Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:22:13 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 50 27 7 2586 1013 149 Max 51 28 8 2591 1033 156 Sum 3635 1963 553 186371 73623 10971 bravais-lattice index = 14 lattice parameter (alat) = 11.6974 a.u. unit-cell volume = 1866.1639 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 44.0000 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)= 11.697404 celldm(2)= 1.019386 celldm(3)= 1.143780 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 1.019386 0.000000 ) a(3) = ( 0.000000 0.000000 1.143780 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.980983 -0.000000 ) b(3) = ( 0.000000 0.000000 0.874294 ) PseudoPot. # 1 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. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5096931 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5718901 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5096931 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5718901 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5096931 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5718901 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5096931 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5718901 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2185734), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4371469), wk = 0.0125000 k( 4) = ( 0.0000000 0.2452456 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2452456 0.2185734), wk = 0.0500000 k( 6) = ( 0.0000000 0.2452456 -0.4371469), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4904913 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4904913 0.2185734), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4904913 -0.4371469), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2185734), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4371469), wk = 0.0250000 k( 13) = ( 0.2000000 0.2452456 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2452456 0.2185734), wk = 0.1000000 k( 15) = ( 0.2000000 0.2452456 -0.4371469), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4904913 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4904913 0.2185734), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4904913 -0.4371469), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2185734), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4371469), wk = 0.0250000 k( 22) = ( 0.4000000 0.2452456 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2452456 0.2185734), wk = 0.1000000 k( 24) = ( 0.4000000 0.2452456 -0.4371469), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4904913 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4904913 0.2185734), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4904913 -0.4371469), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 186371 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 73623 G-vectors FFT dimensions: ( 50, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 264, 86) NL pseudopotentials 0.45 Mb ( 132, 224) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2588) G-vector shells 0.01 Mb ( 1319) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 264, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.59 Mb ( 224, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 71.99961, renormalised to 72.