Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8:55 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 32 32 9 1066 1066 167 Max 33 33 10 1073 1073 172 Sum 1181 1181 345 38521 38521 6079 bravais-lattice index = 14 lattice parameter (alat) = 5.6068 a.u. unit-cell volume = 397.8029 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.606817 celldm(2)= 1.476913 celldm(3)= 1.528143 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 1.476913 0.000000 ) a(3) = ( 0.000000 0.000000 1.528143 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.677088 -0.000000 ) b(3) = ( 0.000000 0.000000 0.654389 ) PseudoPot. # 1 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 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ti 12.00 47.86700 Ti( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7384564 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7384564 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7384564 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7384564 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 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= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1090648), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2181297), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 -0.3271945), wk = 0.0030864 k( 5) = ( 0.0000000 0.1128480 -0.0000000), wk = 0.0061728 k( 6) = ( 0.0000000 0.1128480 0.1090648), wk = 0.0123457 k( 7) = ( 0.0000000 0.1128480 0.2181297), wk = 0.0123457 k( 8) = ( 0.0000000 0.1128480 -0.3271945), wk = 0.0061728 k( 9) = ( 0.0000000 0.2256960 -0.0000000), wk = 0.0061728 k( 10) = ( 0.0000000 0.2256960 0.1090648), wk = 0.0123457 k( 11) = ( 0.0000000 0.2256960 0.2181297), wk = 0.0123457 k( 12) = ( 0.0000000 0.2256960 -0.3271945), wk = 0.0061728 k( 13) = ( 0.0000000 -0.3385440 0.0000000), wk = 0.0030864 k( 14) = ( 0.0000000 -0.3385440 0.1090648), wk = 0.0061728 k( 15) = ( 0.0000000 -0.3385440 0.2181297), wk = 0.0061728 k( 16) = ( 0.0000000 -0.3385440 -0.3271945), wk = 0.0030864 k( 17) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0061728 k( 18) = ( 0.1111111 -0.0000000 0.1090648), wk = 0.0123457 k( 19) = ( 0.1111111 -0.0000000 0.2181297), wk = 0.0123457 k( 20) = ( 0.1111111 -0.0000000 -0.3271945), wk = 0.0061728 k( 21) = ( 0.1111111 0.1128480 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1128480 0.1090648), wk = 0.0246914 k( 23) = ( 0.1111111 0.1128480 0.2181297), wk = 0.0246914 k( 24) = ( 0.1111111 0.1128480 -0.3271945), wk = 0.0123457 k( 25) = ( 0.1111111 0.2256960 -0.0000000), wk = 0.0123457 k( 26) = ( 0.1111111 0.2256960 0.1090648), wk = 0.0246914 k( 27) = ( 0.1111111 0.2256960 0.2181297), wk = 0.0246914 k( 28) = ( 0.1111111 0.2256960 -0.3271945), wk = 0.0123457 k( 29) = ( 0.1111111 -0.3385440 0.0000000), wk = 0.0061728 k( 30) = ( 0.1111111 -0.3385440 0.1090648), wk = 0.0123457 k( 31) = ( 0.1111111 -0.3385440 0.2181297), wk = 0.0123457 k( 32) = ( 0.1111111 -0.3385440 -0.3271945), wk = 0.0061728 k( 33) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0061728 k( 34) = ( 0.2222222 -0.0000000 0.1090648), wk = 0.0123457 k( 35) = ( 0.2222222 -0.0000000 0.2181297), wk = 0.0123457 k( 36) = ( 0.2222222 -0.0000000 -0.3271945), wk = 0.0061728 k( 37) = ( 0.2222222 0.1128480 -0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.1128480 0.1090648), wk = 0.0246914 k( 39) = ( 0.2222222 