Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 36 10 1795 1324 204 Max 46 37 11 1800 1341 211 Sum 1635 1325 387 64689 47961 7467 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 647.5024 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 67.0000 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)= 6.859705 celldm(2)= 1.336088 celldm(3)= 1.501377 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 1.336088 0.000000 ) a(3) = ( 0.000000 0.000000 1.501377 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.748454 -0.000000 ) b(3) = ( 0.000000 0.000000 0.666055 ) 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 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 Na 9.00 22.98980 Na( 1.00) 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7506887 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7506887 ) 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 ) ( 0.0000000 ) 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 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7506887 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7506887 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1332110), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2664220), wk = 0.0083333 k( 4) = ( 0.0000000 0.1247423 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1247423 0.1332110), wk = 0.0166667 k( 6) = ( 0.0000000 0.1247423 0.2664220), wk = 0.0166667 k( 7) = ( 0.0000000 0.2494845 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2494845 0.1332110), wk = 0.0166667 k( 9) = ( 0.0000000 0.2494845 0.2664220), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3742268 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3742268 0.1332110), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3742268 0.2664220), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1332110), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2664220), wk = 0.0166667 k( 16) = ( 0.1250000 0.1247423 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1247423 0.1332110), wk = 0.0333333 k( 18) = ( 0.1250000 0.1247423 0.2664220), wk = 0.0333333 k( 19) = ( 0.1250000 0.2494845 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2494845 0.1332110), wk = 0.0333333 k( 21) = ( 0.1250000 0.2494845 0.2664220), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3742268 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3742268 0.1332110), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3742268 0.2664220), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1332110), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2664220), wk = 0.0166667 k( 28) = ( 0.2500000 0.1247423 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1247423 0.1332110), wk = 0.0333333 k( 30) = ( 0.2500000 0.1247423 0.2664220), wk = 0.0333333 k( 31) = ( 0.2500000 0.2494845 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2494845 0.1332110), wk = 0.0333333 k( 33) = ( 0.2500000 0.2494845 0.2664220), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3742268 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3742268 0.1332110), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3742268 0.2664220), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1332110), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2664220), wk = 0.0166667 k( 40) = ( 0.3750000 0.1247423 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1247423 0.1332110), wk = 0.0333333 k( 42) = ( 0.3750000 0.1247423 0.2664220), wk = 0.0333333 k( 43) = ( 0.3750000 0.2494845 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2494845 0.1332110), wk = 0.0333333 k( 45) = ( 0.3750000 0.2494845 0.2664220), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3742268 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3742268 0.1332110), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3742268 0.2664220), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1332110), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2664220), wk = 0.0083333 k( 52) = ( -0.5000000 0.1247423 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1247423 0.1332110), wk = 0.0166667 k( 54) = ( -0.5000000 0.1247423 0.2664220), wk = 0.0166667 k( 55) = ( -0.5000000 0.2494845 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2494845 0.1332110), wk = 0.0166667 k( 57) = ( -0.5000000 0.2494845 0.2664220), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3742268 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3742268 