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.4 secs total energy = -261.46839872 Ry Harris-Foulkes estimate = -263.19756454 Ry estimated scf accuracy < 2.58742889 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 3.0 total cpu time spent up to now is 25.1 secs total energy = -261.60203560 Ry Harris-Foulkes estimate = -262.72087268 Ry estimated scf accuracy < 2.17038875 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.5 secs total energy = -262.13749419 Ry Harris-Foulkes estimate = -262.32311797 Ry estimated scf accuracy < 0.47021318 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 2.1 total cpu time spent up to now is 41.1 secs total energy = -262.21953353 Ry Harris-Foulkes estimate = -262.22007484 Ry estimated scf accuracy < 0.00223564 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.6 total cpu time spent up to now is 53.0 secs total energy = -262.22110338 Ry Harris-Foulkes estimate = -262.22127813 Ry estimated scf accuracy < 0.00040869 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 2.1 total cpu time spent up to now is 61.0 secs total energy = -262.22114003 Ry Harris-Foulkes estimate = -262.22115015 Ry estimated scf accuracy < 0.00002649 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.1 total cpu time spent up to now is 71.2 secs total energy = -262.22114712 Ry Harris-Foulkes estimate = -262.22114817 Ry estimated scf accuracy < 0.00000313 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 2.4 total cpu time spent up to now is 79.1 secs total energy = -262.22114756 Ry Harris-Foulkes estimate = -262.22114756 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 3.2 total cpu time spent up to now is 90.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9193 PWs) bands (ev): -18.9632 -18.9632 -18.8234 -18.8234 -18.8066 -18.8066 -18.7390 -18.7390 -18.4280 -18.4280 -18.3716 -18.3716 -18.3680 -18.3680 -18.3607 -18.3607 -12.8621 -12.8621 -12.7666 -12.7666 -12.7600 -12.7600 -12.6725 -12.6725 -6.0293 -6.0293 -5.9561 -5.9561 -5.7168 -5.7168 -5.6066 -5.6066 -5.5836 -5.5836 -5.2259 -5.2259 -5.1304 -5.1304 -5.0016 -5.0016 -4.3611 -4.3611 -4.2707 -4.2707 -4.1840 -4.1840 -4.1599 -4.1599 -4.1328 -4.1328 -4.1264 -4.1264 -4.1186 -4.1186 -4.1046 -4.1046 -3.8887 -3.8887 -3.8518 -3.8518 -3.7853 -3.7853 -3.4903 -3.4903 -3.4071 -3.4071 -3.2917 -3.2917 -3.1525 -3.1525 -3.1397 -3.1397 2.1101 2.1101 2.2688 2.2688 2.3626 2.3626 2.6992 2.6992 2.9051 2.9051 3.1828 3.1828 3.2207 3.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2186 ( 9216 PWs) bands (ev): -18.9444 -18.9444 -18.8459 -18.8459 -18.7968 -18.7968 -18.7490 -18.7490 -18.4198 -18.4198 -18.3799 -18.3799 -18.3652 -18.3652 -18.3604 -18.3604 -12.8472 -12.8472 -12.7749 -12.7749 -12.7527 -12.7527 -12.6863 -12.6863 -5.9797 -5.9797 -5.8719 -5.8719 -5.6787 -5.6787 -5.6630 -5.6630 -5.5831 -5.5831 -5.2806 -5.2806 -5.2226 -5.2226 -5.0702 -5.0702 -4.3496 -4.3496 -4.3061 -4.3061 -4.2458 -4.2458 -4.2108 -4.2108 -4.1249 -4.1249 -4.0590 -4.0590 -4.0555 -4.0555 -4.0522 -4.0522 -3.8238 -3.8238 -3.7566 -3.7566 -3.7089 -3.7089 -3.5374 -3.5374 -3.3632 -3.3632 -3.3590 -3.3590 -3.2591 -3.2591 -3.1762 -3.1762 2.1453 2.1453 2.2597 2.2597 2.4657 2.4657 2.7580 2.7580 2.8807 2.8807 3.1009 3.1009 3.2033 3.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4371 ( 9232 PWs) bands (ev): -18.8969 -18.8969 -18.8969 -18.8969 -18.7731 -18.7731 -18.7731 -18.7731 -18.3999 -18.3999 -18.3999 -18.3999 -18.3612 -18.3612 -18.3612 -18.3612 -12.8111 -12.8111 -12.8111 -12.8111 -12.7195 -12.7195 -12.7195 -12.7195 -5.8578 -5.8578 -5.8578 -5.8578 -5.6085 -5.6085 -5.6085 -5.6085 -5.5733 -5.5733 -5.5733 -5.5733 -5.1806 -5.1806 -5.1806 -5.1806 -4.3090 -4.3090 -4.3090 -4.3090 -4.2955 -4.2955 -4.2955 -4.2955 -4.0558 -4.0558 -4.0558 -4.0558 -4.0162 -4.0162 -4.0162 -4.0162 -3.6875 -3.6875 -3.6875 -3.6875 -3.5337 -3.5337 -3.5337 -3.5337 -3.5001 -3.5001 -3.5001 -3.5001 -3.2620 -3.2620 -3.2620 -3.2620 2.2144 2.2144 2.2144 2.2144 2.7131 2.7131 2.7131 2.7131 2.9193 2.9193 2.9193 2.9193 3.1909 3.