365 -2.8917 -2.8917 -2.8091 -2.8091 -2.6170 -2.6170 -2.5174 -2.5174 -2.4314 -2.4314 1.0923 1.0923 1.4557 1.4557 1.4912 1.4912 1.5316 1.5316 2.5183 2.5183 2.5574 2.5574 2.7991 2.7991 2.8428 2.8428 2.9343 2.9343 2.9759 2.9759 3.0434 3.0434 3.1352 3.1352 3.6605 3.6605 3.8945 3.8945 3.9995 3.9995 4.0316 4.0316 7.6432 7.6432 8.0536 8.0536 8.4469 8.4469 8.8588 8.8588 8.8736 8.8736 8.8947 8.8947 9.1627 9.1627 9.2569 9.2569 9.4747 9.4747 9.6141 9.6141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2407-0.0000 ( 28684 PWs) bands (ev): -45.8448 -45.8448 -45.8430 -45.8430 -45.8415 -45.8415 -45.8398 -45.8398 -17.9228 -17.9228 -17.9175 -17.9175 -17.9169 -17.9169 -17.9082 -17.9082 -17.7603 -17.7603 -17.7544 -17.7544 -17.7514 -17.7514 -17.7416 -17.7416 -17.7359 -17.7359 -17.7149 -17.7149 -17.6952 -17.6952 -17.6909 -17.6909 -15.4648 -15.4648 -15.3772 -15.3772 -15.3615 -15.3615 -15.3357 -15.3357 -7.9756 -7.9756 -7.9341 -7.9341 -7.9231 -7.9231 -7.9186 -7.9186 -4.3558 -4.3558 -4.3369 -4.3369 -4.3031 -4.3031 -4.0690 -4.0690 -3.1718 -3.1718 -3.0316 -3.0316 -2.9097 -2.9097 -2.8564 -2.8564 -2.8442 -2.8442 -2.5641 -2.5641 -2.5437 -2.5437 -2.4249 -2.4249 1.3572 1.3572 1.4852 1.4852 1.5948 1.5948 1.6407 1.6407 2.4943 2.4943 2.6036 2.6036 2.7005 2.7005 2.8657 2.8657 2.8993 2.8993 2.9061 2.9061 2.9789 2.9789 3.0441 3.0441 3.6906 3.6906 3.8185 3.8185 3.8684 3.8684 3.9150 3.9150 7.8317 7.8317 7.8485 7.8485 7.8960 7.8960 8.0733 8.0733 8.6745 8.6745 8.7744 8.7744 9.0899 9.0899 9.2850 9.2850 9.4707 9.4707 9.6099 9.6099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2407 0.2678 ( 28680 PWs) bands (ev): -45.8448 -45.8448 -45.8430 -45.8430 -45.8415 -45.8415 -45.8398 -45.8398 -17.9228 -17.9228 -17.9175 -17.9175 -17.9169 -17.9169 -17.9083 -17.9083 -17.7603 -17.7603 -17.7544 -17.7544 -17.7514 -17.7514 -17.7416 -17.7416 -17.7359 -17.7359 -17.7149 -17.7149 -17.6951 -17.6951 -17.6909 -17.6909 -15.4630 -15.4630 -15.3773 -15.3773 -15.3615 -15.3615 -15.3373 -15.3373 -7.9977 -7.9977 -7.9335 -7.9335 -7.9251 -7.9251 -7.9066 -7.9066 -4.3464 -4.3464 -4.3283 -4.3283 -4.2941 -4.2941 -4.0593 -4.0593 -3.1545 -3.1545 -3.0126 -3.0126 -2.8989 -2.8989 -2.8535 -2.8535 -2.8295 -2.8295 -2.5630 -2.5630 -2.5415 -2.5415 -2.4289 -2.4289 1.1498 1.1498 1.3540 1.3540 1.4762 1.4762 1.4864 1.4864 2.5041 2.5041 2.6049 2.6049 2.7252 2.7252 2.8181 2.8181 2.9227 2.9227 2.9705 2.9705 2.9862 2.9862 3.0728 3.0728 3.8216 3.8216 3.9605 3.9605 3.9946 3.9946 4.0054 4.0054 7.8710 7.8710 8.0888 8.0888 8.1704 8.1704 8.4610 8.4610 8.6873 8.6873 9.0409 9.0409 9.2001 9.2001 9.2157 9.2157 9.3734 9.3734 9.6327 9.6327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4814 0.0000 ( 28690 PWs) bands (ev): -45.8439 -45.8439 -45.8439 -45.8439 -45.8407 -45.8407 -45.8407 -45.8407 -17.9197 -17.9197 -17.9196 -17.9196 -17.9121 -17.9121 -17.9120 -17.9120 -17.7536 -17.7536 -17.7532 -17.7532 -17.7492 -17.7492 -17.7484 -17.7484 -17.7272 -17.7272 -17.7270 -17.7270 -17.6941 -17.6941 -17.6940 -17.6940 -15.4222 -15.4222 -15.4222 -15.4222 -15.3472 -15.3472 -15.3472 -15.3472 -7.9621 -7.9621 -7.9619 -7.9619 -7.9299 -7.9299 -7.9282 -7.9282 -4.3457 -4.3457 -4.3415 -4.3415 -4.2056 -4.2056 -4.1724 -4.1724 -3.1014 -3.1014 -3.0663 -3.0663 -2.9014 -2.9014 -2.8763 -2.8763 -2.6794 -2.6794 -2.6330 -2.6330 -2.5176 -2.5176 -2.4406 -2.4406 1.4040 1.4040 1.4152 1.4152 1.5866 1.5866 1.5924 1.5924 2.5696 2.5696 2.5766 2.5766 2.6754 2.6754 2.6922 2.6922 2.9024 2.9024 2.9061 2.9061 2.9919 2.9919 3.0052 3.0052 3.8272 3.8272 3.8299 3.8299 3.8932 3.8932 3.8974 3.8974 7.8128 7.8128 7.8323 7.8323 8.0769 8.0769 8.0934 8.0934 8.4266 8.4266 8.4429 8.4429 9.1164 9.1164 9.1287 9.1287 9.3077 9.3077 9.3344 9.3344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4814 0.2678 ( 28700 PWs) bands (ev): -45.8439 -45.8439 -45.8439 -45.8439 -45.8407 -45.8407 -45.8407 -45.8407 -17.9197 -17.9197 -17.9196 -17.9196 -17.9121 -17.9121 -17.9120 -17.9120 -17.7536 -17.7536 -17.7532 -17.7532 -17.7492 -17.7492 -17.7484 -17.7484 -17.7272 -17.7272 -17.7270 -17.7270 -17.6941 -17.6941 -17.6940 -17.6940 -15.4213 -15.4213 -15.4213 -15.4213 -15.3479 -15.3479 -15.3479 -15.3479 -7.9747 -7.9747 -7.9746 -7.9746 -7.9233 -7.9233 -7.9220 -7.9220 -4.3350 -4.3350 -4.3317 -4.3317 -4.1946 -4.1946 -4.1629 -4.1629 -3.0837 -3.0837 -3.0510 -3.0510 -2.8913 -2.8913 -2.8623 -2.8623 -2.6734 -2.6734 -2.6295 -2.6295 -2.5191 -2.5191 -2.4427 -2.4427 1.2322 1.2322 1.2423 1.2423 1.4649 1.4649 1.4693 1.4693 2.5276 2.5276 2.5440 2.5440 2.7053 2.7053 2.7227 2.7227 2.9048 2.9048 2.9251 2.9251 3.0152 3.0152 3.0166 3.0166 3.9520 3.9520 3.9540 3.9540 4.0326 4.0326 4.0335 4.0335 8.0087 8.0087 8.0367 8.0367 8.2940 8.2940 8.3199 8.3199 8.7195 8.7195 8.7372 8.7372 9.1190 9.1190 9.1250 9.1250 9.4495 9.4495 9.4564 9.4564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28650 PWs) bands (ev): -45.8435 -45.8435 -45.8435 -45.8435 -45.8411 -45.8411 -45.8411 -45.8411 -17.9210 -17.9210 -17.9210 -17.9210 -17.9105 -17.9105 -17.9105 -17.9105 -17.7585 -17.7585 -17.7585 -17.7585 -17.7438 -17.7438 -17.7438 -17.7438 -17.7177 -17.7177 -17.7177 -17.7177 -17.7035 -17.7035 -17.7035 -17.7035 -15.4252 -15.4252 -15.4252 -15.4252 -15.3443 -15.3443 -15.3443 -15.3443 -7.9566 -7.9566 -7.9566 -7.9566 -7.9241 -7.9241 -7.9241 -7.9241 -4.3598 -4.3598 -4.3598 -4.3598 -4.1659 -4.1659 -4.1659 -4.1659 -3.1520 -3.1520 -3.1520 -3.1520 -2.8597 -2.8597 -2.8597 -2.8597 -2.6767 -2.6767 -2.6767 -2.6767 -2.4971 -2.4971 -2.4971 -2.4971 1.4835 1.4835 1.4835 1.4835 1.6012 1.6012 1.6012 1.6012 2.5662 2.5662 2.5662 2.5662 2.7623 2.7623 2.7623 2.7623 2.8901 2.8901 2.8901 2.8901 3.0591 3.0591 3.0591 3.0591 3.6248 3.6248 3.6248 3.6248 3.9661 3.9661 3.9661 3.9661 8.2078 8.2078 8.2078 8.2078 8.2562 8.2562 8.2562 8.2562 8.6510 8.6510 8.6510 8.6510 8.9717 8.9717 8.9717 8.9717 9.5566 9.5566 9.5567 9.5568 occupation numbers 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2407 0.0000 ( 28640 PWs) bands (ev): -45.8432 -45.8432 -45.8432 -45.8432 -45.8414 -45.8414 -45.8414 -45.8414 -17.9189 -17.9189 -17.9189 -17.9189 -17.9115 -17.9115 -17.9115 -17.9115 -17.7552 -17.7552 -17.7552 -17.7552 -17.7444 -17.7444 -17.7444 -17.7444 -17.7174 -17.7174 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-4.2518 -4.2506 -4.2506 -2.9884 -2.9884 -2.9844 -2.9844 -2.9283 -2.9283 -2.9276 -2.9276 -2.5544 -2.5544 -2.5535 -2.5535 -2.5150 -2.5150 -2.5125 -2.5125 1.3410 1.3410 1.3426 1.3426 1.3542 1.3542 1.3544 1.3544 2.5974 2.5974 2.6006 2.6006 2.6121 2.6121 2.6130 2.6130 2.9157 2.9157 2.9174 2.9174 2.9185 2.9185 2.9191 2.9191 4.0198 4.0198 4.0201 4.0201 4.0231 4.0231 4.0233 4.0233 8.0648 8.0648 8.0673 8.0673 8.0682 8.0682 8.0710 8.0710 8.9162 8.9162 8.9350 8.9350 8.9381 8.9381 8.9415 8.9415 9.6116 9.6119 9.6131 9.6133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2407-0.2678 ( 28692 PWs) bands (ev): -45.8455 -45.8455 -45.8437 -45.8437 -45.8409 -45.8409 -45.8391 -45.8391 -17.9251 -17.9251 -17.9207 -17.9207 -17.9167 -17.9167 -17.9075 -17.9075 -17.7625 -17.7625 -17.7594 -17.7594 -17.7524 -17.7524 -17.7417 -17.7417 -17.7404 -17.7404 -17.7156 -17.7156 -17.6853 -17.6853 -17.6820 -17.6820 -15.4840 -15.4840 -15.3861 -15.3861 -15.3405 -15.3405 -15.3295 -15.3295 -8.0016 -8.0016 -7.9278 -7.9278 -7.8987 -7.8987 -7.8911 -7.8911 -4.3903 -4.3903 -4.3533 -4.3533 -4.2857 -4.2857 -3.9983 -3.9983 -3.1771 -3.1771 -3.0422 -3.0422 -2.9597 -2.9597 -2.8532 -2.8532 -2.8268 -2.8268 -2.6292 -2.6292 -2.5163 -2.5163 -2.4251 -2.4251 1.0679 1.0679 1.3091 1.3091 1.5194 1.5194 1.5966 1.5966 2.5124 2.5124 2.6808 2.6808 2.7304 2.7304 2.8169 2.8169 2.8462 2.8462 2.9436 2.9436 3.0957 3.0957 3.2116 3.2116 3.6912 3.6912 3.9316 3.9316 3.9904 3.9904 4.0138 4.0138 7.5826 7.5826 8.0657 8.0657 8.1918 8.1918 8.5320 8.5320 8.8690 8.8690 9.1295 9.1295 9.1941 9.1941 9.2741 9.2741 9.3263 9.3263 9.7589 9.7589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2407-0.2678 ( 28680 PWs) bands (ev): -45.8448 -45.8448 -45.8430 -45.8430 -45.8415 -45.8415 -45.8398 -45.8398 -17.9228 -17.9228 -17.9175 -17.9175 -17.9169 -17.9169 -17.9083 -17.9083 -17.7603 -17.7603 -17.7544 -17.7544 -17.7514 -17.7514 -17.7416 -17.7416 -17.7359 -17.7359 -17.7149 -17.7149 -17.6951 -17.6951 -17.6909 -17.6909 -15.4630 -15.4630 -15.3773 -15.3773 -15.3615 -15.3615 -15.3373 -15.3373 -7.9977 -7.9977 -7.9335 -7.9335 -7.9251 -7.9251 -7.9066 -7.9066 -4.3464 -4.3464 -4.3283 -4.3283 -4.2941 -4.2941 -4.0593 -4.0593 -3.1545 -3.1545 -3.0126 -3.0126 -2.8989 -2.8989 -2.8535 -2.8535 -2.8295 -2.8295 -2.5630 -2.5630 -2.5415 -2.5415 -2.4289 -2.4289 1.1498 1.1498 1.3540 1.3540 1.4762 1.4762 1.4864 1.4864 2.5042 2.5042 2.6049 2.6049 2.7252 2.7252 2.8181 2.8181 2.9227 2.9227 2.9705 2.9705 2.9862 2.9862 3.0728 3.0728 3.8216 3.8216 3.9605 3.9605 3.9946 3.9946 4.0054 4.0054 7.8710 7.8710 8.0888 8.0888 8.1705 8.1705 8.4610 8.4610 8.6873 8.6873 9.0409 9.0409 9.2001 9.2001 9.2157 9.2157 9.3734 9.3734 9.6327 9.6327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2407-0.2678 ( 28676 PWs) bands (ev): -45.8432 -45.8432 -45.8432 -45.8432 -45.8414 -45.8414 -45.8414 -45.8414 -17.9189 -17.9189 -17.9189 -17.9189 -17.9115 -17.9115 -17.9115 -17.9115 -17.7552 -17.7552 -17.7552 -17.7552 -17.7445 -17.7445 -17.7445 -17.7445 -17.7174 -17.7174 -17.7174 -17.7174 -17.7076 -17.7076 -17.7076 -17.7076 -15.4122 -15.4122 -15.4122 -15.4122 -15.3567 -15.3567 -15.3567 -15.3567 -7.9726 -7.9726 -7.9724 -7.9724 -7.9307 -7.9307 -7.9304 -7.9304 -4.3240 -4.3240 -4.3209 -4.3209 -4.1918 -4.1918 -4.1911 -4.1911 -3.0744 -3.0744 -3.0694 -3.0694 -2.8722 -2.8722 -2.8712 -2.8712 -2.6378 -2.6378 -2.6376 -2.6376 -2.4890 -2.4890 -2.4864 -2.4864 1.3016 1.3016 1.3153 1.3153 1.4183 1.4183 1.4398 1.4398 2.5818 2.5818 2.5828 2.5828 2.7004 2.7004 2.7064 2.7064 2.8961 2.8961 2.9038 2.9038 2.9901 2.9901 2.9932 2.9932 3.9358 3.9358 3.9405 3.9405 4.0075 4.0075 4.0181 4.0181 8.1108 8.1108 8.1288 8.1288 8.3230 8.3230 8.3276 8.3276 8.7727 8.7727 8.7846 8.7846 9.3177 9.3177 9.3311 9.3311 9.4834 9.4834 9.5161 9.5161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4968 ev ! total energy = -646.09868467 Ry Harris-Foulkes estimate = -646.09868467 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -430.31981622 Ry hartree contribution = 252.68695338 Ry xc contribution = -121.39667048 Ry ewald contribution = -347.06915135 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CsNaC2.save init_run : 7.44s CPU 7.64s WALL ( 1 calls) electrons : 272.21s CPU 277.74s WALL ( 1 calls) Called by init_run: wfcinit : 6.57s CPU 6.68s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 238.22s CPU 243.47s WALL ( 12 calls) sum_band : 29.23s CPU 29.48s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.13s WALL ( 13 calls) newd : 4.70s CPU 4.72s WALL ( 13 calls) mix_rho : 0.12s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.91s WALL ( 525 calls) cegterg : 222.71s CPU 227.60s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.51s WALL ( 252 calls) addusdens : 0.20s CPU 0.20s WALL ( 12 calls) Called by *egterg: h_psi : 158.85s CPU 160.35s WALL ( 1227 calls) s_psi : 9.57s CPU 9.59s WALL ( 1227 calls) g_psi : 0.23s CPU 0.28s WALL ( 954 calls) cdiaghg : 32.76s CPU 32.90s WALL ( 1206 calls) cegterg:over : 10.79s CPU 10.75s WALL ( 954 calls) cegterg:upda : 8.68s CPU 8.70s WALL ( 954 calls) cegterg:last : 3.12s CPU 3.09s WALL ( 252 calls) cdiaghg:chol : 1.47s CPU 1.54s WALL ( 1206 calls) cdiaghg:inve : 1.17s CPU 1.14s WALL ( 1206 calls) cdiaghg:para : 2.29s CPU 2.36s WALL ( 2412 calls) Called by h_psi: h_psi:vloc : 129.08s CPU 130.40s WALL ( 1227 calls) h_psi:vnl : 29.27s CPU 29.43s WALL ( 1227 calls) add_vuspsi : 15.72s CPU 15.97s WALL ( 1227 calls) General routines calbec : 18.19s CPU 18.11s WALL ( 1479 calls) fft : 0.36s CPU 0.33s WALL ( 387 calls) ffts : 0.08s CPU 0.08s WALL ( 100 calls) fftw : 145.12s CPU 146.65s WALL ( 413544 calls) interpolate : 0.17s CPU 0.17s WALL ( 100 calls) Parallel routines fft_scatter : 70.65s CPU 71.79s WALL ( 414031 calls) PWSCF : 4m51.90s CPU 5m 1.19s WALL This run was terminated on: 4:29:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=