0.1332110), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3742268 0.2664220), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 64689 G-vectors FFT dimensions: ( 40, 54, 60) Smooth grid: 47961 G-vectors FFT dimensions: ( 36, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 342, 44) NL pseudopotentials 0.22 Mb ( 171, 84) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1797) G-vector shells 0.01 Mb ( 921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 342, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.11 Mb ( 84, 2, 44) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 35.98732, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 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 7.8 secs total energy = -260.20623489 Ry Harris-Foulkes estimate = -260.82059839 Ry estimated scf accuracy < 0.88151850 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -260.30871117 Ry Harris-Foulkes estimate = -260.64015666 Ry estimated scf accuracy < 0.62436666 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -260.45907595 Ry Harris-Foulkes estimate = -260.54485953 Ry estimated scf accuracy < 0.23076692 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 1.9 total cpu time spent up to now is 21.3 secs total energy = -260.49627403 Ry Harris-Foulkes estimate = -260.49643495 Ry estimated scf accuracy < 0.00137824 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-06, avg # of iterations = 2.8 total cpu time spent up to now is 26.6 secs total energy = -260.49660041 Ry Harris-Foulkes estimate = -260.49660618 Ry estimated scf accuracy < 0.00003831 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 31.6 secs total energy = -260.49661032 Ry Harris-Foulkes estimate = -260.49660962 Ry estimated scf accuracy < 0.00000104 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.9 total cpu time spent up to now is 37.4 secs total energy = -260.49661080 Ry Harris-Foulkes estimate = -260.49661072 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 42.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5953 PWs) bands (ev): -48.7457 -48.7457 -48.7450 -48.7450 -20.7968 -20.7968 -20.7856 -20.7856 -20.6324 -20.6324 -20.6191 -20.6191 -20.5949 -20.5949 -20.5879 -20.5879 -15.7146 -15.7146 -15.5796 -15.5796 -3.7994 -3.7994 -3.1300 -3.1300 -2.4748 -2.4748 -1.9257 -1.9257 -1.4208 -1.4208 -1.3634 -1.3634 -1.0978 -1.0978 -0.3886 -0.3886 5.4476 5.4476 7.1119 7.1119 7.9326 7.9326 8.2362 8.2362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1332 ( 5985 PWs) bands (ev): -48.7457 -48.7457 -48.7451 -48.7451 -20.7964 -20.7964 -20.7874 -20.7874 -20.6320 -20.6320 -20.6213 -20.6213 -20.5944 -20.5944 -20.5888 -20.5888 -15.6970 -15.6970 -15.5878 -15.5878 -3.7424 -3.7424 -3.2086 -3.2086 -2.4786 -2.4786 -2.1160 -2.1160 -1.3917 -1.3917 -1.1495 -1.1495 -1.1297 -1.1297 -0.4381 -0.4381 5.7016 5.7016 7.1821 7.1821 7.8443 7.8443 7.9239 7.9239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2664 ( 5981 PWs) bands (ev): -48.7455 -48.7455 -48.7453 -48.7453 -20.7946 -20.7946 -20.7911 -20.7911 -20.6300 -20.6300 -20.6258 -20.6258 -20.5928 -20.5928 -20.5906 -20.5906 -15.6556 -15.6556 -15.6138 -15.6138 -3.5894 -3.5894 -3.3894 -3.3894 -2.4643 -2.4643 -2.3528 -2.3528 -1.3137 -1.3137 -1.2141 -1.2141 -0.8308 -0.8308 -0.5850 -0.5850 6.3585 6.3585 7.1889 7.1889 7.3730 7.3730 7.6252 7.6252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1247-0.0000 ( 5984 PWs) bands (ev): -48.7457 -48.7457 -48.7451 -48.7451 -20.7964 -20.7964 -20.7867 -20.7867 -20.6321 -20.6321 -20.6206 -20.6206 -20.5946 -20.5946 -20.5886 -20.5886 -15.7031 -15.7031 -15.5834 -15.5834 -3.8684 -3.8684 -3.3971 -3.3971 -2.4082 -2.4082 -1.5675 -1.5675 -1.4420 -1.4420 -1.4014 -1.4014 -1.1200 -1.1200 -0.2800 -0.2800 5.4760 5.4760 7.1208 7.1208 7.8581 7.8581 7.8904 7.8904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1247 0.1332 ( 5978 PWs) bands (ev): -48.7456 -48.7456 -48.7452 -48.7452 -20.7962 -20.7962 -20.7882 -20.7882 -20.6318 -20.6318 -20.6224 -20.6224 -20.5941 -20.5941 -20.5892 -20.5892 -15.6869 -15.6869 -15.5900 -15.5900 -3.8381 -3.8381 -3.4658 -3.4658 -2.3834 -2.3834 -1.8405 -1.8405 -1.3757 -1.3757 -1.1497 -1.1497 -1.1400 -1.1400 -0.3460 -0.3460 5.6895 5.6895 7.1809 7.1809 7.5399 7.5399 7.7761 7.7761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1247 0.2664 ( 5998 PWs) bands (ev): -48.7455 -48.7455 -48.7453 -48.7453 -20.7949 -20.7949 -20.7919 -20.7919 -20.6303 -20.6303 -20.6267 -20.6267 -20.5926 -20.5926 -20.5907 -20.5907 -15.6492 -15.6492 -15.6121 -15.6121 -3.7499 -3.7499 -3.6127 -3.6127 -2.2928 -2.2928 -2.1083 -2.1083 -1.3073 -1.3073 -1.2205 -1.2205 -0.8051 -0.8051 -0.5292 -0.5292 6.2326 6.2326 6.9078 6.9078 7.3473 7.3473 7.5736 7.5736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2495-0.0000 ( 5980 PWs) bands (ev): -48.7455 -48.7455 -48.7452 -48.7452 -20.7950 -20.7950 -20.7894 -20.7894 -20.6307 -20.6307 -20.6239 -20.6239 -20.5936 -20.5936 -20.5901 -20.5901 -15.6759 -15.6759 -15.5950 -15.5950 -3.9864 -3.9864 -3.7555 -3.7555 -2.2244 -2.2244 -1.6505 -1.6505 -1.3486 -1.3486 -1.1783 -1.1783 -1.0050 -1.0050 -0.0938 -0.0938 5.5676 5.5676 7.1522 7.1522 7.3187 7.3187 7.7023 7.7023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2495 0.1332 ( 5995 PWs) bands (ev): -48.7455 -48.7455 -48.7453 -48.7453 -20.7953 -20.7953 -20.7907 -20.7907 -20.6309 -20.6309 -20.6255 -20.6255 -20.5932 -20.5932 -20.5903 -20.5903 -15.6633 -15.6633 -15.5978 -15.5978 -3.9946 -3.9946 -3.8103 -3.8103 -2.1596 -2.1596 -1.6922 -1.6922 -1.3325 -1.3325 -1.1947 -1.1947 -0.9269 -0.9269 -0.1901 -0.1901 5.6934 5.6934 7.0208 7.0208 7.1899 7.1899 7.6327 7.6327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2495 0.2664 ( 5977 PWs) bands (ev): -48.7454 -48.7454 -48.7453 -48.7453 -20.7952 -20.7952 -20.7933 -20.7933 -20.6305 -20.6305 -20.6284 -20.6284 -20.5920 -20.5920 -20.5908 -20.5908 -15.6351 -15.6351 -15.6100 -15.6100 -3.9863 -3.9863 -3.9172 -3.9172 -2.0008 -2.0008 -1.8205 -1.8205 -1.2901 -1.2901 -1.2375 -1.2375 -0.7114 -0.7114 -0.4307 -0.4307 6.0382 6.0382 6.5166 6.5166 7.3021 7.3021 7.4698 7.4698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3742 0.0000 ( 6000 PWs) bands (ev): -48.7454 -48.7454 -48.7454 -48.7454 -20.7926 -20.7926 -20.7925 -20.7925 -20.6279 -20.6279 -20.6278 -20.6278 -20.5920 -20.5920 -20.5920 -20.5920 -15.6572 -15.6572 -15.6059 -15.6059 -4.0282 -4.0282 -3.9075 -3.9075 -2.0260 -2.0260 -1.8614 -1.8614 -1.2959 -1.2959 -1.2337 -1.2337 -0.7380 -0.7380 -0.0252 -0.0252 5.6414 5.6414 7.0479 7.0479 7.1797 7.1798 7.6141 7.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3742 0.1332 ( 6000 PWs) bands (ev): -48.7454 -48.7454 -48.7454 -48.7454 -20.7935 -20.7935 -20.7933 -20.7933 -20.6288 -20.6288 -20.6286 -20.6286 -20.5918 -20.5918 -20.5918 -20.5918 -15.6473 -15.6473 -15.6058 -15.6058 -4.0542 -4.0542 -3.9535 -3.9535 -1.9488 -1.9488 -1.8321 -1.8321 -1.2896 -1.2896 -1.2393 -1.2393 -0.7232 -0.7232 -0.1370 -0.1370 5.7126 5.7126 6.8133 6.8133 7.2043 7.2043 7.5534 7.5534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3742 0.2664 ( 5976 PWs) bands (ev): -48.7454 -48.7454 -48.7454 -48.7454 -20.7948 -20.7948 -20.7947 -20.7947 -20.6300 -20.6300 -20.6299 -20.6299 -20.5914 -20.5914 -20.5913 -20.5913 -15.6265 -15.6265 -15.6106 -15.6106 -4.0798 -4.0798 -4.0397 -4.0397 -1.8186 -1.8186 -1.7860 -1.7860 -1.2734 -1.2734 -1.2542 -1.2542 -0.6285 -0.6285 -0.3968 -0.3968 5.9627 5.9627 6.3672 6.3672 7.2840 7.2840 7.4159 7.4159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 5966 PWs) bands (ev): -48.7456 -48.7456 -48.7449 -48.7449 -20.7970 -20.7970 -20.7867 -20.7867 -20.6314 -20.6314 -20.6191 -20.6191 -20.5979 -20.5979 -20.5914 -20.5914 -15.6978 -15.6978 -15.5730 -15.5730 -3.7581 -3.7581 -3.1359 -3.1359 -2.4182 -2.4182 -2.0074 -2.0074 -1.5667 -1.5667 -1.3853 -1.3853 -1.0492 -1.0492 -0.3692 -0.3692 5.5508 5.5508 6.8785 6.8785 7.6509 7.6509 8.1495 8.1495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1332 ( 5981 PWs) bands (ev): -48.7455 -48.7455 -48.7450 -48.7450 -20.7967 -20.7967 -20.7883 -20.7883 -20.6311 -20.6311 -20.6212 -20.6212 -20.5973 -20.5973 -20.5921 -20.5921 -15.6812 -15.6812 -15.5802 -15.5802 -3.7046 -3.7046 -3.2069 -3.2069 -2.4352 -2.4352 -2.1573 -2.1573 -1.5235 -1.5235 -1.2827 -1.2827 -1.0138 -1.0138 -0.4212 -0.4212 5.7454 5.7454 7.0005 7.0005 7.3916 7.3916 8.0653 8.0653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2664 ( 5979 PWs) bands (ev): -48.7453 -48.7453 -48.7452 -48.7452 -20.7951 -20.7951 -20.7919 -20.7919 -20.6295 -20.6295 -20.6256 -20.6256 -20.5957 -20.5957 -20.5937 -20.5937 -15.6423 -15.6423 -15.6037 -15.6037 -3.5612 -3.5612 -3.3742 -3.3742 -2.4435 -2.4435 -2.3572 -2.3572 -1.4192 -1.4192 -1.3052 -1.3052 -0.8012 -0.8012 -0.5713 -0.5713 6.2350 6.2350 6.8394 6.8394 7.3328 7.3328 7.7541 7.7541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1247-0.0000 ( 5976 PWs) bands (ev): -48.7455 -48.7455 -48.7450 -48.7450 -20.7966 -20.7966 -20.7877 -20.7877 -20.6310 -20.6310 -20.6204 -20.6204 -20.5976 -20.5976 -20.5920 -20.5920 -15.6874 -15.6874 -15.5768 -15.5768 -3.8247 -3.8247 -3.3882 -3.3882 -2.3546 -2.3546 -1.7126 -1.7126 -1.5424 -1.5424 -1.4557 -1.4557 -1.0261 -1.0261 -0.2630 -0.2630 5.5599 5.5599 6.8460 6.8460 7.5110 7.5110 7.8055 7.