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452-0.0000 ( 9229 PWs) bands (ev): -18.9413 -18.9413 -18.8306 -18.8306 -18.8116 -18.8116 -18.7519 -18.7519 -18.4177 -18.4177 -18.3706 -18.3706 -18.3700 -18.3700 -18.3680 -18.3680 -12.8483 -12.8483 -12.7807 -12.7807 -12.7470 -12.7470 -12.6852 -12.6852 -5.9313 -5.9313 -5.9261 -5.9261 -5.7628 -5.7628 -5.5780 -5.5780 -5.5522 -5.5522 -5.3163 -5.3163 -5.2023 -5.2023 -5.1976 -5.1976 -4.2769 -4.2769 -4.2658 -4.2658 -4.2313 -4.2313 -4.1551 -4.1551 -4.1277 -4.1277 -4.1248 -4.1248 -4.0840 -4.0840 -4.0810 -4.0810 -3.8061 -3.8061 -3.7723 -3.7723 -3.7529 -3.7529 -3.4538 -3.4538 -3.3975 -3.3975 -3.2819 -3.2819 -3.2394 -3.2394 -3.1696 -3.1696 2.2504 2.2504 2.3110 2.3110 2.3702 2.3702 2.7349 2.7349 2.8593 2.8593 3.1093 3.1094 3.1415 3.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452 0.2186 ( 9205 PWs) bands (ev): -18.9236 -18.9236 -18.8322 -18.8322 -18.8193 -18.8193 -18.7637 -18.7637 -18.4107 -18.4107 -18.3774 -18.3774 -18.3686 -18.3686 -18.3669 -18.3669 -12.8334 -12.8334 -12.7667 -12.7667 -12.7619 -12.7619 -12.6992 -12.6992 -5.8967 -5.8967 -5.8598 -5.8598 -5.7553 -5.7553 -5.5719 -5.5719 -5.5468 -5.5468 -5.3764 -5.3764 -5.3029 -5.3029 -5.1633 -5.1633 -4.3605 -4.3605 -4.3311 -4.3311 -4.2690 -4.2690 -4.2447 -4.2447 -4.0858 -4.0858 -4.0429 -4.0429 -4.0148 -4.0148 -4.0130 -4.0130 -3.7374 -3.7374 -3.7257 -3.7257 -3.6924 -3.6924 -3.4841 -3.4841 -3.3589 -3.3589 -3.3412 -3.3412 -3.3285 -3.3285 -3.2060 -3.2060 2.2823 2.2823 2.3303 2.3303 2.4745 2.4745 2.7653 2.7653 2.8671 2.8671 3.0585 3.0588 3.0839 3.0847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452-0.4371 ( 9198 PWs) bands (ev): -18.8793 -18.8793 -18.8793 -18.8793 -18.7918 -18.7918 -18.7918 -18.7918 -18.3940 -18.3940 -18.3940 -18.3940 -18.3665 -18.3665 -18.3665 -18.3665 -12.7977 -12.7977 -12.7977 -12.7977 -12.7329 -12.7329 -12.7329 -12.7329 -5.8336 -5.8336 -5.8313 -5.8313 -5.6270 -5.6270 -5.6254 -5.6254 -5.5413 -5.5413 -5.5378 -5.5378 -5.2460 -5.2460 -5.2435 -5.2435 -4.3661 -4.3661 -4.3651 -4.3651 -4.3261 -4.3261 -4.3243 -4.3243 -4.0106 -4.0106 -4.0103 -4.0103 -3.9828 -3.9828 -3.9824 -3.9824 -3.6512 -3.6512 -3.6468 -3.6468 -3.5412 -3.5412 -3.5384 -3.5384 -3.4732 -3.4732 -3.4706 -3.4706 -3.2797 -3.2797 -3.2770 -3.2770 2.3321 2.3321 2.3326 2.3326 2.7285 2.7285 2.7291 2.7291 2.8847 2.8847 2.8857 2.8858 3.0346 3.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4905 0.0000 ( 9174 PWs) bands (ev): -18.8869 -18.8869 -18.8869 -18.8869 -18.7822 -18.7822 -18.7822 -18.7822 -18.3934 -18.3934 -18.3934 -18.3934 -18.3687 -18.3687 -18.3687 -18.3687 -12.8146 -12.8146 -12.8146 -12.8146 -12.7160 -12.7160 -12.7160 -12.7160 -5.8573 -5.8573 -5.8573 -5.8573 -5.6643 -5.6643 -5.6643 -5.6643 -5.4762 -5.4762 -5.4762 -5.4762 -5.3267 -5.3267 -5.3267 -5.3267 -4.2598 -4.2598 -4.2598 -4.2598 -4.2032 -4.2032 -4.2032 -4.2032 -4.0921 -4.0921 -4.0921 -4.0921 -4.0736 -4.0736 -4.0736 -4.0736 -3.7415 -3.7415 -3.7415 -3.7415 -3.5177 -3.5177 -3.5177 -3.5177 -3.4020 -3.4020 -3.4020 -3.4020 -3.2135 -3.2135 -3.2135 -3.2135 2.3671 2.3671 2.3671 2.3671 2.5970 2.5970 2.5970 2.5970 2.8837 2.8837 2.8837 2.8837 3.1008 3.1008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4905 0.2186 ( 9206 PWs) bands (ev): -18.8723 -18.8723 -18.8723 -18.8723 -18.7984 -18.7984 -18.7984 -18.7984 -18.3892 -18.3892 -18.3892 -18.3892 -18.3718 -18.3718 -18.3718 -18.3718 -12.8002 -12.8002 -12.8002 -12.8002 -12.7304 -12.7304 -12.7304 -12.7304 -5.8193 -5.8193 -5.8193 -5.8193 -5.6839 -5.6839 -5.6839 -5.6839 -5.4514 -5.4514 -5.4514 -5.4514 -5.3405 -5.3405 -5.3405 -5.3405 -4.3288 -4.3288 -4.3288 -4.3288 -4.3106 -4.3106 -4.3106 -4.3106 -4.0245 -4.0245 -4.0245 -4.0245 -3.9960 -3.9960 -3.9960 -3.9960 -3.6955 -3.6955 -3.6955 -3.6955 -3.5257 -3.5257 -3.5257 -3.5257 -3.3939 -3.3939 -3.3939 -3.3939 -3.2700 -3.2700 -3.2700 -3.2700 2.4514 2.4514 2.4514 2.4514 2.6300 2.6300 2.6300 2.6300 2.8593 2.8593 2.8593 2.8593 2.9963 2.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4905-0.4371 ( 9208 PWs) bands (ev): -18.8361 -18.8361 -18.8361 -18.8361 -18.8361 -18.8361 -18.8361 -18.8361 -18.3800 -18.3800 -18.3800 -18.3800 -18.3800 -18.3800 -18.3800 -18.3800 -12.7653 -12.7653 -12.7653 -12.7653 -12.7653 -12.7653 -12.7653 -12.7653 -5.7433 -5.7433 -5.7433 -5.7433 -5.7407 -5.7407 -5.7407 -5.7407 -5.3931 -5.3931 -5.3931 -5.3931 -5.3890 -5.3890 -5.3890 -5.3890 -4.3787 -4.3787 -4.3787 -4.3787 -4.3780 -4.3780 -4.3780 -4.3780 -3.9673 -3.9673 -3.9673 -3.9673 -3.9667 -3.9667 -3.9667 -3.9667 -3.5925 -3.5925 -3.5925 -3.5925 -3.5874 -3.5874 -3.5874 -3.5874 -3.3598 -3.3598 -3.3598 -3.3598 -3.3560 -3.3560 -3.3560 -3.3560 2.6302 2.6302 2.6302 2.6302 2.6312 2.6312 2.6312 2.6312 2.8316 2.8316 2.8318 2.8319 2.8326 2.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 9195 PWs) bands (ev): -18.9442 -18.9442 -18.8202 -18.8202 -18.8065 -18.8065 -18.7641 -18.7641 -18.4191 -18.4191 -18.3725 -18.3725 -18.3718 -18.3718 -18.3636 -18.3636 -12.8437 -12.8437 -12.7659 -12.7659 -12.7606 -12.7606 -12.6904 -12.6904 -5.9725 -5.9725 -5.9095 -5.9095 -5.6800 -5.6800 -5.6190 -5.6190 -5.5781 -5.5781 -5.3418 -5.3418 -5.2285 -5.2285 -5.0996 -5.0996 -4.4638 -4.4638 -4.3843 -4.3843 -4.3013 -4.3013 -4.2389 -4.2389 -4.0547 -4.0547 -4.0329 -4.0329 -4.0026 -4.0026 -3.9911 -3.9911 -3.7907 -3.7907 -3.7509 -3.7509 -3.6693 -3.6693 -3.4436 -3.4436 -3.4183 -3.4183 -3.3072 -3.3072 -3.1727 -3.1727 -3.1606 -3.1606 2.1630 2.1630 2.3667 2.3667 2.3817 2.3817 2.6847 2.6847 2.8290 2.8290 3.0312 3.0312 3.0557 3.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2186 ( 9216 PWs) bands (ev): -18.9271 -18.9271 -18.8396 -18.8396 -18.7997 -18.7997 -18.7697 -18.7697 -18.4131 -18.4131 -18.3801 -18.3801 -18.3698 -18.3698 -18.3637 -18.3637 -12.8314 -12.8314 -12.7726 -12.7726 -12.7546 -12.7546 -12.7013 -12.7013 -5.9319 -5.9319 -5.8279 -5.8279 -5.6767 -5.6767 -5.6412 -5.6412 -5.6119 -5.6119 -5.3463 -5.3463 -5.3186 -5.3186 -5.1482 -5.1482 -4.4268 -4.4268 -4.3834 -4.3834 -4.2325 -4.2325 -4.1812 -4.1812 -4.1229 -4.1229 -4.1021 -4.1021 -3.9908 -3.9908 -3.9656 -3.9656 -3.7373 -3.7373 -3.6792 -3.6792 -3.6178 -3.6178 -3.4909 -3.4909 -3.3947 -3.3947 -3.3490 -3.3490 -3.2659 -3.2659 -3.1978 -3.1978 2.2035 2.2035 2.3527 2.3527 2.4631 2.4631 2.7194 2.7194 2.7895 2.7895 2.9866 2.9866 3.0543 3.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4371 ( 9208 PWs) bands (ev): -18.8846 -18.8846 -18.8846 -18.8846 -18.7841 -18.7841 -18.7841 -18.7841 -18.3974 -18.3974 -18.3974 -18.3974 -18.3658 -18.3658 -18.3658 -18.3658 -12.8018 -12.8018 -12.8018 -12.8018 -12.7277 -12.7277 -12.7277 -12.7277 -5.8158 -5.8158 -5.8158 -5.8158 -5.6417 -5.6417 -5.6417 -5.6417 -5.5848 -5.5848 -5.5848 -5.5848 -5.2423 -5.2423 -5.2423 -5.2423 -4.3093 -4.3093 -4.3093 -4.3093 -4.3055 -4.3055 -4.3055 -4.3055 -4.0492 -4.0492 -4.0492 -4.0492 -4.0072 -4.0072 -4.0072 -4.0072 -3.6193 -3.6193 -3.6193 -3.6193 -3.4973 -3.4973 -3.4973 -3.4973 -3.4770 -3.4770 -3.4770 -3.4770 -3.2850 -3.2850 -3.2850 -3.2850 2.2875 2.2875 2.2875 2.2875 2.6473 2.6473 2.6473 2.6473 2.8512 2.8512 2.8512 2.8512 3.1071 3.