Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 6:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 31 9 1138 1111 175 Max 33 32 10 1141 1128 180 Sum 1171 1145 341 41035 40313 6413 bravais-lattice index = 14 lattice parameter (alat) = 5.5874 a.u. unit-cell volume = 416.8992 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 5.587353 celldm(2)= 1.453377 celldm(3)= 1.644502 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 1.453377 0.000000 ) a(3) = ( 0.000000 0.000000 1.644502 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.688053 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608087 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7266885 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8222512 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7266885 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8222512 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7266885 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8222512 ) 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 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7266885 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8222512 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 0.1216173), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2432347), wk = 0.0083333 k( 4) = ( 0.0000000 0.1146754 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1146754 0.1216173), wk = 0.0166667 k( 6) = ( 0.0000000 0.1146754 0.2432347), wk = 0.0166667 k( 7) = ( 0.0000000 0.2293509 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2293509 0.1216173), wk = 0.0166667 k( 9) = ( 0.0000000 0.2293509 0.2432347), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3440263 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3440263 0.1216173), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3440263 0.2432347), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1216173), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2432347), wk = 0.0166667 k( 16) = ( 0.1250000 0.1146754 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1146754 0.1216173), wk = 0.0333333 k( 18) = ( 0.1250000 0.1146754 0.2432347), wk = 0.0333333 k( 19) = ( 0.1250000 0.2293509 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2293509 0.1216173), wk = 0.0333333 k( 21) = ( 0.1250000 0.2293509 0.2432347), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3440263 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3440263 0.1216173), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3440263 0.2432347), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1216173), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2432347), wk = 0.0166667 k( 28) = ( 0.2500000 0.1146754 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1146754 0.1216173), wk = 0.0333333 k( 30) = ( 0.2500000 0.1146754 0.2432347), wk = 0.0333333 k( 31) = ( 0.2500000 0.2293509 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2293509 0.1216173), wk = 0.0333333 k( 33) = ( 0.2500000 0.2293509 0.2432347), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3440263 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3440263 0.1216173), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3440263 0.2432347), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1216173), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2432347), wk = 0.0166667 k( 40) = ( 0.3750000 0.1146754 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1146754 0.1216173), wk = 0.0333333 k( 42) = ( 0.3750000 0.1146754 0.2432347), wk = 0.0333333 k( 43) = ( 0.3750000 0.2293509 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2293509 0.1216173), wk = 0.0333333 k( 45) = ( 0.3750000 0.2293509 0.2432347), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3440263 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3440263 0.1216173), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3440263 0.2432347), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1216173), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2432347), wk = 0.0083333 k( 52) = ( -0.5000000 0.1146754 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1146754 0.1216173), wk = 0.0166667 k( 54) = ( -0.5000000 0.1146754 0.2432347), wk = 0.0166667 k( 55) = ( -0.5000000 0.2293509 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2293509 0.1216173), wk = 0.0166667 k( 57) = ( -0.5000000 0.2293509 0.2432347), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3440263 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3440263 0.1216173), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3440263 0.2432347), 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: 41035 G-vectors FFT dimensions: ( 36, 48, 54) Smooth grid: 40313 G-vectors FFT dimensions: ( 32, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 292, 68) NL pseudopotentials 0.29 Mb ( 146, 132) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1140) G-vector shells 0.00 Mb ( 586) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 292, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.27 Mb ( 132, 2, 68) Arrays for rho mixing 0.42 Mb ( 3456, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 55.99712, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.9 secs total energy = -465.41992178 Ry Harris-Foulkes estimate = -473.88927733 Ry estimated scf accuracy < 10.45107504 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 35.9 secs total energy = -463.00557261 Ry Harris-Foulkes estimate = -489.52542033 Ry estimated scf accuracy < 88.82160882 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 50.3 secs total energy = -471.85423656 Ry Harris-Foulkes estimate = -472.03832855 Ry estimated scf accuracy < 0.44147093 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-04, avg # of iterations = 4.9 total cpu time spent up to now is 62.6 secs total energy = -471.88606304 Ry Harris-Foulkes estimate = -471.90922418 Ry estimated scf accuracy < 0.05278745 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-05, avg # of iterations = 4.2 total cpu time spent up to now is 78.4 secs total energy = -471.90381817 Ry Harris-Foulkes estimate = -471.91135183 Ry estimated scf accuracy < 0.02250225 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 1.1 total cpu time spent up to now is 85.7 secs total energy = -471.90342341 Ry Harris-Foulkes estimate = -471.90592359 Ry estimated scf accuracy < 0.00459263 