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1247 0.1332 ( 5991 PWs) bands (ev): -48.7455 -48.7455 -48.7450 -48.7450 -20.7964 -20.7964 -20.7892 -20.7892 -20.6310 -20.6310 -20.6224 -20.6224 -20.5970 -20.5970 -20.5925 -20.5925 -15.6721 -15.6721 -15.5825 -15.5825 -3.7943 -3.7943 -3.4487 -3.4487 -2.3461 -2.3461 -1.9006 -1.9006 -1.5061 -1.5061 -1.3301 -1.3301 -0.9700 -0.9700 -0.3284 -0.3284 5.7318 5.7318 6.9468 6.9468 7.2099 7.2099 7.7826 7.7826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1247 0.2664 ( 5982 PWs) bands (ev): -48.7453 -48.7453 -48.7452 -48.7452 -20.7953 -20.7953 -20.7925 -20.7925 -20.6296 -20.6296 -20.6264 -20.6264 -20.5955 -20.5955 -20.5938 -20.5938 -15.6367 -15.6367 -15.6025 -15.6025 -3.7086 -3.7086 -3.5810 -3.5810 -2.2875 -2.2875 -2.1340 -2.1340 -1.4175 -1.4175 -1.3280 -1.3280 -0.7526 -0.7526 -0.5059 -0.5059 6.1588 6.1588 6.6879 6.6879 7.2202 7.2202 7.5548 7.5548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2495-0.0000 ( 6005 PWs) bands (ev): -48.7454 -48.7454 -48.7451 -48.7451 -20.7953 -20.7953 -20.7902 -20.7902 -20.6298 -20.6298 -20.6236 -20.6236 -20.5966 -20.5966 -20.5934 -20.5934 -15.6629 -15.6629 -15.5881 -15.5881 -3.9396 -3.9396 -3.7281 -3.7281 -2.1801 -2.1801 -1.6449 -1.6449 -1.4928 -1.4928 -1.4044 -1.4044 -0.8450 -0.8450 -0.0785 -0.0785 5.6127 5.6127 6.7653 6.7653 7.2416 7.2416 7.2695 7.2695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2495 0.1332 ( 5992 PWs) bands (ev): -48.7454 -48.7454 -48.7451 -48.7451 -20.7955 -20.7955 -20.7914 -20.7914 -20.6301 -20.6301 -20.6251 -20.6251 -20.5961 -20.5961 -20.5934 -20.5934 -15.6509 -15.6509 -15.5903 -15.5903 -3.9432 -3.9432 -3.7746 -3.7746 -2.1348 -2.1348 -1.7033 -1.7033 -1.4704 -1.4704 -1.3937 -1.3937 -0.7891 -0.7891 -0.1662 -0.1662 5.7321 5.7321 6.8344 6.8344 6.8679 6.8679 7.4079 7.4079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2495 0.2664 ( 5984 PWs) bands (ev): -48.7453 -48.7453 -48.7452 -48.7452 -20.7955 -20.7955 -20.7938 -20.7938 -20.6299 -20.6299 -20.6280 -20.6280 -20.5951 -20.5951 -20.5940 -20.5940 -15.6243 -15.6243 -15.6011 -15.6011 -3.9303 -3.9303 -3.8672 -3.8672 -2.0107 -2.0107 -1.8457 -1.8457 -1.4258 -1.4258 -1.3933 -1.3933 -0.6208 -0.6208 -0.3813 -0.3813 6.0349 6.0349 6.4283 6.4283 7.0360 7.0360 7.2751 7.2751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3742 0.0000 ( 6014 PWs) bands (ev): -48.7453 -48.7453 -48.7453 -48.7453 -20.7933 -20.7933 -20.7928 -20.7928 -20.6273 -20.6273 -20.6271 -20.6271 -20.5954 -20.5954 -20.5948 -20.5948 -15.6459 -15.6459 -15.5985 -15.5985 -3.9814 -3.9814 -3.8718 -3.8718 -1.9934 -1.9934 -1.8391 -1.8391 -1.4485 -1.4485 -1.3758 -1.3758 -0.6646 -0.6646 -0.0066 -0.0066 5.6656 5.6656 6.7068 6.7068 6.9774 6.9774 7.1816 7.1816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3742 0.1332 ( 6012 PWs) bands (ev): -48.7453 -48.7453 -48.7453 -48.7453 -20.7940 -20.7940 -20.7936 -20.7936 -20.6282 -20.6282 -20.6279 -20.6279 -20.5951 -20.5951 -20.5946 -20.5946 -15.6365 -15.6365 -15.5980 -15.5980 -4.0011 -4.0011 -3.9099 -3.9099 -1.9343 -1.9343 -1.8197 -1.8197 -1.4490 -1.4490 -1.3902 -1.3902 -0.6390 -0.6390 -0.1041 -0.1041 5.7502 5.7502 6.6999 6.6999 6.7817 6.7817 7.2574 7.2574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3742 0.2664 ( 5990 PWs) bands (ev): -48.7452 -48.7452 -48.7452 -48.7452 -20.7953 -20.7953 -20.7948 -20.7948 -20.6295 -20.6295 -20.6293 -20.6293 -20.5947 -20.5947 -20.5942 -20.5942 -15.6167 -15.6167 -15.6019 -15.6019 -4.0192 -4.0192 -3.9829 -3.9829 -1.8250 -1.8250 -1.7885 -1.7885 -1.4504 -1.4504 -1.4270 -1.4270 -0.5331 -0.5331 -0.3269 -0.3269 5.9870 5.9870 6.3195 6.3195 6.9554 6.9554 7.1563 7.1563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5974 PWs) bands (ev): -48.7452 -48.7452 -48.7446 -48.7446 -20.7973 -20.7973 -20.7898 -20.7898 -20.6289 -20.6289 -20.6198 -20.6198 -20.6044 -20.6044 -20.5995 -20.5995 -15.6547 -15.6547 -15.5591 -15.5591 -3.6457 -3.6457 -3.1626 -3.1626 -2.2606 -2.2606 -2.1974 -2.1974 -1.8951 -1.8951 -1.4585 -1.4585 -0.9073 -0.9073 -0.3492 -0.3492 5.8494 5.8494 6.4326 