0.1128480 0.2181297), wk = 0.0246914 k( 40) = ( 0.2222222 0.1128480 -0.3271945), wk = 0.0123457 k( 41) = ( 0.2222222 0.2256960 -0.0000000), wk = 0.0123457 k( 42) = ( 0.2222222 0.2256960 0.1090648), wk = 0.0246914 k( 43) = ( 0.2222222 0.2256960 0.2181297), wk = 0.0246914 k( 44) = ( 0.2222222 0.2256960 -0.3271945), wk = 0.0123457 k( 45) = ( 0.2222222 -0.3385440 0.0000000), wk = 0.0061728 k( 46) = ( 0.2222222 -0.3385440 0.1090648), wk = 0.0123457 k( 47) = ( 0.2222222 -0.3385440 0.2181297), wk = 0.0123457 k( 48) = ( 0.2222222 -0.3385440 -0.3271945), wk = 0.0061728 k( 49) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0061728 k( 50) = ( 0.3333333 -0.0000000 0.1090648), wk = 0.0123457 k( 51) = ( 0.3333333 -0.0000000 0.2181297), wk = 0.0123457 k( 52) = ( 0.3333333 -0.0000000 -0.3271945), wk = 0.0061728 k( 53) = ( 0.3333333 0.1128480 -0.0000000), wk = 0.0123457 k( 54) = ( 0.3333333 0.1128480 0.1090648), wk = 0.0246914 k( 55) = ( 0.3333333 0.1128480 0.2181297), wk = 0.0246914 k( 56) = ( 0.3333333 0.1128480 -0.3271945), wk = 0.0123457 k( 57) = ( 0.3333333 0.2256960 -0.0000000), wk = 0.0123457 k( 58) = ( 0.3333333 0.2256960 0.1090648), wk = 0.0246914 k( 59) = ( 0.3333333 0.2256960 0.2181297), wk = 0.0246914 k( 60) = ( 0.3333333 0.2256960 -0.3271945), wk = 0.0123457 k( 61) = ( 0.3333333 -0.3385440 0.0000000), wk = 0.0061728 k( 62) = ( 0.3333333 -0.3385440 0.1090648), wk = 0.0123457 k( 63) = ( 0.3333333 -0.3385440 0.2181297), wk = 0.0123457 k( 64) = ( 0.3333333 -0.3385440 -0.3271945), wk = 0.0061728 k( 65) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0061728 k( 66) = ( 0.4444444 -0.0000000 0.1090648), wk = 0.0123457 k( 67) = ( 0.4444444 -0.0000000 0.2181297), wk = 0.0123457 k( 68) = ( 0.4444444 -0.0000000 -0.3271945), wk = 0.0061728 k( 69) = ( 0.4444444 0.1128480 -0.0000000), wk = 0.0123457 k( 70) = ( 0.4444444 0.1128480 0.1090648), wk = 0.0246914 k( 71) = ( 0.4444444 0.1128480 0.2181297), wk = 0.0246914 k( 72) = ( 0.4444444 0.1128480 -0.3271945), wk = 0.0123457 k( 73) = ( 0.4444444 0.2256960 -0.0000000), wk = 0.0123457 k( 74) = ( 0.4444444 0.2256960 0.1090648), wk = 0.0246914 k( 75) = ( 0.4444444 0.2256960 0.2181297), wk = 0.0246914 k( 76) = ( 0.4444444 0.2256960 -0.3271945), wk = 0.0123457 k( 77) = ( 0.4444444 -0.3385440 -0.0000000), wk = 0.0061728 k( 78) = ( 0.4444444 -0.3385440 0.1090648), wk = 0.0123457 k( 79) = ( 0.4444444 -0.3385440 0.2181297), wk = 0.0123457 k( 80) = ( 0.4444444 -0.3385440 -0.3271945), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0123457 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0061728 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0061728 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0123457 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0061728 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0030864 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0061728 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0061728 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030864 k( 17) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0061728 k( 18) = ( 0.1111111 0.0000000 0.1666667), wk = 0.0123457 k( 19) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0123457 k( 20) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0061728 k( 21) = ( 0.1111111 0.1666667 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1666667 0.1666667), wk = 0.0246914 k( 23) = ( 0.1111111 0.1666667 0.3333333), wk = 0.0246914 k( 24) = ( 0.1111111 0.1666667 -0.5000000), wk = 0.0123457 k( 25) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0123457 k( 26) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0246914 k( 27) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0246914 k( 28) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0123457 k( 29) = ( 0.1111111 -0.5000000 -0.0000000), wk = 0.0061728 k( 30) = ( 0.1111111 -0.5000000 0.1666667), wk = 0.0123457 k( 31) = ( 0.1111111 -0.5000000 0.3333333), wk = 0.0123457 k( 32) = ( 0.1111111 -0.5000000 -0.5000000), wk = 0.0061728 k( 33) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0061728 k( 34) = ( 0.2222222 0.0000000 0.1666667), wk = 0.0123457 k( 35) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0123457 k( 36) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0061728 k( 37) = ( 0.2222222 0.1666667 -0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.1666667 0.1666667), wk = 0.0246914 k( 39) = ( 0.2222222 0.1666667 0.3333333), wk = 0.0246914 k( 40) = ( 0.2222222 0.1666667 -0.5000000), wk = 0.0123457 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0123457 k( 42) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0246914 k( 43) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0246914 k( 44) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0123457 k( 45) = ( 0.2222222 -0.5000000 -0.0000000), wk = 0.0061728 k( 46) = ( 0.2222222 -0.5000000 0.1666667), wk = 0.0123457 k( 47) = ( 0.2222222 -0.5000000 0.3333333), wk = 0.0123457 k( 48) = ( 0.2222222 -0.5000000 -0.5000000), wk = 0.0061728 k( 49) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0061728 k( 50) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0123457 k( 51) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0123457 k( 52) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0061728 k( 53) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0123457 k( 54) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0246914 k( 55) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0246914 k( 56) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0123457 k( 57) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0123457 k( 58) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0246914 k( 59) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0246914 k( 60) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0123457 k( 61) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0061728 k( 62) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0123457 k( 63) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0123457 k( 64) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0061728 k( 65) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0061728 k( 66) = ( 0.4444444 0.0000000 0.1666667), wk = 0.0123457 k( 67) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0123457 k( 68) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0061728 k( 69) = ( 0.4444444 0.1666667 -0.0000000), wk = 0.0123457 k( 70) = ( 0.4444444 0.1666667 0.1666667), wk = 0.0246914 k( 71) = ( 0.4444444 0.1666667 0.3333333), wk = 0.0246914 k( 72) = ( 0.4444444 0.1666667 -0.5000000), wk = 0.0123457 k( 73) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0123457 k( 74) = ( 0.4444444 0.3333333 0.1666667), wk = 0.0246914 k( 75) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0246914 k( 76) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0123457 k( 77) = ( 0.4444444 -0.5000000 -0.0000000), wk = 0.0061728 k( 78) = ( 0.4444444 -0.5000000 0.1666667), wk = 0.0123457 k( 79) = ( 0.4444444 -0.5000000 0.3333333), wk = 0.0123457 k( 80) = ( 0.4444444 -0.5000000 -0.5000000), wk = 0.0061728 Dense grid: 38521 G-vectors FFT dimensions: ( 32, 48, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 274, 50) NL pseudopotentials 0.29 Mb ( 137, 140) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1073) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 274, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 140, 2, 50) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 41.77504, renormalised to 42.00000 Starting wfc are 40 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 17.3 secs total energy = -355.05266565 Ry Harris-Foulkes estimate = -355.74080065 Ry estimated scf accuracy < 0.90668241 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 7.8 total cpu time spent up to now is 31.7 secs total energy = -352.34992912 Ry Harris-Foulkes estimate = -358.49753984 Ry estimated scf accuracy < 54.33163312 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 5.2 total cpu time spent up to now is 44.2 secs total energy = -355.36797932 Ry Harris-Foulkes estimate = -356.02050464 Ry estimated scf accuracy < 4.79443494 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.3 total cpu time spent up to now is 51.3 secs total energy = -355.66145847 Ry Harris-Foulkes estimate = -355.67284563 Ry estimated scf accuracy < 0.08268497 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 5.2 total cpu time spent up to now is 61.3 secs total energy = -355.68955078 Ry Harris-Foulkes estimate = -355.69657161 Ry estimated scf accuracy < 0.03454541 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-05, avg # of iterations = 2.1 total cpu time spent up to now is 67.8 secs total energy = -355.69289794 Ry Harris-Foulkes estimate = -355.69303204 Ry estimated scf accuracy < 0.00115315 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 5.3 total cpu time spent up to now is 79.4 secs total energy = -355.69327050 Ry Harris-Foulkes estimate = -355.69349223 Ry estimated scf accuracy < 0.00374131 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 85.3 secs total energy = -355.69325028 Ry Harris-Foulkes estimate = -355.69332151 Ry estimated scf accuracy < 0.00121466 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 90.9 secs total energy = -355.69326201 Ry Harris-Foulkes estimate = -355.69327747 Ry estimated scf accuracy < 0.00029440 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 4.5 total cpu time spent up to now is 98.9 secs total energy = -355.69329643 Ry Harris-Foulkes estimate = -355.69329656 Ry estimated scf accuracy < 0.00000223 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 6.1 total cpu time spent up to now is 111.4 secs total energy = -355.69330755 Ry Harris-Foulkes estimate = -355.69330830 Ry estimated scf accuracy < 0.00001354 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 1.1 total cpu time spent up to now is 117.0 secs total energy = -355.69330613 Ry Harris-Foulkes estimate = -355.69330763 Ry estimated scf accuracy < 0.00000803 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 4.0 total cpu time spent up to now is 126.1 secs