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-06, avg # of iterations = 4.4 total cpu time spent up to now is 100.5 secs total energy = -471.90550747 Ry Harris-Foulkes estimate = -471.90618032 Ry estimated scf accuracy < 0.00201885 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 1.3 total cpu time spent up to now is 108.1 secs total energy = -471.90535597 Ry Harris-Foulkes estimate = -471.90563973 Ry estimated scf accuracy < 0.00067303 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.2 total cpu time spent up to now is 120.3 secs total energy = -471.90558201 Ry Harris-Foulkes estimate = -471.90559007 Ry estimated scf accuracy < 0.00002686 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 5.5 total cpu time spent up to now is 133.2 secs total energy = -471.90558399 Ry Harris-Foulkes estimate = -471.90558917 Ry estimated scf accuracy < 0.00000998 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 3.5 total cpu time spent up to now is 145.6 secs total energy = -471.90558715 Ry Harris-Foulkes estimate = -471.90558748 Ry estimated scf accuracy < 0.00000119 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.9 total cpu time spent up to now is 155.9 secs total energy = -471.90558711 Ry Harris-Foulkes estimate = -471.90558728 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 3.7 total cpu time spent up to now is 168.4 secs total energy = -471.90558725 Ry Harris-Foulkes estimate = -471.90558726 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 5.4 total cpu time spent up to now is 181.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5047 PWs) bands (ev): -58.5681 -58.5681 -58.5607 -58.5607 -30.6941 -30.6941 -30.6654 -30.6654 -29.7727 -29.7727 -29.7498 -29.7498 -29.6489 -29.6489 -29.6028 -29.6028 -11.8835 -11.8835 -10.8813 -10.8813 -7.6829 -7.6829 -7.5608 -7.5608 -2.2201 -2.2201 -1.1221 -1.1221 4.3477 4.3477 5.4538 5.4538 5.4544 5.4544 6.3234 6.3234 6.5689 6.5689 6.6753 6.6753 7.0111 7.0111 8.2171 8.2171 8.3232 8.3232 8.4094 8.4094 11.4314 11.4314 12.0904 12.0904 12.1854 12.1854 12.7675 12.7675 12.8621 12.8621 13.0162 13.0162 13.8418 13.8418 14.6483 14.6483 15.5437 15.5437 15.6222 15.6222 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1216 ( 5016 PWs) bands (ev): -58.5650 -58.5650 -58.5590 -58.5590 -30.6912 -30.6912 -30.6679 -30.6679 -29.7702 -29.7702 -29.7515 -29.7515 -29.6445 -29.6445 -29.6074 -29.6074 -11.7753 -11.7753 -10.9537 -10.9537 -7.7220 -7.7220 -7.6038 -7.6038 -2.1045 -2.1045 -1.2294 -1.2294 4.6217 4.6217 5.4806 5.4806 5.4998 5.4998 6.3920 6.3920 6.5727 6.5727 6.6553 6.6553 7.1182 7.1182 7.8086 7.8086 7.8728 7.8728 8.2306 8.2306 11.5943 11.5943 12.2096 12.2096 12.3792 12.3792 12.8318 12.8318 12.9374 12.9374 13.1125 13.1125 14.1421 14.1421 14.6112 14.6112 15.4589 15.4589 15.5212 15.5212 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 0.0787 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2432 ( 5002 PWs) bands (ev): -58.5631 -58.5631 -58.5592 -58.5592 -30.6838 -30.6838 -30.6752 -30.6752 -29.7639 -29.7639 -29.7569 -29.7569 -29.6339 -29.6339 -29.6200 -29.6200 -11.4973 -11.4973 -11.1768 -11.1768 -7.7546 -7.7546 -7.6976 -7.6976 -1.8257 -1.8257 -1.4994 -1.4994 5.3429 5.3429 5.5385 5.5385 5.6309 5.6309 6.3785 6.3785 6.5868 6.5868 6.6170 6.6170 6.9464 6.9464 7.2391 7.2391 7.4140 7.4140 7.8298 7.8298 11.9357 11.9357 12.1821 12.1821 12.6797 12.6797 12.7194 12.7194 13.2274 13.2274 13.2762 13.2762 14.7616 14.7616 14.8333 14.8333 15.3069 15.3069 15.3278 15.3278 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 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 0.1147-0.0000 ( 5039 PWs) bands (ev): -58.5687 -58.5687 -58.5586 -58.5586 -30.6920 -30.6920 -30.6677 -30.6677 -29.7710 -29.7710 -29.7516 -29.7516 -29.6457 -29.6457 -29.6065 -29.6065 -11.7827 -11.7827 -10.8880 -10.8880 -7.7647 -7.7647 -7.7172 -7.7172 -2.0220 -2.0220 -1.1447 -1.1447 4.3031 4.3031 5.3941 5.3941 5.7831 5.7831 6.4551 6.4551 6.5099 6.5099 6.6036 6.6036 7.2138 7.2138 7.7441 7.7441 8.0346 8.0346 8.3731 8.3731 11.6088 11.6088 12.2784 12.2784 12.3085 12.3085 12.8563 12.8563 12.9658 12.9658 13.0829 13.0829 14.0574 14.0574 14.7256 14.7256 15.4475 15.4475 15.5346 15.5346 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 0.9998 0.9998 0.4302 0.4302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1147 0.1216 ( 5032 PWs) bands (ev): -58.5655 -58.5655 -58.5609 -58.5609 -30.6900 -30.6900 -30.6698 -30.6698 -29.7695 -29.7695 -29.7533 -29.7533 -29.6424 -29.6424 -29.6101 -29.6101 -11.6800 -11.6800 -10.9441 -10.9441 -7.8310 -7.8310 -7.7485 -7.7485 -1.9082 -1.9082 -1.2094 -1.2094 4.4252 4.4252 5.4476 5.4476 5.8440 5.8440 6.4563 6.4563 6.5397 6.5397 6.5775 6.5775 7.1390 7.1390 7.3152 7.3152 8.1214 8.1214 8.2476 8.2476 11.7307 11.7307 12.1575 12.1575 12.5526 12.5526 12.8879 12.8879 12.9753 12.9753 13.2100 13.2100 14.0612 14.0612 14.8614 14.8614 15.3131 15.3131 15.5540 15.5540 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 0.9995 0.9995 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1147 0.2432 ( 5024 PWs) bands (ev): -58.5636 -58.5636 -58.5621 -58.5621 -30.6839 -30.6839 -30.6762 -30.6762 -29.7648 -29.7648 -29.7584 -29.7584 -29.6328 -29.6328 -29.6205 -29.6205 -11.4200 -11.4200 -11.1312 -11.1312 -7.8911 -7.8911 -7.8410 -7.8410 -1.6518 -1.6518 -1.3914 -1.3914 4.8122 4.8122 5.3139 5.3139 6.0248 6.0248 6.2748 6.2748 6.4738 6.4738 6.5204 6.5204 7.0366 7.0366 7.5836 7.5836 7.6307 7.6307 7.9358 7.9358 12.0073 12.0073 12.1613 12.1613 12.7274 12.7274 12.8418 12.8418 13.0800 13.0800 13.2706 13.2706 14.4486 14.4486 15.0205 15.0205 15.2632 15.2632 15.4230 15.4230 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 0.4821 0.4821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2294-0.0000 ( 5011 PWs) bands (ev): -58.5644 -58.5644 -58.5586 -58.5586 -30.6869 -30.6869 -30.6728 -30.6728 -29.7668 -29.7668 -29.7556 -29.7556 -29.6379 -29.6379 -29.6151 -29.6151 -11.5150 -11.5150 -10.9628 -10.9628 -7.9906 -7.9906 -7.9482 -7.9482 -1.6315 -1.6315 -1.2072 -1.2072 4.4278 4.4278 5.3948 5.3948 6.2888 6.2888 6.3452 6.3452 6.4567 6.4567 6.7540 6.7540 6.9489 6.9489 7.4367 7.4367 7.5801 7.5801 8.2299 8.2299 11.9791 11.9791 12.4045 12.4045 12.7081 12.7081 13.0712 13.0712 13.1249 13.1249 13.2162 13.2162 14.4305 14.4305 15.0095 15.0095 15.2611 15.2611 15.3361 15.3361 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 0.6396 0.6396 0.0333 