6.4326 7.0448 7.0448 7.8800 7.8800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1332 ( 5979 PWs) bands (ev): -48.7451 -48.7451 -48.7447 -48.7447 -20.7973 -20.7973 -20.7911 -20.7911 -20.6291 -20.6291 -20.6217 -20.6217 -20.6038 -20.6038 -20.5997 -20.5997 -15.6409 -15.6409 -15.5635 -15.5635 -3.6027 -3.6027 -3.2134 -3.2134 -2.3437 -2.3437 -2.2852 -2.2852 -1.7841 -1.7841 -1.4062 -1.4062 -0.8916 -0.8916 -0.4068 -0.4068 5.7833 5.7833 6.7276 6.7276 6.7802 6.7802 7.9884 7.9884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2664 ( 5997 PWs) bands (ev): -48.7450 -48.7450 -48.7448 -48.7448 -20.7965 -20.7965 -20.7940 -20.7940 -20.6285 -20.6285 -20.6256 -20.6256 -20.6023 -20.6023 -20.6007 -20.6007 -15.6094 -15.6094 -15.5798 -15.5798 -3.4881 -3.4881 -3.3404 -3.3404 -2.4310 -2.4310 -2.4087 -2.4087 -1.5939 -1.5939 -1.4342 -1.4342 -0.7656 -0.7656 -0.5642 -0.5642 5.8823 5.8823 6.2318 6.2318 7.3955 7.3955 7.8765 7.8765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247-0.0000 ( 5980 PWs) bands (ev): -48.7451 -48.7451 -48.7447 -48.7447 -20.7969 -20.7969 -20.7905 -20.7905 -20.6286 -20.6286 -20.6208 -20.6208 -20.6041 -20.6041 -20.5998 -20.5998 -15.6475 -15.6475 -15.5626 -15.5626 -3.7094 -3.7094 -3.3754 -3.3754 -2.2065 -2.2065 -1.9827 -1.9827 -1.8590 -1.8590 -1.5067 -1.5067 -0.8459 -0.8459 -0.2521 -0.2521 5.8036 5.8036 6.3188 6.3188 6.8359 6.8359 7.5496 7.5496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247 0.1332 ( 5989 PWs) bands (ev): -48.7451 -48.7451 -48.7447 -48.7447 -20.7970 -20.7970 -20.7917 -20.7917 -20.6289 -20.6289 -20.6225 -20.6225 -20.6036 -20.6036 -20.6000 -20.6000 -15.6347 -15.6347 -15.5660 -15.5660 -3.6797 -3.6797 -3.4137 -3.4137 -2.2734 -2.2734 -2.0844 -2.0844 -1.7589 -1.7589 -1.4623 -1.4623 -0.8121 -0.8121 -0.3152 -0.3152 5.7627 5.7627 6.5596 6.5596 6.6153 6.6153 7.6662 7.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247 0.2664 ( 5992 PWs) bands (ev): -48.7450 -48.7450 -48.7448 -48.7448 -20.7965 -20.7965 -20.7943 -20.7943 -20.6286 -20.6286 -20.6261 -20.6261 -20.6023 -20.6023 -20.6007 -20.6007 -15.6058 -15.6058 -15.5795 -15.5795 -3.6029 -3.6029 -3.5040 -3.5040 -2.3184 -2.3184 -2.2432 -2.2432 -1.5966 -1.5966 -1.4761 -1.4761 -0.6779 -0.6779 -0.4799 -0.4799 5.8566 5.8566 6.1470 6.1470 7.1563 7.1563 7.5812 7.5812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2495-0.0000 ( 6019 PWs) bands (ev): -48.7450 -48.7450 -48.7448 -48.7448 -20.7961 -20.7961 -20.7922 -20.7922 -20.6278 -20.6278 -20.6232 -20.6232 -20.6033 -20.6033 -20.6005 -20.6005 -15.6300 -15.6300 -15.5726 -15.5726 -3.8218 -3.8218 -3.6656 -3.6656 -2.0606 -2.0606 -1.7871 -1.7871 -1.7352 -1.7352 -1.6414 -1.6414 -0.6631 -0.6631 -0.0786 -0.0786 5.7481 5.7481 6.0927 6.0927 6.5150 6.5150 7.0140 7.0140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2495 0.1332 ( 6004 PWs) bands (ev): -48.7450 -48.7450 -48.7448 -48.7448 -20.7963 -20.7963 -20.7932 -20.7932 -20.6282 -20.6282 -20.6246 -20.6246 -20.6028 -20.6028 -20.6006 -20.6006 -15.6198 -15.6198 -15.5733 -15.5733 -3.8132 -3.8132 -3.6893 -3.6893 -2.0957 -2.0957 -1.8315 -1.8315 -1.7165 -1.7165 -1.6163 -1.6163 -0.6160 -0.6160 -0.1465 -0.1465 5.7510 5.7510 6.2797 6.2797 6.3281 6.3281 7.1490 7.1490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2495 0.2664 ( 6005 PWs) bands (ev): -48.7450 -48.7450 -48.7449 -48.7449 -20.7965 -20.7965 -20.7952 -20.7952 -20.6285 -20.6285 -20.6272 -20.6272 -20.6020 -20.6020 -20.6010 -20.6010 -15.5977 -15.5977 -15.5799 -15.5799 -3.7869 -3.7869 -3.7412 -3.7412 -2.0872 -2.0872 -1.9791 -1.9791 -1.6406 -1.6406 -1.6086 -1.6086 -0.4867 -0.4867 -0.3093 -0.3093 5.8350 5.8350 6.0178 6.0178 6.7510 6.7510 7.1051 7.1051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3742 0.0000 ( 6024 PWs) bands (ev): -48.7449 -48.7449 -48.7449 -48.7449 -20.7946 -20.7946 -20.7940 -20.7940 -20.6260 -20.6260 -20.6257 -20.6257 -20.6023 -20.6023 -20.6014 -20.6014 -15.6177 -15.6177 -15.5812 -15.5812 -3.8666 -3.8666 -3.7867 -3.7867 -1.9100 -1.9100 -1.7873 -1.7873 -1.7365 -1.7365 -1.6773 -1.6773 -0.5374 -0.5374 -0.0060 -0.0060 5.7444 5.7444 5.9771 5.9771 6.3912 6.3912 6.7685 6.7685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3742 0.1332 ( 6008 PWs) bands (ev): -48.7449 -48.7449 -48.7449 -48.7449 -20.7953 -20.7953 -20.7946 -20.7946 -20.6269 -20.6269 -20.6265 -20.6265 -20.6021 -20.6021 -20.6013 -20.6013 -15.6094 -15.6094 -15.5799 -15.5799 -3.8686 -3.8686 -3.8028 -3.8028 -1.9173 -1.9173 -1.7961 -1.7961 -1.7262 -1.7262 -1.7035 -1.7035 -0.4976 -0.4976 -0.0725 -0.0725 5.7667 5.7667 6.1643 6.1643 6.1947 6.1947 6.9120 6.9120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3742 0.2664 ( 5994 PWs) bands (ev): -48.7449 -48.7449 -48.7449 -48.7449 -20.7963 -20.7963 -20.7956 -20.7956 -20.6282 -20.6282 -20.6280 -20.6280 -20.6018 -20.6018 -20.6011 -20.6011 -15.5925 -15.5925 -15.5812 -15.5812 -3.8640 -3.8640 -3.8381 -3.8381 -1.8819 -1.8819 -1.8046 -1.8046 -1.7667 -1.7667 -1.7426 -1.7426 -0.3842 -0.3842 -0.2250 -0.2250 5.8457 5.8457 5.9777 5.9777 6.5609 6.5609 6.8851 6.8851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 6014 PWs) bands (ev): -48.7447 -48.7447 -48.7444 -48.7444 -20.7976 -20.7976 -20.7936 -20.7936 -20.6265 -20.6265 -20.6217 -20.6217 -20.6099 -20.6099 -20.6069 -20.6069 -15.6041 -15.6041 -15.5522 -15.5522 -3.4939 -3.4939 -3.2291 -3.2291 -2.3625 -2.3625 -2.2121 -2.2121 -2.0372 -2.0372 -1.5967 -1.5967 -0.7081 -0.7081 -0.3882 -0.3882 6.1216 6.1216 6.3096 6.3096 6.4648 6.4648 7.4301 7.4301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1332 ( 6011 PWs) bands (ev): -48.7447 -48.7447 -48.7445 -48.7445 -20.7979 -20.7979 -20.7946 -20.7946 -20.6274 -20.6274 -20.6235 -20.6235 -20.6091 -20.6091 -20.6066 -20.6066 -15.5945 -15.5945 -15.5525 -15.5525 -3.4681 -3.4681 -3.2530 -3.2530 -2.4273 -2.4273 -2.3690 -2.3690 -1.8523 -1.8523 -1.5310 -1.5310 -0.7361 -0.7361 -0.4486 -0.4486 5.7103 5.7103 6.1306 6.1306 6.9285 6.9285 7.7147 7.7147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2664 ( 5989 PWs) bands (ev): -48.7446 -48.7446 -48.7445 -48.7445 -20.7979 -20.7979 -20.7965 -20.7965 -20.6282 -20.6282 -20.6266 -20.6266 -20.6076 -20.6076 -20.6064 -20.6064 -15.5739 -15.5739 -15.5578 -15.5578 -3.4007 -3.4007 -3.3180 -3.3180 -2.5147 -2.5147 -2.5035 -2.5035 -1.6226 -1.6226 -1.4880 -1.4880 -0.7320 -0.7320 -0.5990 -0.5990 5.5418 5.5418 5.7093 5.7093 7.5911 7.5911 7.8994 7.8994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1247-0.0000 ( 6013 PWs) bands (ev): -48.7447 -48.7447 -48.7444 -48.7444 -20.7973 -20.7973 -20.7940 -20.7940 -20.6264 -20.6264 -20.6224 -20.6224 -20.6095 -20.6095 -20.6069 -20.6069 -15.6007 -15.6007 -15.5547 -15.5547 -3.5663 -3.5663 -3.3880 -3.3880 -2.2076 -2.2076 -2.1514 -2.1514 -2.0000 -2.0000 -1.6147 -1.6147 -0.6393 -0.6393 -0.3046 -0.3046 5.9355 5.9355 6.1824 6.1824 6.2273 6.2273 7.1403 7.1403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1247 0.1332 ( 6003 PWs) bands (ev): -48.7447 -48.7447 -48.7445 -48.7445 -20.7977 -20.7977 -20.7948 -20.7948 -20.6272 -20.6272 -20.6239 -20.6239 -20.6089 -20.6089 -20.6067 -20.6067 -15.5917 -15.5917 -15.5544 -15.5544 -3.5410 -3.5410 -3.3981 -3.3981 -2.3099 -2.3099 -2.2880 -2.2880 -1.8268 -1.8268 -1.5673 -1.5673 -0.6458 -0.6458 -0.3603 -0.3603 5.6314 5.6314 5.9667 5.9667 6.6912 6.6912 7.3929 7.3929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1247 0.2664 ( 6003 PWs) bands (ev): -48.7446 -48.7446 -48.7445 -48.7445 -20.7979 -20.7979 -20.7967 -20.7967 -20.6280 -20.6280 -20.6267 -20.6267 -20.6077 -20.6077 -20.6068 -20.6068 -15.5726 -15.5726 -15.5583 -15.5583 -3.4835 -3.4835 -3.4298 -3.4298 -2.4313 -2.4313 -2.4101 -2.4101 -1.6396 -1.6396 -1.5424 -1.5424 -0.6128 -0.6128 -0.4932 -0.4932 5.5025 5.5025 5.6361 5.6361 7.2930 7.2930 7.5747 7.5747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2495-0.0000 ( 5999 PWs) bands (ev): -48.7446 -48.7446 -48.7445 -48.7445 -20.7968 -20.7968 -20.7947 -20.7947 -20.6260 -20.6260 -20.6237 -20.6237 -20.6087 -20.6087 -20.6068 -20.6068 -15.5924 -15.5924 -15.5613 -15.5613 -3.6931 -3.6931 -3.6144 -3.6144 -2.0331 -2.0331 -2.0051 -2.0051 -1.9042 -1.9042 -1.6721 -1.6721 -0.4826 -0.4826 -0.1505 -0.1505 5.6061 5.6061 5.8579 5.8579 5.9763 5.9763 6.6692 6.6692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2495 0.1332 ( 6014 PWs) bands (ev): -48.7446 -48.7446 -48.7445 -48.7445 -20.7972 -20.7972 -20.7955 -20.7955 -20.6267 -20.6267 -20.6248 -20.6248 -20.6085 -20.6085 -20.6070 -20.6070 -15.5848 -15.5848 -15.5596 -15.5596 -3.6708 -3.6708 -3.6094 -3.6094 -2.1591 -2.1591 -2.0770 -2.0770 -1.7999 -1.7999 -1.6763 -1.6763 -0.4540 -0.4540 -0.1893 -0.1893 5.4861 5.4861 5.7027 5.7027 6.3147 6.3147 6.8834 6.8834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2495 0.2664 ( 6002 PWs) bands (ev): -48.7446 -48.7446 -48.7445 -48.7445 -20.7976 -20.7976 -20.7969 -20.7969 -20.6275 -20.6275 -20.6267 -20.6267 -20.6080 -20.6080 -20.6074 -20.6074 -15.5694 -15.5694 -15.5598 -15.5598 -3.6281 -3.6281 -3.6064 -3.6064 -2.2511 -2.2511 -2.2043 -2.2043 -1.7233 -1.7233 -1.6929 -1.6929 -0.3790 -0.3790 -0.2803 -0.2803 5.4435 5.4435 5.5210 5.5210 6.8208 6.8208 7.0611 7.0611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3742-0.0000 ( 6012 PWs) bands (ev): -48.7446 -48.7446 -48.7446 -48.7446 -20.7961 -20.7961 -20.7956 -20.7956 -20.6253 -20.6253 -20.6250 -20.6250 -20.6080 -20.6080 -20.6072 -20.6072 -15.5864 -15.5864 -15.5665 -15.5665 -3.7481 -3.7481 -3.7072 -3.7072 -1.9680 -1.9680 -1.9390 -1.9390 -1.8130 -1.8130 -1.7439 -1.7439 -0.3929 -0.3929 -0.0820 -0.0820 5.4560 5.4560 5.7083 5.7083 5.8964 5.8964 6.4592 6.4592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3742 0.1332 ( 6002 PWs) bands (ev): -48.7446 -48.7446 -48.7446 -48.7446 -20.7966 -20.7966 -20.7961 -20.7961 -20.6261 -20.6261 -20.6256 -20.6256 -20.6080 -20.6080 -20.6073 -20.6073 -15.5798 -15.5798 -15.5637 -15.5637 -3.7287 -3.7287 -3.6959 -3.6959 -2.0324 -2.0324 -1.9822 -1.9822 -1.8067 -1.8067 -1.7761 -1.7761 -0.3526 -0.3526 -0.1078 -0.1078 5.4159 5.4159 5.5977 5.5977 6.1635 6.1635 6.6567 6.6567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3742 0.2664 ( 5984 PWs) bands (ev): -48.7446 -48.7446 -48.7446 -48.7446 -20.7974 -20.7974 -20.7969 -20.7969 -20.6271 -20.6271 -20.6269 -20.6269 -20.6081 -20.6081 -20.6076 -20.6076 -15.5672 -15.5672 -15.5611 -15.5611 -3.6930 -3.6930 -3.6807 -3.6807 -2.0948 -2.0948 -2.0641 -2.0641 -1.8270 -1.8270 -1.8259 -1.8259 -0.2636 -0.2636 -0.1741 -0.1741 5.4249 5.4249 5.4810 5.4810 6.6173 6.6173 6.8318 6.8318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6002 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7965 -20.7965 -20.7965 -20.7965 -20.6244 -20.6244 -20.6244 -20.6244 -20.6105 -20.6105 -20.6105 -20.6105 -15.5661 -15.5661 -15.5661 -15.5661 -3.3440 -3.3440 -3.3440 -3.3440 -2.3824 -2.3824 -2.3824 -2.3824 -1.7992 -1.7992 -1.7992 -1.7992 -0.5150 -0.5150 -0.5150 -0.5150 6.1247 6.1247 6.1247 6.1247 6.8687 6.8687 6.8687 6.8687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1332 ( 6002 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7972 -20.7972 -20.7971 -20.7971 -20.6259 -20.6259 -20.6258 -20.6258 -20.6098 -20.6098 -20.6098 -20.6098 -15.5615 -15.5615 -15.5614 -15.5614 -3.3411 -3.3411 -3.3410 -3.3410 -2.4624 -2.4624 -2.4624 -2.4624 -1.6975 -1.6975 -1.6970 -1.6970 -0.5686 -0.5686 -0.5684 -0.5684 5.7740 5.7740 5.7747 5.7747 7.3140 7.3140 7.3150 7.3150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2664 ( 5988 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7982 -20.7982 -20.7981 -20.7981 -20.6279 -20.6279 -20.6279 -20.6279 -20.6088 -20.6088 -20.6088 -20.6088 -15.5539 -15.5539 -15.5539 -15.5539 -3.3361 -3.3361 -3.3361 -3.3361 -2.5647 -2.5647 -2.5647 -2.5647 -1.5448 -1.5448 -1.5446 -1.5446 -0.6698 -0.6698 -0.6696 -0.6696 5.4572 5.4572 5.4574 5.4574 7.7932 7.7932 7.7937 7.7937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1247 0.0000 ( 6026 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7966 -20.7966 -20.7966 -20.7966 -20.6246 -20.6246 -20.6246 -20.6246 -20.6103 -20.6103 -20.6103 -20.6103 -15.5663 -15.5663 -15.5663 -15.5663 -3.4496 -3.4496 -3.4496 -3.4496 -2.2802 -2.2802 -2.2802 -2.2802 -1.7869 -1.7869 -1.7869 -1.7869 -0.4424 -0.4424 -0.4424 -0.4424 5.8952 5.8952 5.8952 5.8952 6.6522 6.6522 6.6522 6.6522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1247 0.1332 ( 6018 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7972 -20.7972 -20.7971 -20.7971 -20.6259 -20.6259 -20.6257 -20.6257 -20.6099 -20.6099 -20.6098 -20.6098 -15.5617 -15.5617 -15.5616 -15.5616 -3.4367 -3.4367 -3.4367 -3.4367 -2.3741 -2.3741 -2.3741 -2.3741 -1.7012 -1.7012 -1.7010 -1.7010 -0.4805 -0.4805 -0.4803 -0.4803 5.6368 5.6368 5.6374 5.6374 7.0263 7.0263 7.0270 7.