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2452-0.0000 ( 9180 PWs) bands (ev): -18.9244 -18.9244 -18.8269 -18.8269 -18.8114 -18.8114 -18.7716 -18.7716 -18.4118 -18.4118 -18.3726 -18.3726 -18.3722 -18.3722 -18.3719 -18.3719 -12.8324 -12.8324 -12.7773 -12.7773 -12.7501 -12.7501 -12.7005 -12.7005 -5.9177 -5.9177 -5.9025 -5.9025 -5.6849 -5.6849 -5.6702 -5.6702 -5.4858 -5.4858 -5.4819 -5.4819 -5.2228 -5.2228 -5.1800 -5.1800 -4.4326 -4.4326 -4.2931 -4.2931 -4.2842 -4.2842 -4.2413 -4.2413 -4.0992 -4.0992 -4.0429 -4.0429 -4.0048 -4.0048 -3.9864 -3.9864 -3.7501 -3.7501 -3.7157 -3.7157 -3.6145 -3.6145 -3.4425 -3.4425 -3.4129 -3.4129 -3.2970 -3.2970 -3.2473 -3.2473 -3.1887 -3.1887 2.2120 2.2120 2.3574 2.3574 2.4757 2.4757 2.6737 2.6737 2.8350 2.8350 2.8428 2.8428 3.1748 3.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2452 0.2186 ( 9210 PWs) bands (ev): -18.9086 -18.9086 -18.8289 -18.8289 -18.8184 -18.8184 -18.7792 -18.7792 -18.4068 -18.4068 -18.3790 -18.3790 -18.3727 -18.3727 -18.3702 -18.3702 -12.8202 -12.8202 -12.7659 -12.7659 -12.7620 -12.7620 -12.7116 -12.7116 -5.9010 -5.9010 -5.8490 -5.8490 -5.7523 -5.7523 -5.5789 -5.5789 -5.5730 -5.5730 -5.4262 -5.4262 -5.3069 -5.3069 -5.1565 -5.1565 -4.4497 -4.4497 -4.3165 -4.3165 -4.2417 -4.2417 -4.1781 -4.1781 -4.1523 -4.1523 -4.0840 -4.0840 -4.0205 -4.0205 -3.9448 -3.9448 -3.7035 -3.7035 -3.6684 -3.6684 -3.5875 -3.5875 -3.4716 -3.4716 -3.3941 -3.3941 -3.3361 -3.3361 -3.3168 -3.3168 -3.2198 -3.2198 2.2616 2.2616 2.3709 2.3709 2.5412 2.5412 2.6771 2.6771 2.7710 2.7710 2.8759 2.8759 3.1100 3.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2452-0.4371 ( 9212 PWs) bands (ev): -18.8696 -18.8696 -18.8696 -18.8696 -18.7984 -18.7984 -18.7984 -18.7984 -18.3936 -18.3936 -18.3936 -18.3936 -18.3709 -18.3709 -18.3709 -18.3709 -12.7909 -12.7909 -12.7909 -12.7909 -12.7385 -12.7385 -12.7385 -12.7385 -5.8475 -5.8475 -5.8458 -5.8458 -5.6945 -5.6945 -5.6936 -5.6936 -5.4944 -5.4944 -5.4920 -5.4920 -5.2401 -5.2401 -5.2383 -5.2383 -4.3635 -4.3635 -4.3632 -4.3632 -4.2784 -4.2784 -4.2775 -4.2775 -4.0567 -4.0567 -4.0559 -4.0559 -3.9915 -3.9915 -3.9909 -3.9909 -3.6218 -3.6218 -3.6168 -3.6168 -3.5280 -3.5280 -3.5248 -3.5248 -3.4308 -3.4308 -3.4280 -3.4280 -3.2937 -3.2937 -3.2907 -3.2907 2.3475 2.3475 2.3480 2.3480 2.6482 2.6482 2.6484 2.6484 2.8118 2.8118 2.8119 2.8119 3.0779 3.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4905 0.0000 ( 9194 PWs) bands (ev): -18.8760 -18.8760 -18.8760 -18.8760 -18.7909 -18.7909 -18.7909 -18.7909 -18.3928 -18.3928 -18.3928 -18.3928 -18.3724 -18.3724 -18.3724 -18.3724 -12.8049 -12.8049 -12.8049 -12.8049 -12.7251 -12.7251 -12.7251 -12.7251 -5.8804 -5.8804 -5.8788 -5.8788 -5.6340 -5.6340 -5.6338 -5.6338 -5.5768 -5.5768 -5.5758 -5.5758 -5.2351 -5.2351 -5.2331 -5.2331 -4.3458 -4.3458 -4.3444 -4.3444 -4.2450 -4.2450 -4.2419 -4.2419 -4.0569 -4.0569 -4.0565 -4.0565 -4.0082 -4.0082 -4.0075 -4.0075 -3.6824 -3.6824 -3.6808 -3.6808 -3.4849 -3.4849 -3.4832 -3.4832 -3.4220 -3.4220 -3.4211 -3.4211 -3.2295 -3.2295 -3.2280 -3.2280 2.3023 2.3023 2.3050 2.3050 2.6656 2.6656 2.6670 2.6670 2.7429 2.7429 2.7438 2.7438 3.1568 3.