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2294 0.1216 ( 5024 PWs) bands (ev): -58.5647 -58.5647 -58.5606 -58.5606 -30.6859 -30.6859 -30.6744 -30.6744 -29.7667 -29.7667 -29.7573 -29.7573 -29.6355 -29.6355 -29.6172 -29.6172 -11.4311 -11.4311 -10.9727 -10.9727 -8.0738 -8.0738 -8.0013 -8.0013 -1.5191 -1.5191 -1.1820 -1.1820 4.3093 4.3093 5.2287 5.2287 6.3296 6.3296 6.3386 6.3386 6.4223 6.4223 6.6337 6.6337 6.9238 6.9238 7.6726 7.6726 7.7460 7.7460 8.2039 8.2039 12.0453 12.0453 12.2552 12.2552 12.8034 12.8034 12.9481 12.9481 13.2386 13.2386 13.2695 13.2695 14.1594 14.1594 15.0617 15.0617 15.2104 15.2104 15.3785 15.3786 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 0.9999 0.9999 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 0.2294 0.2432 ( 5036 PWs) bands (ev): -58.5638 -58.5638 -58.5635 -58.5635 -30.6830 -30.6830 -30.6784 -30.6784 -29.7653 -29.7653 -29.7614 -29.7614 -29.6294 -29.6294 -29.6223 -29.6223 -11.2322 -11.2322 -11.0492 -11.0492 -8.1698 -8.1698 -8.1255 -8.1255 -1.3017 -1.3017 -1.1763 -1.1763 4.3043 4.3043 4.6838 4.6838 6.3208 6.3208 6.3566 6.3566 6.4410 6.4410 6.5266 6.5266 7.3202 7.3202 7.7612 7.7612 7.8848 7.8848 8.0919 8.0919 12.1022 12.1022 12.1478 12.1478 12.9344 12.9344 12.9804 12.9804 13.1176 13.1176 13.2572 13.2572 14.1878 14.1878 14.7376 14.7376 15.3257 15.3257 15.3434 15.3434 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 0.9993 0.9993 0.0556 0.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3440 0.0000 ( 5012 PWs) bands (ev): -58.5616 -58.5616 -58.5616 -58.5616 -30.6800 -30.6800 -30.6800 -30.6800 -29.7613 -29.7613 -29.7613 -29.7613 -29.6270 -29.6270 -29.6270 -29.6270 -11.1902 -11.1902 -11.1902 -11.1902 -8.0793 -8.0793 -8.0793 -8.0793 -1.3426 -1.3426 -1.3426 -1.3426 4.9355 4.9355 4.9355 4.9355 6.3477 6.3477 6.3477 6.3477 6.6663 6.6663 6.6663 6.6663 6.9259 6.9259 6.9259 6.9259 7.9485 7.9485 7.9485 7.9485 12.3128 12.3128 12.3128 12.3128 13.0350 13.0350 13.0350 13.0350 13.2412 13.2412 13.2412 13.2412 14.8353 14.8353 14.8353 14.8353 15.1906 15.1906 15.1906 15.1906 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 0.9621 0.9621 0.9621 0.9621 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 = 0.0000-0.3440 0.1216 ( 5020 PWs) bands (ev): -58.5623 -58.5623 -58.5623 -58.5623 -30.6803 -30.6803 -30.6803 -30.6803 -29.7623 -29.7623 -29.7623 -29.7623 -29.6264 -29.6264 -29.6264 -29.6264 -11.1445 -11.1445 -11.1445 -11.1445 -8.1592 -8.1592 -8.1592 -8.1592 -1.2500 -1.2500 -1.2500 -1.2500 4.6320 4.6320 4.6320 4.6320 6.3182 6.3182 6.3182 6.3182 6.7477 6.7477 6.7477 6.7477 7.1268 7.1268 7.1268 7.1268 8.0032 8.0032 8.0032 8.0032 12.2685 12.2685 12.2685 12.2685 13.1150 13.1150 13.1150 13.1150 13.1464 13.1464 13.1464 13.1464 14.6309 14.6309 14.6309 14.6309 15.2945 15.2945 15.2945 15.2945 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 0.0663 0.0663 0.0663 0.0663 0.0070 0.0070 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3440 0.2432 ( 5004 PWs) bands (ev): -58.5609 -58.5609 -58.5609 -58.5609 -30.6806 -30.6806 -30.6806 -30.6806 -29.7637 -29.7637 -29.7637 -29.7637 -29.6250 -29.6250 -29.6250 -29.6250 -11.0659 -11.0659 -11.0659 -11.0659 -8.2913 -8.2913 -8.2913 -8.2913 -1.0957 -1.0957 -1.0957 -1.0957 4.2422 4.2422 4.2422 4.2422 6.2742 6.2742 6.2742 6.2742 6.7235 6.7235 6.7235 6.7235 7.5163 7.5163 7.5163 7.5163 8.0898 8.0898 8.0898 8.0898 12.1372 12.1372 12.1372 12.1372 12.9582 12.9582 12.9582 12.9582 13.4522 13.4522 13.4522 13.4522 14.2169 14.2169 14.2169 14.2169 15.3194 15.3194 15.3194 15.3194 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 0.9999 0.9999 0.9999 0.9999 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 = 0.1250-0.0000-0.0000 ( 5024 PWs) bands (ev): -58.5637 -58.5637 -58.5575 -58.5575 -30.7006 -30.7006 -30.6745 -30.6745 -29.7836 -29.7836 -29.7610 -29.7610 -29.6449 -29.6449 -29.6017 -29.6017 -11.7974 -11.7974 -10.8652 -10.8652 -7.6873 -7.6873 -7.5757 -7.5757 -2.1241 -2.1241 -1.1082 -1.1082 4.5163 4.5163 5.3268 5.3268 5.5309 5.5309 6.0917 6.0917 6.5687 6.5687 6.7821 6.7821 6.7965 6.7965 7.8328 7.8328 8.1050 8.1050 8.1322 8.1322 11.6362 11.6362 12.2036 12.2036 12.3771 12.3771 12.7974 12.7974 12.8975 12.8975 13.0507 13.0507 14.0301 14.0301 14.7627 14.7627 15.4087 15.4087 15.5349 15.5349 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 0.8895 0.8895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1216 ( 5024 PWs) bands (ev): -58.5628 -58.5628 -58.5585 -58.5585 -30.6983 -30.6983 -30.6771 -30.6771 -29.7815 -29.7815 -29.7631 -29.7631 -29.6413 -29.6413 -29.6062 -29.6062 -11.6935 -11.6935 -10.9284 -10.9284 -7.7298 -7.7298 -7.6204 -7.6204 -2.0109 -2.0109 -1.2017 -1.2017 4.7423 4.7423 5.3822 5.3822 5.5544 5.5544 6.0929 6.0929 6.4794 6.4794 6.8317 6.8317 6.9913 6.9913 7.3122 7.3122 7.8164 7.8164 8.1012 8.1012 11.7589 11.7589 12.3881 12.3881 12.4525 12.4525 12.7910 12.7910 13.0007 13.0007 13.1510 13.1510 14.2323 14.2323 14.7430 14.7430 15.3237 15.3237 15.3922 15.3922 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 0.9969 0.9969 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2432 ( 5044 PWs) bands (ev): -58.5627 -58.5627 -58.5620 -58.5620 -30.6924 -30.6924 -30.6839 -30.6839 -29.7762 -29.7762 -29.7691 -29.7691 -29.6317 -29.6317 -29.6178 -29.6178 -11.4289 -11.4289 -11.1298 -11.1298 -7.7696 -7.7696 -7.7160 -7.7160 -1.7434 -1.7434 -1.4418 -1.4418 5.3639 5.3639 5.5160 5.5160 5.5835 5.5835 6.0565 6.0565 6.3936 6.3936 6.4656 6.4656 7.0086 7.0086 7.2368 7.2368 7.3851 7.3851 7.7363 7.7363 12.0354 12.0354 12.3095 12.3095 12.7617 12.7617 12.8229 12.8229 13.1702 13.1702 13.2738 13.2738 14.7389 14.7389 14.9195 14.9195 15.1236 15.1236 15.1408 15.1408 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1147-0.0000 ( 5024 PWs) bands (ev): -58.5640 -58.5640 -58.5570 -58.5570 -30.6989 -30.6989 -30.6765 -30.6765 -29.7820 -29.7820 -29.7628 -29.7628 -29.6423 -29.6423 -29.6050 -29.6050 -11.7062 -11.7062 -10.8781 -10.8781 -7.7570 -7.7570 -7.7048 -7.7048 -1.9566 -1.9566 -1.1327 -1.1327 4.4703 4.4703 5.3907 5.3907 5.7069 5.7069 6.2285 6.2285 6.4494 6.4494 6.6276 6.6276 7.0195 7.0195 7.5984 7.5984 7.9248 7.9248 8.0766 8.0766 11.7310 11.7310 12.3428 12.3428 12.5101 12.5101 12.8736 12.8736 12.9096 12.9096 12.9974 12.9974 14.2505 14.2505 14.8448 14.8448 15.3413 15.3413 15.4489 15.4489 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1147 0.1216 ( 5023 PWs) bands (ev): -58.5638 -58.5638 -58.5574 -58.5574 -30.6969 -30.6969 -30.6788 -30.6788 -29.7804 -29.7804 -29.7649 -29.7649 -29.6388 -29.6388 -29.6088 -29.6088 -11.6078 -11.6078 -10.9262 -10.9262 -7.8206 -7.8206 -7.7417 -7.7417 -1.8458 -1.8458 -1.1906 -1.1906 4.5511 4.5511 5.4464 5.4464 5.7710 5.7710 6.1688 6.1688 6.3940 6.3940 6.6778 6.6778 7.0721 7.0721 7.2134 7.2134 7.8763 7.8763 8.0704 8.0704 11.8668 11.8668 12.3109 12.3109 12.6811 12.6811 12.7655 12.7655 13.0875 13.0875 13.1105 13.1105 14.2259 14.2259 14.8743 14.8743 15.2359 15.2359 15.4456 15.4456 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 0.3498 0.3498 0.0898 0.0898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1147 0.2432 ( 5025 PWs) bands (ev): -58.5625 -58.5625 -58.5592 -58.5592 -30.6916 -30.6916 -30.6846 -30.6846 -29.7759 -29.7759 -29.7702 -29.7702 -29.6300 -29.6300 -29.6184 -29.6184 -11.3611 -11.3611 -11.0932 -11.0932 -7.8837 -7.8837 -7.8368 -7.8368 -1.5995 -1.5995 -1.3559 -1.3559 4.8634 4.8634 5.3350 5.3350 5.8421 5.8421 5.8873 5.8873 6.5227 6.5227 6.7138 6.7138 7.0098 7.0098 7.4138 7.4138 7.4377 7.4377 7.7975 7.7975 12.1421 12.1421 12.3208 12.3208 12.7661 12.7661 12.8526 12.8526 13.1591 13.1591 13.2156 13.2156 14.5429 14.5429 14.9586 14.9586 15.1353 15.1353 15.2407 15.2407 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2294-0.0000 ( 5022 PWs) bands (ev): -58.5630 -58.5630 -58.5578 -58.5578 -30.6946 -30.6946 -30.6814 -30.6814 -29.7782 -29.7782 -29.7672 -29.7672 -29.6348 -29.6348 -29.6134 -29.6134 -11.4650 -11.4650 -10.9599 -10.9599 -7.9349 -7.9349 -7.9107 -7.9107 -1.6153 -1.6153 -1.2023 -1.2023 4.5502 4.5502 5.3787 5.3787 6.0474 6.0474 6.2453 6.2453 6.4596 6.4596 6.6466 6.6466 7.1414 7.1414 7.2567 7.2567 7.5011 7.5011 7.9160 7.9160 12.0226 12.0226 12.5512 12.5512 12.6629 12.6629 12.9812 12.9812 13.0743 13.0743 13.0940 13.0940 14.5167 14.5167 14.9695 14.9695 15.1800 15.1800 15.3307 15.3307 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 0.9992 0.9992 0.5866 0.5866 0.2500 0.2500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2294 0.1216 ( 5031 PWs) bands (ev): -58.5630 -58.5630 -58.5595 -58.5595 -30.6936 -30.6936 -30.6829 -30.6829 -29.7779 -29.7779 -29.7689 -29.7689 -29.6328 -29.6328 -29.6153 -29.6153 -11.3851 -11.3851 -10.9661 -10.9661 -8.0184 -8.0184 -7.9599 -7.9599 -1.5106 -1.5106 -1.1838 -1.1838 4.4260 4.4260 5.2218 5.2218 6.0580 6.0580 6.1239 6.1239 6.5027 6.5027 6.7972 6.7972 6.9670 6.9670 7.3650 7.3650 7.7702 7.7702 7.8500 7.8500 12.1160 12.1160 12.4109 12.4109 12.6924 12.6924 12.9501 12.9501 13.0685 13.0685 13.2610 13.2610 14.3823 14.3823 14.8737 14.8737 15.2445 15.2445 15.3620 15.3620 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 0.9999 0.9999 0.6845 0.6845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2294 0.2432 ( 5034 PWs) bands (ev): -58.5629 -58.5629 -58.5599 -58.5599 -30.6906 -30.6906 -30.6866 -30.6866 -29.7760 -29.7760 -29.7728 -29.7728 -29.6270 -29.6270 -29.6205 -29.6205 -11.1979 -11.1979 -11.0308 -11.0308 -8.1154 -8.1154 -8.0779 -8.0779 -1.3078 -1.3078 -1.1872 -1.1872 4.3987 4.3987 4.7304 4.7304 6.0150 6.0150 6.0484 6.0484 6.6684 6.6684 6.8340 6.8340 7.2403 7.2403 7.5081 7.5081 7.6831 7.6831 7.8312 7.8312 12.2799 12.2799 12.3256 12.3256 12.6950 12.6950 12.8497 12.8497 13.1743 13.1743 13.3361 13.3361 14.3688 14.3688 14.7885 14.7885 15.1459 15.1459 15.3239 15.3239 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3440 0.0000 ( 5012 PWs) bands (ev): -58.5598 -58.5598 -58.5598 -58.5598 -30.6899 -30.6899 -30.6861 -30.6861 -29.7735 -29.7735 -29.7720 -29.7720 -29.6258 -29.6258 -29.6228 -29.6228 -11.1724 -11.1724 -11.1722 -11.1722 -8.0184 -8.0184 -8.0127 -8.0127 -1.3446 -1.3446 -1.3439 -1.3439 4.9417 4.9417 4.9477 4.9477 6.2025 6.2025 6.2079 6.2079 6.6806 6.6806 6.6893 6.6893 7.0703 7.0703 7.0726 7.0726 7.5797 7.5797 7.5858 7.5858 12.3634 12.3634 12.3708 12.3708 12.9372 12.9372 12.9563 12.9563 13.1848 13.1848 13.1881 13.1881 14.7594 14.7594 14.7639 14.7639 15.1374 15.1374 15.1434 15.1434 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 0.9999 0.9999 0.0004 0.0004 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3440 0.1216 ( 5032 PWs) bands (ev): -58.5612 -58.5612 -58.5612 -58.5612 -30.6900 -30.6900 -30.6869 -30.6869 -29.7744 -29.7744 -29.7731 -29.7731 -29.6253 -29.6253 -29.6229 -29.6229 -11.1284 -11.1284 -11.1281 -11.1281 -8.0937 -8.0937 -8.0891 -8.0891 -1.2643 -1.2643 -1.2638 -1.2638 4.6822 4.6822 4.6867 4.6867 6.1565 6.1565 6.1628 6.1628 6.7628 6.7628 6.7639 6.7639 7.2547 7.2547 7.2559 7.2559 7.6303 7.6303 7.6334 7.6334 12.3652 12.3652 12.3677 12.3677 12.8440 12.8440 12.8562 12.8562 13.2174 13.2174 13.2210 13.2210 14.7033 14.7033 14.7047 14.7047 15.1574 15.1574 15.1592 15.1592 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 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 = 0.1250-0.3440 0.2432 ( 5024 PWs) bands (ev): -58.5606 -58.5606 -58.5606 -58.5606 -30.6893 -30.6893 -30.6881 -30.6881 -29.7751 -29.7751 -29.7746 -29.7746 -29.6237 -29.6237 -29.6228 -29.6228 -11.0530 -11.0530 -11.0528 -11.0528 -8.2177 -8.2177 -8.2160 -8.2160 -1.1313 -1.1313 -1.1312 -1.1312 4.3356 4.3356 4.3373 4.3373 6.1146 6.1146 6.1172 6.1172 6.7713 6.7713 6.7718 6.7718 7.5648 7.5648 7.5671 7.5671 7.7166 7.7166 7.7193 7.7193 12.3303 12.3303 12.3331 12.3331 12.6775 12.6775 12.6781 12.6781 13.4232 13.4232 13.4252 13.4252 14.4274 14.4274 14.4303 14.4303 15.3080 15.3080 15.3174 15.3174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5030 PWs) bands (ev): -58.5595 -58.5595 -58.5532 -58.5532 -30.7179 -30.7179 -30.6992 -30.6992 -29.8079 -29.8079 -29.7894 -29.7894 -29.6340 -29.6340 -29.6004 -29.6004 -11.5690 -11.5690 -10.8431 -10.8431 -7.6973 -7.6973 -7.6140 -7.6140 -1.8711 -1.8711 -1.0928 -1.0928 4.9560 4.9560 5.1752 5.1752 5.7004 5.7004 5.7241 5.7241 5.9234 5.9234 6.7076 6.7076 6.8172 6.8172 6.9819 6.9819 7.6932 7.6932 7.7737 7.7737 11.8889 11.8889 12.5607 12.5607 12.5704 12.5704 12.9285 12.9285 13.0757 13.0757 13.1544 13.1544 14.3563 14.3563 14.9879 14.9879 15.2205 15.2205 15.4044 15.4044 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 0.5613 0.5613 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1216 ( 5058 PWs) bands (ev): -58.5612 -58.5612 -58.5559 -58.5559 -30.7167 -30.7167 -30.7014 -30.7014 -29.8067 -29.8067 -29.7917 -29.7917 -29.6314 -29.6314 -29.6041 -29.6041 -11.4783 -11.4783 -10.8806 -10.8806 -7.7480 -7.7480 -7.6634 -7.6634 -1.7660 -1.7660 -1.1474 -1.1474 4.8265 4.8265 5.3392 5.3392 