total energy = -355.69330724 Ry Harris-Foulkes estimate = -355.69330763 Ry estimated scf accuracy < 0.00000597 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 1.0 total cpu time spent up to now is 131.7 secs total energy = -355.69330710 Ry Harris-Foulkes estimate = -355.69330732 Ry estimated scf accuracy < 0.00000214 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 137.3 secs total energy = -355.69330718 Ry Harris-Foulkes estimate = -355.69330719 Ry estimated scf accuracy < 0.00000021 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 4.6 total cpu time spent up to now is 147.2 secs total energy = -355.69330730 Ry Harris-Foulkes estimate = -355.69330732 Ry estimated scf accuracy < 0.00000035 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 152.8 secs total energy = -355.69330729 Ry Harris-Foulkes estimate = -355.69330731 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 158.4 secs total energy = -355.69330729 Ry Harris-Foulkes estimate = -355.69330729 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-11, avg # of iterations = 4.9 total cpu time spent up to now is 168.2 secs total energy = -355.69330730 Ry Harris-Foulkes estimate = -355.69330730 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 173.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4789 PWs) bands (ev): -43.4300 -43.4300 -43.3975 -43.3975 -20.1188 -20.1188 -20.0128 -20.0128 -19.5250 -19.5250 -19.3671 -19.3671 -19.3613 -19.3613 -19.3444 -19.3444 3.8315 3.8315 7.5438 7.5438 9.8765 9.8765 9.9375 9.9375 10.0332 10.0332 11.6227 11.6227 11.9628 11.9628 12.0258 12.0258 12.2201 12.2201 12.8515 12.8515 12.8959 12.8959 12.9621 12.9621 13.2912 13.2912 13.4399 13.4399 14.4690 14.4690 14.7062 14.7062 14.7898 14.7898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1091 ( 4773 PWs) bands (ev): -43.4279 -43.4279 -43.3995 -43.3995 -20.1121 -20.1121 -20.0197 -20.0197 -19.5154 -19.5154 -19.3728 -19.3728 -19.3665 -19.3665 -19.3470 -19.3470 3.9793 3.9793 7.5691 7.5691 9.4086 9.4086 10.1103 10.1103 10.2965 10.2965 11.5069 11.5069 11.8759 11.8759 12.0203 12.0203 12.1608 12.1608 12.7976 12.7976 12.8418 12.8418 13.0092 13.0092 13.5726 13.5726 13.7126 13.7126 14.3995 14.3995 14.6214 14.6214 14.7785 14.7785 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 0.9971 0.9971 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2181 ( 4804 PWs) bands (ev): -43.4222 -43.4222 -43.4049 -43.4049 -20.0941 -20.0941 -20.0382 -20.0382 -19.4891 -19.4891 -19.4029 -19.4029 -19.3644 -19.3644 -19.3529 -19.3529 4.3267 4.3267 7.6221 7.6221 8.6431 8.6431 10.5188 10.5188 10.6156 10.6156 11.4511 11.4511 11.4646 11.4646 12.1645 12.1645 12.5234 12.5234 12.6539 12.6539 12.7288 12.7288 13.1265 13.1265 13.5732 13.5732 14.2777 14.2777 14.2935 14.2935 14.4235 14.4235 14.7455 14.7455 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3272 ( 4788 PWs) bands (ev): -43.4170 -43.4170 -43.4101 -43.4101 -20.0763 -20.0763 -20.0562 -20.0562 -19.4625 -19.4625 -19.4313 -19.4313 -19.3613 -19.3613 -19.3579 -19.3579 4.5400 4.5400 7.6500 7.6500 8.2410 8.2410 10.7770 10.7770 10.7864 10.7864 11.2893 11.2893 11.4941 11.4941 12.2931 12.2931 12.5237 12.5237 12.6281 12.6281 12.8662 12.8662 13.0696 13.0696 13.5056 13.5056 14.2350 14.2350 14.3135 14.3135 14.5460 14.5460 14.7006 14.7006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1128-0.0000 ( 4773 PWs) bands (ev): -43.4278 -43.4278 -43.3996 -43.3996 -20.1121 -20.1121 -20.0202 -20.0202 -19.5153 -19.5153 -19.3753 -19.3753 -19.3645 -19.3645 -19.3474 -19.3474 4.0404 4.0404 7.2528 7.2528 9.9042 9.9042 10.0157 10.0157 10.2544 10.2544 11.5179 11.5179 12.0268 12.0268 12.0703 12.0703 12.1299 12.1299 12.7319 12.7319 12.8565 12.8565 12.9761 12.9761 13.5377 13.5377 13.5816 13.5816 14.4500 14.4500 14.5819 14.5819 14.8425 14.8425 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 0.9998 0.9998 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1128 0.1091 ( 4780 PWs) bands (ev): -43.4259 -43.4259 -43.4013 -43.4013 -20.1072 -20.1072 -20.0270 -20.0270 -19.5073 -19.5073 -19.3885 -19.3885 -19.3643 -19.3643 -19.3443 -19.3443 4.1803 4.1803 7.2775 7.2775 9.5481 9.5481 10.1363 10.1363 10.4554 10.4554 11.4658 11.4658 11.8726 11.8726 12.1577 12.1577 12.2146 12.2146 12.7781 12.7781 12.8657 12.8657 13.0014 13.0014 13.3339 13.3339 13.9611 13.9611 14.3112 14.3112 14.4433 14.4433 14.8904 14.8904 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 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 0.1128 0.2181 ( 4784 PWs) bands (ev): -43.4210 -43.4210 -43.4060 -43.4060 -20.0932 -20.0932 -20.0446 -20.0446 -19.4860 -19.4860 -19.4167 -19.4167 -19.3599 -19.3599 -19.3456 -19.3456 4.5061 4.5061 7.3269 7.3269 8.8387 8.8387 10.5307 10.5307 10.7644 10.7644 11.4530 11.4530 11.5959 11.5959 12.2967 12.2967 12.5336 12.5336 12.7488 12.7488 12.7907 12.7907 13.1227 13.1227 13.3967 13.3967 13.9821 13.9821 14.1377 14.1377 14.2983 14.2983 14.8992 14.8992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1128-0.3272 ( 4792 PWs) bands (ev): -43.4164 -43.4164 -43.4104 -43.4104 -20.0784 -20.0784 -20.0612 -20.0612 -19.4651 -19.4651 -19.4399 -19.4399 -19.3536 -19.3536 -19.3514 -19.3514 4.7031 4.7031 7.3517 7.3517 8.4676 8.4676 10.7923 10.7923 10.9521 10.9521 11.3375 11.3375 11.5992 11.5992 12.4162 12.4162 12.5874 12.5874 12.6860 12.6860 12.9566 12.9566 13.0701 13.0701 13.3998 13.3998 13.9066 13.9066 14.0006 14.0006 14.3080 14.3080 14.7546 14.7546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2257-0.0000 ( 4790 PWs) bands (ev): -43.4216 -43.4216 -43.4053 -43.4053 -20.0935 -20.0935 -20.0403 -20.0403 -19.4879 -19.4879 -19.4067 -19.4067 -19.3635 -19.3635 -19.3536 -19.3536 4.6349 4.6349 6.4832 6.4832 9.9692 9.9692 10.1328 10.1328 10.8105 10.8105 11.3561 11.3561 11.9531 11.9531 12.2171 12.2171 12.5298 12.5298 12.5421 12.5421 12.6856 12.6856 13.1520 13.1520 13.5786 13.5786 13.6248 13.6248 14.3658 14.3658 14.5754 14.5754 14.8972 14.8972 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 0.9955 0.9955 0.8821 0.8821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2257 0.1091 ( 4802 PWs) bands (ev): -43.4205 -43.4205 -43.4063 -43.4063 -20.0926 -20.0926 -20.0462 -20.0462 -19.4850 -19.4850 -19.4191 -19.4191 -19.3598 -19.3598 -19.3460 -19.3460 4.7516 4.7516 6.5261 6.5261 9.8267 9.8267 10.1568 10.1568 10.8905 10.8905 11.4287 11.4287 11.9571 11.9571 12.3287 12.3287 12.5717 12.5717 12.5926 12.5926 12.7580 12.7580 13.1557 13.1557 13.2873 13.2873 13.7540 13.7540 14.1084 14.1084 14.3721 14.3721 14.9736 14.9736 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2257 0.2181 ( 4794 PWs) bands (ev): -43.4176 -43.4176 -43.4089 -43.4089 -20.0885 -20.0885 -20.0603 -20.0603 -19.4768 -19.4768 -19.4406 -19.4406 -19.3501 -19.3501 -19.3385 -19.3385 5.0151 