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4905 0.2186 ( 9186 PWs) bands (ev): -18.8637 -18.8637 -18.8637 -18.8637 -18.8034 -18.8034 -18.8034 -18.8034 -18.3900 -18.3900 -18.3900 -18.3900 -18.3754 -18.3754 -18.3754 -18.3754 -12.7930 -12.7930 -12.7930 -12.7930 -12.7366 -12.7366 -12.7366 -12.7366 -5.8649 -5.8649 -5.8636 -5.8636 -5.7222 -5.7222 -5.7218 -5.7218 -5.4591 -5.4591 -5.4581 -5.4581 -5.2497 -5.2497 -5.2478 -5.2478 -4.3820 -4.3820 -4.3820 -4.3820 -4.2239 -4.2239 -4.2228 -4.2228 -4.1033 -4.1033 -4.1031 -4.1031 -3.9714 -3.9714 -3.9711 -3.9711 -3.6536 -3.6536 -3.6523 -3.6523 -3.5139 -3.5139 -3.5137 -3.5137 -3.3979 -3.3979 -3.3973 -3.3973 -3.2714 -3.2714 -3.2700 -3.2700 2.3623 2.3623 2.3651 2.3651 2.6203 2.6203 2.6229 2.6229 2.7914 2.7914 2.7936 2.7936 3.0961 3.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4905-0.4371 ( 9196 PWs) bands (ev): -18.8337 -18.8337 -18.8337 -18.8337 -18.8337 -18.8337 -18.8337 -18.8337 -18.3828 -18.3828 -18.3828 -18.3828 -18.3828 -18.3828 -18.3828 -18.3828 -12.7646 -12.7646 -12.7646 -12.7646 -12.7646 -12.7646 -12.7646 -12.7646 -5.8118 -5.8118 -5.8100 -5.8100 -5.8094 -5.8094 -5.8094 -5.8094 -5.3222 -5.3222 -5.3222 -5.3222 -5.3209 -5.3209 -5.3180 -5.3180 -4.3453 -4.3453 -4.3447 -4.3447 -4.3445 -4.3445 -4.3443 -4.3443 -4.0086 -4.0086 -4.0082 -4.0082 -4.0077 -4.0077 -4.0074 -4.0074 -3.5857 -3.5857 -3.5849 -3.5849 -3.5810 -3.5810 -3.5788 -3.5788 -3.3492 -3.3492 -3.3462 -3.3462 -3.3442 -3.3442 -3.3438 -3.3438 2.4948 2.4948 2.4983 2.4983 2.4985 2.4985 2.5007 2.5007 2.9386 2.9389 2.9408 2.9408 2.9413 2.9436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 9178 PWs) bands (ev): -18.8926 -18.8926 -18.8246 -18.8246 -18.8132 -18.8132 -18.8079 -18.8079 -18.4004 -18.4004 -18.3831 -18.3831 -18.3729 -18.3729 -18.3694 -18.3694 -12.7959 -12.7959 -12.7642 -12.7642 -12.7621 -12.7621 -12.7375 -12.7375 -5.8126 -5.8126 -5.8000 -5.8000 -5.6964 -5.6964 -5.5860 -5.5860 -5.5700 -5.5700 -5.4858 -5.4858 -5.4136 -5.4136 -5.3075 -5.3075 -4.5464 -4.5464 -4.5089 -4.5089 -4.3734 -4.3734 -4.3449 -4.3449 -3.9541 -3.9541 -3.9439 -3.9439 -3.9147 -3.9147 -3.9126 -3.9126 -3.6104 -3.6104 -3.5447 -3.5447 -3.4957 -3.4957 -3.4169 -3.4169 -3.3787 -3.3787 -3.3397 -3.3397 -3.2531 -3.2531 -3.2319 -3.2319 2.3514 2.3514 2.4820 2.4820 2.6177 2.6177 2.6790 2.6790 2.6895 2.6895 2.7049 2.7050 2.7238 2.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2186 ( 9200 PWs) bands (ev): -18.8809 -18.8809 -18.8247 -18.8247 -18.8211 -18.8211 -18.8092 -18.8092 -18.3978 -18.3978 -18.3817 -18.3817 -18.3782 -18.3782 -18.3716 -18.3716 -12.7905 -12.7905 -12.7666 -12.7666 -12.7598 -12.7598 -12.7409 -12.7409 -5.8197 -5.8197 -5.7154 -5.7154 -5.7043 -5.7043 -5.6268 -5.6268 -5.5932 -5.5932 -5.5090 -5.5090 -5.4310 -5.4310 -5.3254 -5.3254 -4.4721 -4.4721 -4.4426 -4.4426 -4.3124 -4.3124 -4.2795 -4.2795 -4.0131 -4.0131 -4.0128 -4.0128 -3.9474 -3.9474 -3.9324 -3.9324 -3.5789 -3.5789 -3.5146 -3.5146 -3.4638 -3.4638 -3.4383 -3.4383 -3.3914 -3.3914 -3.3857 -3.3857 -3.3047 -3.3047 -3.2659 -3.2659 2.3772 2.3772 2.4932 2.4932 2.5429 2.5429 2.6099 2.6099 2.6771 2.6771 2.7955 2.7955 2.8059 2.8059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4371 ( 9218 PWs) bands (ev): -18.8526 -18.8526 -18.8526 -18.8526 -18.8141 -18.8141 -18.8141 -18.8141 -18.3894 -18.3894 -18.3894 -18.3894 -18.3771 -18.3771 -18.3771 -18.3771 -12.7781 -12.7781 -12.7781 -12.7781 -12.7499 -12.7499 -12.7499 -12.7499 -5.7384 -5.7384 -5.7384 -5.7384 -5.6960 -5.6960 -5.6960 -5.6960 -5.5538 -5.5538 -5.5538 -5.5538 -5.4007 -5.4007 -5.4007 -5.4007 -4.3016 -4.3016 -4.3016 -4.3016 -4.2970 -4.2970 -4.2970 -4.2970 -4.0442 -4.0442 -4.0442 -4.0442 -4.0226 -4.0226 -4.0226 -4.0226 -3.4948 -3.4948 -3.4948 -3.4948 -3.4465 -3.4465 -3.4465 -3.4465 -3.4177 -3.4177 -3.4177 -3.4177 -3.3460 -3.3460 -3.3460 -3.3460 2.4377 2.4377 2.4377 2.4377 2.5332 2.5332 2.5332 2.5332 2.7780 2.7780 2.7780 2.7781 2.9138 2.