5.6899 5.6899 5.8162 5.8162 5.9383 5.9383 6.2921 6.2921 7.0386 7.0386 7.0752 7.0752 7.5529 7.5529 7.7627 7.7627 11.9367 11.9367 12.4662 12.4662 12.7336 12.7336 12.9357 12.9357 13.1978 13.1978 13.2331 13.2331 14.3732 14.3732 14.9545 14.9545 15.1876 15.1876 15.2145 15.2145 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2432 ( 5045 PWs) bands (ev): -58.5592 -58.5592 -58.5563 -58.5563 -30.7126 -30.7126 -30.7057 -30.7057 -29.8022 -29.8022 -29.7964 -29.7964 -29.6233 -29.6233 -29.6127 -29.6127 -11.2542 -11.2542 -11.0191 -11.0191 -7.8068 -7.8068 -7.7636 -7.7636 -1.5322 -1.5322 -1.3026 -1.3026 4.8829 4.8829 5.2592 5.2592 5.5868 5.5868 5.7915 5.7915 6.1277 6.1277 6.1929 6.1929 7.1540 7.1540 7.2404 7.2404 7.2921 7.2921 7.6028 7.6028 12.1002 12.1002 12.3298 12.3298 13.0132 13.0132 13.0649 13.0649 13.2319 13.2319 13.2958 13.2958 14.6103 14.6103 14.8220 14.8220 14.9510 14.9510 15.1225 15.1225 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 0.9921 0.9921 0.7388 0.7388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1147-0.0000 ( 5031 PWs) bands (ev): -58.5591 -58.5591 -58.5539 -58.5539 -30.7170 -30.7170 -30.7003 -30.7003 -29.8069 -29.8069 -29.7907 -29.7907 -29.6319 -29.6319 -29.6028 -29.6028 -11.5053 -11.5053 -10.8689 -10.8689 -7.7352 -7.7352 -7.6786 -7.6786 -1.7767 -1.7767 -1.1219 -1.1219 4.8997 4.8997 5.2930 5.2930 5.7343 5.7343 5.7656 5.7656 6.1102 6.1102 6.3117 6.3117 6.8385 6.8385 7.1614 7.1614 7.6419 7.6419 7.7666 7.7666 11.8439 11.8439 12.6539 12.6539 12.6633 12.6633 12.8128 12.8128 12.9828 12.9828 13.1169 13.1169 14.4653 14.4653 15.0322 15.0322 15.2503 15.2503 15.3883 15.3883 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 0.9992 0.9992 0.0581 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1147 0.1216 ( 5033 PWs) bands (ev): -58.5583 -58.5583 -58.5551 -58.5551 -30.7158 -30.7158 -30.7019 -30.7019 -29.8057 -29.8057 -29.7924 -29.7924 -29.6294 -29.6294 -29.6057 -29.6057 -11.4199 -11.4199 -10.8950 -10.8950 -7.7943 -7.7943 -7.7270 -7.7270 -1.6772 -1.6772 -1.1582 -1.1582 4.7936 4.7936 5.3106 5.3106 5.6576 5.6576 5.9146 5.9146 6.0379 6.0379 6.2731 6.2731 6.9738 6.9738 7.1271 7.1271 7.5945 7.5945 7.7297 7.7297 11.9650 11.9650 12.5181 12.5181 12.7536 12.7536 12.9319 12.9319 13.0621 13.0621 13.2148 13.2148 14.4099 14.4099 14.9074 14.9074 15.2874 15.2874 15.3137 15.3137 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 0.7761 0.7761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1147 0.2432 ( 5043 PWs) bands (ev): -58.5586 -58.5586 -58.5565 -58.5565 -30.7123 -30.7123 -30.7061 -30.7061 -29.8022 -29.8022 -29.7970 -29.7970 -29.6226 -29.6226 -29.6133 -29.6133 -11.2127 -11.2127 -11.0055 -11.0055 -7.8655 -7.8655 -7.8278 -7.8278 -1.4637 -1.4637 -1.2720 -1.2720 4.8185 4.8185 5.1602 5.1602 5.4544 5.4544 5.7121 5.7121 6.3247 6.3247 6.4775 6.4775 7.1524 7.1524 7.2145 7.2145 7.3392 7.3392 7.5723 7.5723 12.1956 12.1956 12.3893 12.3893 12.8775 12.8775 13.0352 13.0352 13.2204 13.2204 13.2869 13.2869 14.5351 14.5351 14.8505 14.8505 15.0006 15.0006 15.1705 15.1705 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 0.9616 0.9616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2294-0.0000 ( 5031 PWs) bands (ev): -58.5570 -58.5570 -58.5562 -58.5562 -30.7146 -30.7146 -30.7031 -30.7031 -29.8043 -29.8043 -29.7939 -29.7939 -29.6263 -29.6263 -29.6088 -29.6088 -11.3374 -11.3374 -10.9605 -10.9605 -7.8161 -7.8161 -7.7990 -7.7990 -1.5631 -1.5631 -1.2067 -1.2067 4.8329 4.8329 5.2465 5.2465 5.9590 5.9590 5.9822 5.9822 6.2433 6.2433 6.3747 6.3747 6.8484 6.8484 6.9191 6.9191 7.4680 7.4680 7.7279 7.7279 11.8849 11.8849 12.3694 12.3694 12.8706 12.8706 12.8987 12.8987 13.0530 13.0530 13.1800 13.1800 14.4014 14.4014 14.8393 14.8393 15.3708 15.3708 15.5293 15.5293 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 0.8716 0.8716 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2294 0.1216 ( 5037 PWs) bands (ev): -58.5581 -58.5581 -58.5560 -58.5560 -30.7137 -30.7137 -30.7045 -30.7045 -29.8036 -29.8036 -29.7954 -29.7954 -29.6246 -29.6246 -29.6108 -29.6108 -11.2686 -11.2686 -10.9564 -10.9564 -7.8880 -7.8880 -7.8506 -7.8506 -1.4806 -1.4806 -1.1999 -1.1999 4.6894 4.6894 5.1387 5.1387 5.6824 5.6824 6.0141 6.0141 6.3847 6.3847 6.5520 6.5520 6.8772 6.8772 7.0557 7.0557 7.4990 7.4990 7.6516 7.6516 12.0300 12.0300 12.4123 12.4123 12.7443 12.7443 12.8926 12.8926 13.1777 13.1777 13.2213 13.2213 14.4179 14.4179 14.8018 14.8018 15.3654 15.3654 15.4265 15.4265 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2294 0.2432 ( 5045 PWs) bands (ev): -58.5589 -58.5589 -58.5563 -58.5563 -30.7113 -30.7113 -30.7074 -30.7074 -29.8016 -29.8016 -29.7986 -29.7986 -29.6206 -29.6206 -29.6154 -29.6154 -11.1137 -11.1137 -10.9895 -10.9895 -7.9823 -7.9823 -7.9582 -7.9582 -1.3194 -1.3194 -1.2169 -1.2169 4.5850 4.5850 4.7850 4.7850 5.6510 5.6510 5.8248 5.8248 6.6891 6.6891 6.8156 6.8156 6.9997 6.9997 7.0806 7.0806 7.4177 7.4177 7.5996 7.5996 12.2891 12.2891 12.4120 12.4120 12.7441 12.7441 12.8280 12.8280 13.2257 13.2257 13.3360 13.3360 14.5671 14.5671 14.7229 14.7229 15.1938 15.1938 15.2885 15.2885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3440 0.0000 ( 5044 PWs) bands (ev): -58.5576 -58.5576 -58.5576 -58.5576 -30.7127 -30.7127 -30.7055 -30.7055 -29.8016 -29.8016 -29.7973 -29.7973 -29.6198 -29.6198 -29.6158 -29.6158 -11.1299 -11.1299 -11.1297 -11.1297 -7.8620 -7.8620 -7.8518 -7.8518 -1.3534 -1.3534 -1.3528 -1.3528 4.9453 4.9453 4.9567 4.9567 6.1694 6.1694 6.1758 6.1758 6.4905 6.4905 6.5052 6.5052 6.7075 6.7075 6.7138 6.7138 7.4622 7.4622 7.4782 7.4782 12.0844 12.0844 12.0925 12.0925 13.0226 13.0226 13.0337 13.0337 13.1201 13.1201 13.1320 13.1320 14.4847 14.4847 14.4865 14.4865 15.4601 15.4601 15.4618 15.4618 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 0.9844 0.9844 0.9656 0.9656 0.0467 0.0467 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3440 0.1216 ( 5038 PWs) bands (ev): -58.5571 -58.5571 -58.5571 -58.5571 -30.7120 -30.7120 -30.7063 -30.7063 -29.8015 -29.8015 -29.7979 -29.7979 -29.6194 -29.6194 -29.6162 -29.6162 -11.0898 -11.0898 -11.0896 -11.0896 -7.9272 -7.9272 -7.9190 -7.9190 -1.3019 -1.3019 -1.3015 -1.3015 4.7826 4.7826 4.7917 4.7917 5.9632 5.9632 5.9721 5.9721 6.6729 6.6729 6.6738 6.6738 6.9174 6.9174 6.9285 6.9285 7.4422 7.4422 7.4529 7.4529 12.1504 12.1504 12.1615 12.1615 12.9212 12.9212 12.9322 12.9322 13.1812 13.1812 13.1888 13.1888 14.5835 14.5835 14.5872 