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1247 0.2664 ( 5994 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7981 -20.7981 -20.7980 -20.7980 -20.6277 -20.6277 -20.6276 -20.6276 -20.6092 -20.6092 -20.6091 -20.6091 -15.5541 -15.5541 -15.5541 -15.5541 -3.4143 -3.4143 -3.4143 -3.4143 -2.4945 -2.4945 -2.4945 -2.4945 -1.5907 -1.5907 -1.5906 -1.5906 -0.5463 -0.5463 -0.5462 -0.5462 5.3956 5.3956 5.3959 5.3959 7.4692 7.4692 7.4695 7.4695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2495 0.0000 ( 6010 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7966 -20.7966 -20.7966 -20.7966 -20.6250 -20.6250 -20.6250 -20.6250 -20.6098 -20.6098 -20.6098 -20.6098 -15.5667 -15.5667 -15.5667 -15.5667 -3.6171 -3.6171 -3.6171 -3.6171 -2.1158 -2.1158 -2.1158 -2.1158 -1.7617 -1.7617 -1.7617 -1.7617 -0.2991 -0.2991 -0.2991 -0.2991 5.5190 5.5190 5.5190 5.5190 6.2950 6.2950 6.2950 6.2950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2495 0.1332 ( 6006 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7971 -20.7971 -20.7970 -20.7970 -20.6260 -20.6260 -20.6256 -20.6256 -20.6099 -20.6099 -20.6097 -20.6097 -15.5620 -15.5620 -15.5620 -15.5620 -3.5933 -3.5933 -3.5933 -3.5933 -2.2014 -2.2014 -2.2012 -2.2012 -1.7392 -1.7392 -1.7390 -1.7390 -0.3021 -0.3021 -0.3020 -0.3020 5.3999 5.3999 5.4005 5.4005 6.5782 6.5782 6.5787 6.5787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2495 0.2664 ( 5992 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7979 -20.7979 -20.7979 -20.7979 -20.6271 -20.6271 -20.6269 -20.6269 -20.6099 -20.6099 -20.6098 -20.6098 -15.5545 -15.5545 -15.5545 -15.5545 -3.5519 -3.5519 -3.5519 -3.5519 -2.3204 -2.3204 -2.3203 -2.3203 -1.7250 -1.7250 -1.7249 -1.7249 -0.3062 -0.3062 -0.3062 -0.3062 5.2940 5.2940 5.2943 5.2943 6.9689 6.9689 6.9691 6.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3742 0.0000 ( 6012 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7966 -20.7966 -20.7966 -20.7966 -20.6253 -20.6253 -20.6253 -20.6253 -20.6095 -20.6095 -20.6095 -20.6095 -15.5668 -15.5668 -15.5668 -15.5668 -3.6878 -3.6878 -3.6878 -3.6878 -2.0446 -2.0446 -2.0446 -2.0446 -1.7489 -1.7489 -1.7489 -1.7489 -0.2286 -0.2286 -0.2286 -0.2286 5.3586 5.3586 5.3586 5.3586 6.1412 6.1412 6.1412 6.1412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3742 0.1332 ( 6004 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7971 -20.7971 -20.7970 -20.7970 -20.6260 -20.6260 -20.6256 -20.6256 -20.6098 -20.6098 -20.6096 -20.6096 -15.5622 -15.5622 -15.5622 -15.5622 -3.6608 -3.6608 -3.6607 -3.6607 -2.0976 -2.0976 -2.0970 -2.0970 -1.7861 -1.7861 -1.7854 -1.7854 -0.2125 -0.2125 -0.2123 -0.2123 5.2967 5.2967 5.2973 5.2973 6.3892 6.3892 6.3897 6.3897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3742 0.2664 ( 5988 PWs) bands (ev): -48.7444 -48.7444 -48.7444 -48.7444 -20.7979 -20.7979 -20.7978 -20.7978 -20.6268 -20.6268 -20.6266 -20.6266 -20.6103 -20.6103 -20.6101 -20.6101 -15.5547 -15.5547 -15.5547 -15.5547 -3.6137 -3.6137 -3.6137 -3.6137 -2.1845 -2.1845 -2.1841 -2.1841 -1.8438 -1.8438 -1.8435 -1.8435 -0.1890 -0.1890 -0.1889 -0.1889 5.2546 5.2546 5.2549 5.2549 6.7542 6.7542 6.7543 6.7543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1339 ev ! total energy = -260.49661084 Ry Harris-Foulkes estimate = -260.49661083 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.08444579 Ry hartree contribution = 104.17647987 Ry xc contribution = -50.10465285 Ry ewald contribution = -127.48399207 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaCN.save init_run : 1.69s CPU 1.78s WALL ( 1 calls) electrons : 38.33s CPU 39.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 33.41s CPU 34.58s WALL ( 8 calls) sum_band : 4.76s CPU 4.85s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.10s CPU 0.10s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 1020 calls) cegterg : 32.42s CPU 32.88s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.22s WALL ( 480 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 23.43s CPU 23.72s WALL ( 1610 calls) s_psi : 0.58s CPU 0.65s WALL ( 1610 calls) g_psi : 0.08s CPU 0.07s WALL ( 1070 calls) cdiaghg : 6.06s CPU 6.08s WALL ( 1550 calls) cegterg:over : 1.13s CPU 1.14s WALL ( 1070 calls) cegterg:upda : 0.85s CPU 0.90s WALL ( 1070 calls) cegterg:last : 0.42s CPU 0.40s WALL ( 480 calls) cdiaghg:chol : 0.42s CPU 0.38s WALL ( 1550 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 1550 calls) cdiaghg:para : 0.34s CPU 0.36s WALL ( 3100 calls) Called by h_psi: h_psi:vloc : 21.33s CPU 21.73s WALL ( 1610 calls) h_psi:vnl : 2.02s CPU 1.89s WALL ( 1610 calls) add_vuspsi : 0.90s CPU 0.75s WALL ( 1610 calls) General routines calbec : 1.42s CPU 1.45s WALL ( 2090 calls) fft : 0.05s CPU 0.06s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 23.82s CPU 24.22s WALL ( 276148 calls) interpolate : 0.02s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 8.89s CPU 9.14s WALL ( 276479 calls) PWSCF : 43.76s CPU 50.85s WALL This run was terminated on: 17: 9:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=