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2452-0.0000 ( 9205 PWs) bands (ev): -18.8792 -18.8792 -18.8211 -18.8211 -18.8191 -18.8191 -18.8131 -18.8131 -18.3980 -18.3980 -18.3829 -18.3829 -18.3760 -18.3760 -18.3759 -18.3759 -12.7911 -12.7911 -12.7687 -12.7687 -12.7583 -12.7583 -12.7408 -12.7408 -5.8512 -5.8512 -5.8390 -5.8390 -5.7652 -5.7652 -5.7018 -5.7018 -5.5069 -5.5069 -5.4049 -5.4049 -5.3072 -5.3072 -5.2994 -5.2994 -4.4972 -4.4972 -4.4243 -4.4243 -4.3502 -4.3502 -4.3312 -4.3312 -3.9836 -3.9836 -3.9630 -3.9630 -3.9473 -3.9473 -3.9334 -3.9334 -3.6109 -3.6109 -3.5343 -3.5343 -3.4898 -3.4898 -3.4285 -3.4285 -3.4050 -3.4050 -3.3284 -3.3284 -3.2917 -3.2917 -3.2621 -3.2621 2.2543 2.2543 2.4339 2.4339 2.4749 2.4749 2.5392 2.5392 2.7079 2.7079 2.9030 2.9030 2.9818 2.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2452 0.2186 ( 9188 PWs) bands (ev): -18.8691 -18.8691 -18.8223 -18.8223 -18.8197 -18.8197 -18.8181 -18.8181 -18.3962 -18.3962 -18.3829 -18.3829 -18.3806 -18.3806 -18.3774 -18.3774 -12.7859 -12.7859 -12.7641 -12.7641 -12.7626 -12.7626 -12.7444 -12.7444 -5.8704 -5.8704 -5.8232 -5.8232 -5.8052 -5.8052 -5.7280 -5.7280 -5.4674 -5.4674 -5.3917 -5.3917 -5.3243 -5.3243 -5.2477 -5.2477 -4.4533 -4.4533 -4.3760 -4.3760 -4.2883 -4.2883 -4.2691 -4.2691 -4.0489 -4.0489 -4.0361 -4.0361 -3.9986 -3.9986 -3.9434 -3.9434 -3.5978 -3.5978 -3.5474 -3.5474 -3.4916 -3.4916 -3.4589 -3.4589 -3.3907 -3.3907 -3.3530 -3.3530 -3.3176 -3.3176 -3.2671 -3.2671 2.2862 2.2862 2.4144 2.4144 2.4587 2.4587 2.4988 2.4988 2.7736 2.7736 2.9178 2.9178 3.0059 3.0059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2452-0.4371 ( 9198 PWs) bands (ev): -18.8452 -18.8452 -18.8452 -18.8452 -18.8178 -18.8178 -18.8177 -18.8177 -18.3899 -18.3899 -18.3899 -18.3899 -18.3809 -18.3809 -18.3809 -18.3809 -12.7738 -12.7738 -12.7738 -12.7738 -12.7538 -12.7538 -12.7538 -12.7538 -5.8522 -5.8522 -5.8512 -5.8512 -5.7990 -5.7990 -5.7984 -5.7984 -5.3900 -5.3900 -5.3886 -5.3886 -5.2843 -5.2843 -5.2830 -5.2830 -4.3080 -4.3080 -4.3077 -4.3077 -4.2438 -4.2438 -4.2435 -4.2435 -4.1004 -4.1004 -4.0992 -4.0992 -4.0466 -4.0466 -4.0458 -4.0458 -3.5608 -3.5608 -3.5560 -3.5560 -3.5164 -3.5164 -3.5117 -3.5117 -3.3595 -3.3595 -3.3562 -3.3562 -3.3179 -3.3179 -3.3147 -3.3147 2.3564 2.3564 2.3570 2.3570 2.4514 2.4514 2.4518 2.4518 2.8933 2.8934 2.8937 2.8937 3.0345 3.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4905 0.0000 ( 9194 PWs) bands (ev): -18.8480 -18.8480 -18.8480 -18.8480 -18.8153 -18.8153 -18.8153 -18.8153 -18.3890 -18.3890 -18.3890 -18.3890 -18.3809 -18.3809 -18.3809 -18.3809 -12.7797 -12.7797 -12.7797 -12.7797 -12.7493 -12.7493 -12.7493 -12.7493 -5.8763 -5.8763 -5.8747 -5.8747 -5.7943 -5.7943 -5.7930 -5.7930 -5.4140 -5.4140 -5.4115 -5.4115 -5.2592 -5.2592 -5.2566 -5.2566 -4.3786 -4.3786 -4.3781 -4.3781 -4.3278 -4.3278 -4.3260 -4.3260 -3.9953 -3.9953 -3.9951 -3.9951 -3.9780 -3.9780 -3.9777 -3.9777 -3.5666 -3.5666 -3.5632 -3.5632 -3.4787 -3.4787 -3.4762 -3.4762 -3.3903 -3.3903 -3.3865 -3.3865 -3.2878 -3.2878 -3.2846 -3.2846 2.2791 2.2791 2.2822 2.2822 2.4202 2.4202 2.4234 2.4234 2.9310 2.9310 2.9339 2.9339 3.1116 3.