14.5872 15.3622 15.3622 15.3645 15.3645 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 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3440 0.2432 ( 5046 PWs) bands (ev): -58.5577 -58.5577 -58.5577 -58.5577 -30.7105 -30.7105 -30.7083 -30.7083 -29.8011 -29.8011 -29.7997 -29.7997 -29.6186 -29.6186 -29.6174 -29.6174 -11.0217 -11.0217 -11.0215 -11.0215 -8.0341 -8.0341 -8.0309 -8.0309 -1.2179 -1.2179 -1.2179 -1.2179 4.5308 4.5308 4.5342 4.5342 5.8774 5.8774 5.8811 5.8811 6.7957 6.7957 6.7965 6.7965 7.0911 7.0911 7.0921 7.0921 7.4873 7.4873 7.4880 7.4880 12.2842 12.2842 12.2941 12.2941 12.7519 12.7519 12.7608 12.7608 13.3150 13.3150 13.3170 13.3170 14.6209 14.6209 14.6253 14.6253 15.3338 15.3338 15.3409 15.3409 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 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 = 0.3750-0.0000-0.0000 ( 5050 PWs) bands (ev): -58.5550 -58.5550 -58.5520 -58.5520 -30.7366 -30.7366 -30.7270 -30.7270 -29.8287 -29.8287 -29.8181 -29.8181 -29.6199 -29.6199 -29.6012 -29.6012 -11.2782 -11.2782 -10.8782 -10.8782 -7.7028 -7.7028 -7.6589 -7.6589 -1.5544 -1.5544 -1.1349 -1.1349 5.1124 5.1124 5.2543 5.2543 5.4795 5.4795 5.5588 5.5588 5.9527 5.9527 5.9710 5.9710 6.3974 6.3974 6.9436 6.9436 7.4076 7.4076 7.5000 7.5000 12.0571 12.0571 12.4316 12.4316 13.0424 13.0424 13.1086 13.1086 13.2498 13.2498 13.4669 13.4669 14.5646 14.5646 15.0826 15.0826 15.2277 15.2277 15.3509 15.3509 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 0.9364 0.9364 0.1023 0.1023 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 = 0.3750-0.0000 0.1216 ( 5054 PWs) bands (ev): -58.5562 -58.5562 -58.5515 -58.5515 -30.7361 -30.7361 -30.7280 -30.7280 -29.8279 -29.8279 -29.8194 -29.8194 -29.6181 -29.6181 -29.6032 -29.6032 -11.2099 -11.2099 -10.8792 -10.8792 -7.7613 -7.7613 -7.7148 -7.7148 -1.4673 -1.4673 -1.1352 -1.1352 4.5767 4.5767 5.0891 5.0891 5.3884 5.3884 5.7780 5.7780 6.0941 6.0941 6.1151 6.1151 6.8781 6.8781 6.9310 6.9310 7.2964 7.2964 7.4664 7.4664 12.0454 12.0454 12.3283 12.3283 13.1286 13.1286 13.2092 13.2092 13.3012 13.3012 13.4549 13.4549 14.4478 14.4478 14.9512 14.9512 15.1237 15.1237 15.2257 15.2257 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 0.0255 0.0255 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2432 ( 5051 PWs) bands (ev): -58.5545 -58.5545 -58.5524 -58.5524 -30.7353 -30.7353 -30.7293 -30.7293 -29.8262 -29.8262 -29.8217 -29.8217 -29.6139 -29.6139 -29.6076 -29.6076 -11.0542 -11.0542 -10.9231 -10.9231 -7.8437 -7.8437 -7.8188 -7.8188 -1.2922 -1.2922 -1.1697 -1.1697 4.3030 4.3030 4.5006 4.5006 5.5768 5.5768 5.7482 5.7482 6.2180 6.2180 6.4725 6.4725 7.0141 7.0141 7.1604 7.1604 7.2693 7.2693 7.4208 7.4208 12.0732 12.0732 12.1722 12.1722 13.2854 13.2854 13.3193 13.3193 13.3617 13.3617 13.4153 13.4153 14.4672 14.4672 14.7953 14.7954 14.8766 14.8766 14.8908 14.8908 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1147-0.0000 ( 5053 PWs) bands (ev): -58.5558 -58.5558 -58.5518 -58.5518 -30.7366 -30.7366 -30.7272 -30.7272 -29.8283 -29.8283 -29.8187 -29.8187 -29.6186 -29.6186 -29.6026 -29.6026 -11.2536 -11.2536 -10.9080 -10.9080 -7.7036 -7.7036 -7.6629 -7.6629 -1.5344 -1.5344 -1.1673 -1.1673 5.0714 5.0714 5.3466 5.3466 5.4315 5.4315 5.4605 5.4605 5.9787 5.9787 6.2369 6.2369 6.3709 6.3709 7.1462 7.1462 7.2848 7.2848 7.4354 7.4354 11.9873 11.9873 12.4651 12.4651 12.8741 12.8741 13.0099 13.0099 13.1104 13.1104 13.4774 13.4774 14.5243 14.5243 14.9841 14.9841 15.3351 15.3351 15.4880 15.4880 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 0.9938 0.9938 0.0904 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1147 0.1216 ( 5060 PWs) bands (ev): -58.5554 -58.5554 -58.5531 -58.5531 -30.7362 -30.7362 -30.7280 -30.7280 -29.8278 -29.8278 -29.8197 -29.8197 -29.6175 -29.6175 -29.6043 -29.6043 -11.1893 -11.1893 -10.9036 -10.9036 -7.7615 -7.7615 -7.7191 -7.7191 -1.4586 -1.4586 -1.1668 -1.1668 4.7238 4.7238 5.0682 5.0682 5.2576 5.2576 5.8185 5.8185 6.0775 6.0775 6.2497 6.2497 6.7549 6.7549 7.1843 7.1843 7.2135 7.2135 7.4467 7.4467 12.0024 12.0024 12.4170 12.4170 12.8658 12.8658 13.1000 13.1000 13.2361 13.2361 13.4665 13.4665 14.4265 14.4265 14.9722 14.9722 15.2956 15.2956 15.3675 15.3675 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 0.1760 0.1760 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 = 0.3750 0.1147 0.2432 ( 5055 PWs) bands (ev): -58.5542 -58.5542 -58.5533 -58.5533 -30.7350 -30.7350 -30.7296 -30.7296 -29.8261 -29.8261 -29.8220 -29.8220 -29.6139 -29.6139 -29.6083 -29.6083 -11.0458 -11.0458 -10.9324 -10.9324 -7.8448 -7.8448 -7.8225 -7.8225 -1.3055 -1.3055 -1.1969 -1.1969 4.4617 4.4617 4.6184 4.6184 5.3637 5.3637 5.7003 5.7003 6.2212 6.2212 6.5697 6.5697 7.0070 7.0070 7.1411 7.1411 7.3175 7.3175 7.4526 7.4526 12.0964 12.0964 12.2487 12.2487 13.0385 13.0385 13.1312 13.1312 13.4028 13.4028 13.4485 13.4485 14.4419 14.4419 14.7390 14.7390 15.0460 15.0460 15.1494 15.1494 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 0.9518 0.9518 0.0212 0.0212 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 = 0.3750 0.2294-0.0000 ( 5032 PWs) bands (ev): -58.5530 -58.5530 -58.5513 -58.5513 -30.7364 -30.7364 -30.7270 -30.7270 -29.8274 -29.8274 -29.8193 -29.8193 -29.6153 -29.6153 -29.6055 -29.6055 -11.1853 -11.1853 -10.9868 -10.9868 -7.7022 -7.7022 -7.6741 -7.6741 -1.4712 -1.4712 -1.2549 -1.2549 5.0216 5.0216 5.1321 5.1321 5.5764 5.5764 5.6982 5.6982 6.0844 6.0844 6.2648 6.2648 6.6432 6.6432 6.7377 6.7377 7.4045 7.4045 7.6425 7.6425 11.7861 11.7861 12.0805 12.0805 12.7418 12.7418 12.9119 12.9119 13.2473 13.2473 13.4745 13.4745 14.3924 14.3924 14.7503 14.7503 15.6164 15.6164 15.6731 15.6731 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 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 = 0.3750 0.2294 0.1216 ( 5033 PWs) bands (ev): -58.5531 -58.5531 -58.5511 -58.5511 -30.7356 -30.7356 -30.7279 -30.7279 -29.8268 -29.8268 -29.8202 -29.8202 -29.6147 -29.6147 -29.6068 -29.6068 -11.1323 -11.1323 -10.9681 -10.9681 -7.7589 -7.7589 -7.7310 -7.7310 -1.4209 -1.4209 -1.2478 -1.2478 4.8872 4.8872 5.0126 5.0126 5.2024 5.2024 5.8883 5.8883 6.2732 6.2732 6.5192 6.5192 6.5694 6.5694 6.8925 6.8925 7.3260 7.3260 7.6182 7.6182 11.8750 11.8750 12.2444 12.2444 12.6415 12.6415 12.9888 12.9888 13.3073 13.3073 13.4571 13.4571 14.3980 14.3980 14.8390 14.8390 15.5201 15.5201 15.5529 15.5529 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 0.9987 0.9987 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 = 0.3750 0.2294 0.2432 ( 5047 PWs) bands (ev): -58.5535 -58.5535 -58.5530 -58.5530 -30.7340 -30.7340 -30.7301 -30.7301 -29.8254 -29.8254 -29.8224 -29.8224 -29.6131 -29.6131 -29.6098 -29.6098 -11.0227 -11.0227 -10.9574 -10.9574 -7.8456 -7.8456 -7.8315 -7.8315 -1.3208 -1.3208 -1.2556 -1.2556 4.6326 4.6326 4.6985 4.6985 5.3513 5.3513 5.7467 5.7467 6.3743 6.3743 6.6171 6.6171 6.8842 6.8842 7.1493 7.1493 7.2415 7.2415 7.4685 7.4685 12.1017 12.1017 12.2886 12.2886 12.7792 12.7792 12.9661 12.9661 13.3940 13.3940 13.4279 13.4279 14.5404 14.5404 14.7759 14.7759 15.3452 15.3452 15.4249 15.4249 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 0.9998 0.9998 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 = 0.3750-0.3440-0.0000 ( 5004 PWs) bands (ev): -58.5500 -58.5500 -58.5500 -58.5500 -30.7361 -30.7361 -30.7267 -30.7267 -29.8266 -29.8266 -29.8195 -29.8195 -29.6120 -29.6120 -29.6081 -29.6081 -11.0886 -11.0886 -11.0885 -11.0885 -7.6971 -7.6971 -7.6842 -7.6842 -1.3690 -1.3690 -1.3689 -1.3689 4.9997 4.9997 5.0161 5.0161 5.8706 5.8706 5.8730 5.8730 6.1414 6.1414 6.1472 6.1472 6.5129 6.5129 6.5350 6.5350 7.6809 7.6809 7.6960 7.6960 11.7012 11.7012 11.7186 11.7186 12.8495 12.8495 12.8619 12.8619 13.3942 13.3942 13.3966 13.3966 14.4853 14.4853 14.4959 14.4959 15.7345 15.7345 15.7379 15.7379 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 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 = 0.3750-0.3440 0.1216 ( 5026 PWs) bands (ev): -58.5516 -58.5516 -58.5516 -58.5516 -30.7355 -30.7355 -30.7279 -30.7279 -29.8263 -29.8263 -29.8205 -29.8205 -29.6123 -29.6123 -29.6092 -29.6092 -11.0521 -11.0521 -11.0520 -11.0520 -7.7526 -7.7526 -7.7421 -7.7421 -1.3447 -1.3447 -1.3444 -1.3444 4.8517 4.8517 4.8647 4.8647 5.7305 5.7305 5.7357 5.7357 6.3413 6.3413 6.3420 6.3420 6.7111 6.7111 6.7313 6.7313 7.5402 7.5402 7.5536 7.5536 11.8628 11.8628 11.8791 11.8791 12.8500 12.8500 12.8628 12.8628 13.3921 13.3921 13.3925 13.3925 14.5666 14.5666 14.5757 14.5757 15.5940 15.5940 15.6008 15.6008 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 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 = 0.3750-0.3440 0.2432 ( 5046 PWs) bands (ev): -58.5531 -58.5531 -58.5531 -58.5531 -30.7335 -30.7335 -30.7306 -30.7306 -29.8250 -29.8250 -29.8228 -29.8228 -29.6122 -29.6122 -29.6110 -29.6110 -10.9906 -10.9906 -10.9905 -10.9905 -7.8431 -7.8431 -7.8390 -7.8390 -1.3052 -1.3052 -1.3050 -1.3050 4.6166 4.6166 4.6214 4.6214 5.7423 5.7423 5.7451 5.7451 6.5175 6.5175 6.5179 6.5179 6.9707 6.9707 6.9806 6.9806 7.2908 7.2908 7.2986 7.2986 12.1253 12.1253 12.1339 12.1339 12.8664 12.8664 12.8744 12.8744 13.4014 13.4014 13.4032 13.4032 14.7014 14.7014 14.7078 14.7078 15.4668 15.4668 15.4791 15.4791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5072 PWs) bands (ev): -58.5535 -58.5535 -58.5535 -58.5535 -30.7421 -30.7421 -30.7421 -30.7421 -29.8331 -29.8331 -29.8331 -29.8331 -29.6080 -29.6080 -29.6080 -29.6080 -11.0244 -11.0244 -11.0244 -11.0244 -7.6916 -7.6916 -7.6916 -7.6916 -1.2867 -1.2867 -1.2867 -1.2867 5.0530 5.0530 5.0530 5.0530 5.6216 5.6216 5.6216 5.6216 5.8464 5.8464 5.8464 5.8464 6.4923 6.4923 6.4923 6.4923 7.4241 7.4241 7.4241 7.4241 12.2286 12.2286 12.2286 12.2286 13.2264 13.2264 13.2264 13.2264 13.4723 13.4723 13.4723 13.4723 14.8084 14.8084 14.8084 14.8084 15.3134 15.3134 15.3134 15.3134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1216 ( 5044 PWs) bands (ev): -58.5512 -58.5512 -58.5512 -58.5512 -30.7438 -30.7438 -30.7403 -30.7403 -29.8342 -29.8342 -29.8318 -29.8318 -29.6085 -29.6085 -29.6067 -29.6067 -10.9887 -10.9887 -10.9866 -10.9866 -7.7520 -7.7520 -7.7519 -7.7519 -1.2367 -1.2367 -1.2327 -1.2327 4.5720 4.5720 4.5731 4.5731 5.5882 5.5882 5.5953 5.5953 6.4259 6.4259 6.4289 6.4289 6.5367 6.5367 6.5443 6.5443 7.3450 7.3450 7.3453 7.3453 12.1682 12.1682 12.1817 12.1817 13.2767 13.2767 13.2847 13.2847 13.4899 13.4899 13.4930 13.4930 14.6707 14.6707 14.6849 14.6849 15.1225 15.1225 15.1248 15.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2432 ( 5034 PWs) bands (ev): -58.5503 -58.5503 -58.5503 -58.5503 -30.7451 -30.7451 -30.7394 -30.7394 -29.8352 -29.8352 -29.8313 -29.8313 -29.6090 -29.6090 -29.6061 -29.6061 -10.9273 -10.9273 -10.9238 -10.9238 -7.8515 -7.8515 -7.8515 -7.8515 -1.1528 -1.1528 -1.1460 -1.1460 4.1179 4.1179 4.1194 4.1194 5.7124 5.7124 5.7197 5.7197 6.3392 6.3392 6.3532 6.3532 7.1604 7.1604 7.1651 7.1651 7.2109 7.2109 7.2171 7.2171 12.0553 12.0553 12.0767 12.0767 13.3572 13.3572 13.3638 13.3638 13.5326 13.5326 13.5590 13.5590 14.5371 14.5371 14.5419 14.5419 14.8457 14.8457 14.8545 14.8545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1147 0.0000 ( 5048 PWs) bands (ev): -58.5517 -58.5517 -58.5517 -58.5517 -30.7445 -30.7445 -30.7394 -30.7394 -29.8350 -29.8350 -29.8309 -29.8309 -29.6085 -29.6085 -29.6066 -29.6066 -11.0365 -11.0365 -11.0364 -11.0364 -7.6770 -7.6770 -7.6699 -7.6699 -1.3093 -1.3093 -1.3086 -1.3086 4.9779 4.9779 4.9826 4.9826 5.6731 5.6731 5.6824 5.6824 5.8816 5.8816 5.8861 5.8861 6.7224 6.7224 6.7264 6.7264 7.2750 7.2750 7.2764 7.2764 12.2070 12.2070 12.2131 12.2131 12.9673 12.9673 12.9711 12.9711 13.4783 13.4783 13.4809 13.4809 14.7139 14.7139 14.7234 14.7234 15.4310 15.4310 15.4364 15.4364 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 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1147 0.1216 ( 5058 PWs) bands (ev): -58.5522 -58.5522 -58.5522 -58.5522 -30.7447 -30.7447 -30.7396 -30.7396 -29.8351 -29.8351 -29.8312 -29.8312 -29.6090 -29.6090 -29.6068 -29.6068 -11.0022 -11.0022 -10.9980 -10.9980 -7.7380 -7.7380 -7.7259 -7.7259 -1.2924 -1.2924 -1.2426 -1.2426 4.5841 4.5841 4.7793 4.7793 5.3328 5.3328 5.7199 5.7199 6.2231 6.2231 6.4857 6.4857 6.5544 6.5544 6.9234 6.9234 7.2739 7.2739 7.2941 7.2941 12.0433 12.0433 12.3236 12.3236 12.8595 12.8595 13.1750 13.1750 13.4763 13.4763 13.5000 13.5000 14.4787 14.4787 14.9027 14.9027 15.3320 15.3320 15.3553 15.3553 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1147 0.2432 ( 5052 PWs) bands (ev): -58.5516 -58.5516 -58.5516 -58.5516 -30.7449 -30.7449 -30.7397 -30.7397 -29.8351 -29.8351 -29.8316 -29.8316 -29.6094 -29.6094 -29.6068 -29.6068 -10.9408 -10.9408 -10.9368 -10.9368 -7.8318 -7.8318 -7.8249 -7.8249 -1.2163 -1.2163 -1.1842 -1.1842 4.2663 4.2663 4.3483 4.3483 5.4006 5.4006 5.7510 5.7510 6.1563 6.1563 