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4905 0.2186 ( 9186 PWs) bands (ev): -18.8423 -18.8423 -18.8423 -18.8423 -18.8190 -18.8190 -18.8190 -18.8190 -18.3892 -18.3892 -18.3892 -18.3892 -18.3833 -18.3833 -18.3833 -18.3833 -12.7748 -12.7748 -12.7748 -12.7748 -12.7533 -12.7533 -12.7533 -12.7533 -5.8927 -5.8927 -5.8914 -5.8914 -5.8391 -5.8391 -5.8381 -5.8381 -5.3361 -5.3361 -5.3341 -5.3341 -5.2331 -5.2331 -5.2308 -5.2308 -4.3570 -4.3570 -4.3564 -4.3564 -4.2631 -4.2631 -4.2619 -4.2619 -4.0807 -4.0807 -4.0803 -4.0803 -4.0037 -4.0037 -4.0035 -4.0035 -3.5815 -3.5815 -3.5794 -3.5794 -3.5295 -3.5295 -3.5279 -3.5279 -3.3554 -3.3554 -3.3526 -3.3526 -3.2926 -3.2926 -3.2902 -3.2902 2.2980 2.2980 2.3010 2.3010 2.3942 2.3942 2.3973 2.3973 2.9736 2.9736 2.9765 2.9765 3.1080 3.1093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4905-0.4371 ( 9200 PWs) bands (ev): -18.8296 -18.8296 -18.8296 -18.8296 -18.8296 -18.8296 -18.8296 -18.8296 -18.3876 -18.3876 -18.3876 -18.3876 -18.3876 -18.3876 -18.3875 -18.3875 -12.7636 -12.7636 -12.7636 -12.7636 -12.7636 -12.7636 -12.7636 -12.7636 -5.8924 -5.8924 -5.8907 -5.8907 -5.8906 -5.8906 -5.8904 -5.8904 -5.2372 -5.2372 -5.2370 -5.2370 -5.2368 -5.2368 -5.2333 -5.2333 -4.2513 -4.2513 -4.2509 -4.2509 -4.2503 -4.2503 -4.2498 -4.2498 -4.1168 -4.1168 -4.1160 -4.1160 -4.1155 -4.1155 -4.1148 -4.1148 -3.5834 -3.5834 -3.5827 -3.5827 -3.5794 -3.5794 -3.5762 -3.5762 -3.3182 -3.3182 -3.3135 -3.3135 -3.3129 -3.3129 -3.3124 -3.3124 2.3405 2.3405 2.3441 2.3441 2.3442 2.3442 2.3467 2.3467 3.0594 3.0599 3.0614 3.0614 3.0628 3.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.3117 ev ! total energy = -262.22114757 Ry Harris-Foulkes estimate = -262.22114757 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.31554087 Ry hartree contribution = 102.72097548 Ry xc contribution = -81.58437678 Ry ewald contribution = -122.04220540 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CN.save init_run : 4.01s CPU 4.14s WALL ( 1 calls) electrons : 84.46s CPU 85.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.57s CPU 3.66s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 74.90s CPU 75.81s WALL ( 9 calls) sum_band : 9.16s CPU 9.29s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 0.15s CPU 0.17s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 513 calls) cegterg : 73.91s CPU 74.72s WALL ( 243 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.37s WALL ( 243 calls) addusdens : 0.11s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 47.40s CPU 48.24s WALL ( 908 calls) s_psi : 2.30s CPU 2.28s WALL ( 908 calls) g_psi : 0.05s CPU 0.06s WALL ( 638 calls) cdiaghg : 20.18s CPU 20.25s WALL ( 881 calls) cegterg:over : 3.00s CPU 2.95s WALL ( 638 calls) cegterg:upda : 1.70s CPU 1.71s WALL ( 638 calls) cegterg:last : 0.61s CPU 0.64s WALL ( 243 calls) cdiaghg:chol : 0.71s CPU 0.72s WALL ( 881 calls) cdiaghg:inve : 0.45s CPU 0.49s WALL ( 881 calls) cdiaghg:para : 1.14s CPU 1.23s WALL ( 1762 calls) Called by h_psi: h_psi:vloc : 42.48s CPU 43.21s WALL ( 908 calls) h_psi:vnl : 4.77s CPU 4.90s WALL ( 908 calls) add_vuspsi : 1.94s CPU 2.01s WALL ( 908 calls) General routines calbec : 3.78s CPU 3.86s WALL ( 1151 calls) fft : 0.27s CPU 0.28s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 47.22s CPU 48.02s WALL ( 283776 calls) interpolate : 0.10s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 33.14s CPU 33.82s WALL ( 284146 calls) PWSCF : 1m35.60s CPU 1m39.21s WALL This run was terminated on: 10:23:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=