6.6246 6.6246 6.9522 6.9522 7.0464 7.0464 7.3546 7.3546 7.4283 7.4283 12.0273 12.0273 12.1800 12.1800 13.0438 13.0438 13.2201 13.2201 13.5030 13.5030 13.5287 13.5287 14.4414 14.4414 14.6645 14.6645 15.0767 15.0767 15.1464 15.1464 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 0.9304 0.9304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2294 0.0000 ( 5044 PWs) bands (ev): -58.5512 -58.5512 -58.5512 -58.5512 -30.7463 -30.7463 -30.7375 -30.7375 -29.8365 -29.8365 -29.8294 -29.8294 -29.6090 -29.6090 -29.6058 -29.6058 -11.0602 -11.0602 -11.0601 -11.0601 -7.6434 -7.6434 -7.6313 -7.6313 -1.3550 -1.3550 -1.3542 -1.3542 4.9960 4.9960 5.0072 5.0072 5.6538 5.6538 5.6623 5.6623 5.9388 5.9388 5.9407 5.9407 6.7637 6.7637 6.7807 6.7807 7.4513 7.4513 7.4620 7.4620 11.8563 11.8563 11.8734 11.8734 12.7528 12.7528 12.7650 12.7650 13.4836 13.4836 13.4896 13.4896 14.5792 14.5792 14.5921 14.5921 15.7164 15.7164 15.7179 15.7179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2294 0.1216 ( 5042 PWs) bands (ev): -58.5510 -58.5510 -58.5510 -58.5510 -30.7456 -30.7456 -30.7382 -30.7382 -29.8359 -29.8359 -29.8300 -29.8300 -29.6092 -29.6092 -29.6064 -29.6064 -11.0265 -11.0265 -11.0227 -11.0227 -7.6992 -7.6992 -7.6848 -7.6848 -1.3549 -1.3549 -1.3092 -1.3092 4.8226 4.8226 4.9805 4.9805 5.0667 5.0667 5.8309 5.8309 6.3143 6.3143 6.3378 6.3378 6.6200 6.6200 6.8614 6.8614 7.1912 7.1912 7.6435 7.6435 11.7799 11.7799 12.2241 12.2241 12.5744 12.5744 12.9350 12.9350 13.4900 13.4900 13.5087 13.5087 14.4623 14.4623 14.8214 14.8214 15.5763 15.5763 15.6097 15.6097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2294 0.2432 ( 5044 PWs) bands (ev): -58.5510 -58.5510 -58.5510 -58.5510 -30.7439 -30.7439 -30.7400 -30.7400 -29.8345 -29.8345 -29.8315 -29.8315 -29.6095 -29.6095 -29.6078 -29.6078 -10.9664 -10.9664 -10.9634 -10.9634 -7.7861 -7.7861 -7.7785 -7.7785 -1.3103 -1.3103 -1.2817 -1.2817 4.5684 4.5684 4.5967 4.5967 5.2879 5.2879 5.7454 5.7454 6.2894 6.2894 6.5882 6.5882 6.8815 6.8815 7.0232 7.0232 7.1884 7.1884 7.5157 7.5157 12.0001 12.0001 12.2533 12.2533 12.7480 12.7480 12.9620 12.9620 13.5147 13.5147 13.5267 13.5267 14.5432 14.5432 14.8023 14.8023 15.4123 15.4123 15.4937 15.4937 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3440 0.0000 ( 5036 PWs) bands (ev): -58.5504 -58.5504 -58.5504 -58.5504 -30.7469 -30.7469 -30.7367 -30.7367 -29.8369 -29.8369 -29.8287 -29.8287 -29.6092 -29.6092 -29.6054 -29.6054 -11.0718 -11.0718 -11.0718 -11.0718 -7.6262 -7.6262 -7.6124 -7.6124 -1.3781 -1.3781 -1.3775 -1.3775 5.0679 5.0679 5.0880 5.0880 5.6229 5.6229 5.6257 5.6257 5.9602 5.9602 5.9619 5.9619 6.5665 6.5665 6.5916 6.5916 7.7810 7.7810 7.7957 7.7957 11.5383 11.5383 11.5585 11.5585 12.7576 12.7576 12.7712 12.7712 13.4877 13.4877 13.4947 13.4947 14.5330 14.5330 14.5471 14.5471 15.8334 15.8334 15.8386 15.8386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3440 0.1216 ( 5036 PWs) bands (ev): -58.5505 -58.5505 -58.5505 -58.5505 -30.7460 -30.7460 -30.7377 -30.7377 -29.8362 -29.8362 -29.8296 -29.8296 -29.6093 -29.6093 -29.6063 -29.6063 -11.0367 -11.0367 -11.0367 -11.0367 -7.6777 -7.6777 -7.6665 -7.6665 -1.3641 -1.3641 -1.3636 -1.3636 4.8579 4.8579 4.8727 4.8727 5.6234 5.6234 5.6269 5.6269 6.1621 6.1621 6.1635 6.1635 6.7225 6.7225 6.7465 6.7465 7.5810 7.5810 7.5963 7.5963 11.7515 11.7515 11.7695 11.7695 12.7786 12.7786 12.7910 12.7910 13.5013 13.5013 13.5053 13.5053 14.5959 14.5959 14.6072 14.6072 15.6754 15.6754 15.6839 15.6839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3440 0.2432 ( 5056 PWs) bands (ev): -58.5519 -58.5519 -58.5519 -58.5519 -30.7436 -30.7436 -30.7404 -30.7404 -29.8343 -29.8343 -29.8318 -29.8318 -29.6097 -29.6097 -29.6085 -29.6085 -10.9777 -10.9777 -10.9777 -10.9777 -7.7616 -7.7616 -7.7573 -7.7573 -1.3414 -1.3414 -1.3411 -1.3411 4.5905 4.5905 4.5957 4.5957 5.7144 5.7144 5.7162 5.7162 6.4404 6.4404 6.4405 6.4405 6.9104 6.9104 6.9281 6.9281 7.2329 7.2329 7.2467 7.2467 12.0749 12.0749 12.0834 12.0834 12.8244 12.8244 12.8310 12.8310 13.5241 13.5241 13.5242 13.5242 14.7435 14.7435 14.7505 14.7505 15.5082 15.5082 15.5228 15.5228 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 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 13.0790 ev ! total energy = -471.90558726 Ry Harris-Foulkes estimate = -471.90558726 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.34250738 Ry hartree contribution = 121.99146110 Ry xc contribution = -73.34491139 Ry ewald contribution = -337.20920593 Ry smearing contrib. (-TS) = -0.00042364 Ry convergence has been achieved in 14 iterations Writing output data file CrxHOx2.save init_run : 7.01s CPU 3.72s WALL ( 1 calls) electrons : 336.52s CPU 177.18s WALL ( 1 calls) Called by init_run: wfcinit : 6.36s CPU 3.36s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 305.58s CPU 160.72s WALL ( 14 calls) sum_band : 29.23s CPU 15.56s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.06s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.09s CPU 0.05s WALL ( 15 calls) newd : 1.44s CPU 0.73s WALL ( 15 calls) mix_rho : 0.10s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.43s WALL ( 1740 calls) cegterg : 298.39s CPU 157.05s WALL ( 840 calls) Called by sum_band: sum_band:bec : 1.28s CPU 0.67s WALL ( 840 calls) addusdens : 0.10s CPU 0.05s WALL ( 14 calls) Called by *egterg: h_psi : 152.91s CPU 81.87s WALL ( 4135 calls) s_psi : 6.66s CPU 3.42s WALL ( 4135 calls) g_psi : 0.36s CPU 0.19s WALL ( 3235 calls) cdiaghg : 105.61s CPU 54.65s WALL ( 4075 calls) cegterg:over : 14.26s CPU 7.27s WALL ( 3235 calls) cegterg:upda : 10.86s CPU 5.62s WALL ( 3235 calls) cegterg:last : 3.96s CPU 2.17s WALL ( 900 calls) cdiaghg:chol : 5.83s CPU 3.02s WALL ( 4075 calls) cdiaghg:inve : 3.72s CPU 1.93s WALL ( 4075 calls) cdiaghg:para : 6.32s CPU 3.34s WALL ( 8150 calls) Called by h_psi: h_psi:vloc : 127.10s CPU 68.45s WALL ( 4135 calls) h_psi:vnl : 25.10s CPU 13.08s WALL ( 4135 calls) add_vuspsi : 13.92s CPU 7.16s WALL ( 4135 calls) General routines calbec : 14.84s CPU 7.80s WALL ( 4975 calls) fft : 0.27s CPU 0.14s WALL ( 449 calls) ffts : 0.06s CPU 0.03s WALL ( 116 calls) fftw : 140.30s CPU 75.58s WALL ( 765004 calls) interpolate : 0.11s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 72.09s CPU 38.56s WALL ( 765569 calls) PWSCF : 5m48.38s CPU 3m11.52s WALL This run was terminated on: 18: 9:56 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=