5.0151 6.6119 6.6119 9.3520 9.3520 10.3994 10.3994 11.1452 11.1452 11.5757 11.5757 11.8866 11.8866 12.5595 12.5595 12.6885 12.6885 12.7080 12.7080 12.8994 12.8994 13.1413 13.1413 13.2201 13.2201 13.5670 13.5670 13.6901 13.6901 14.0349 14.0349 14.8514 14.8514 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 0.9981 0.9981 0.0580 0.0580 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2257-0.3272 ( 4784 PWs) bands (ev): -43.4149 -43.4149 -43.4114 -43.4114 -20.0819 -20.0819 -20.0720 -20.0720 -19.4680 -19.4680 -19.4548 -19.4548 -19.3414 -19.3414 -19.3399 -19.3399 5.1674 5.1674 6.6547 6.6547 9.0905 9.0905 10.5624 10.5624 11.3520 11.3520 11.5730 11.5730 11.8888 11.8888 12.6828 12.6828 12.7112 12.7112 12.7400 12.7400 13.0894 13.0894 13.1099 13.1099 13.2167 13.2167 13.4564 13.4564 13.4994 13.4994 13.8271 13.8271 14.6475 14.6475 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3385 0.0000 ( 4820 PWs) bands (ev): -43.4134 -43.4134 -43.4134 -43.4134 -20.0673 -20.0673 -20.0673 -20.0673 -19.4485 -19.4485 -19.4485 -19.4485 -19.3597 -19.3597 -19.3597 -19.3597 5.5132 5.5132 5.5132 5.5132 10.0864 10.0864 10.0864 10.0864 11.2555 11.2555 11.2555 11.2555 12.1895 12.1895 12.1895 12.1895 12.4397 12.4397 12.4397 12.4397 13.0163 13.0163 13.0163 13.0163 13.5588 13.5588 13.5588 13.5588 14.4042 14.4042 14.4042 14.4042 14.9111 14.9111 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 0.9990 0.9990 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3385 0.1091 ( 4804 PWs) bands (ev): -43.4133 -43.4133 -43.4133 -43.4133 -20.0706 -20.0706 -20.0706 -20.0706 -19.4535 -19.4535 -19.4535 -19.4535 -19.3528 -19.3528 -19.3528 -19.3528 5.5939 5.5939 5.5939 5.5939 10.0559 10.0559 10.0559 10.0559 11.3206 11.3206 11.3206 11.3206 12.2458 12.2458 12.2458 12.2458 12.5319 12.5319 12.5319 12.5319 13.0480 13.0480 13.0480 13.0480 13.4187 13.4187 13.4187 13.4187 14.1470 14.1470 14.1470 14.1470 14.9497 14.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3385 0.2181 ( 4784 PWs) bands (ev): -43.4131 -43.4131 -43.4131 -43.4131 -20.0772 -20.0772 -20.0772 -20.0772 -19.4617 -19.4617 -19.4617 -19.4617 -19.3408 -19.3408 -19.3408 -19.3408 5.7667 5.7667 5.7667 5.7667 9.9685 9.9685 9.9685 9.9685 11.5237 11.5237 11.5237 11.5237 12.3370 12.3370 12.3370 12.3370 12.7140 12.7140 12.7140 12.7140 13.1339 13.1339 13.1339 13.1339 13.1862 13.1862 13.1862 13.1862 13.7146 13.7146 13.7146 13.7146 14.7968 14.7968 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 0.0101 0.0101 0.0101 0.0101 0.0000 0.0000 k = 0.0000-0.3385-0.3272 ( 4804 PWs) bands (ev): -43.4131 -43.4131 -43.4131 -43.4131 -20.0805 -20.0805 -20.0805 -20.0805 -19.4652 -19.4652 -19.4652 -19.4652 -19.3354 -19.3354 -19.3354 -19.3354 5.8596 5.8596 5.8596 5.8596 9.9122 9.9122 9.9122 9.9122 11.6802 11.6802 11.6802 11.6802 12.3540 12.3540 12.3540 12.3540 12.7896 12.7896 12.7896 12.7896 13.0230 13.0230 13.0230 13.0230 13.3108 13.3108 13.3108 13.3108 13.4900 13.4900 13.4900 13.4900 14.5756 14.5756 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 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 4794 PWs) bands (ev): -43.4260 -43.4260 -43.3937 -43.3937 -20.1231 -20.1231 -20.0231 -20.0231 -19.5205 -19.5205 -19.3942 -19.3942 -19.3715 -19.3715 -19.3561 -19.3561 4.0160 4.0160 7.5963 7.5963 9.9866 9.9866 10.0713 10.0713 10.2258 10.2258 11.5643 11.5643 11.8991 11.8991 11.9801 11.9801 12.1066 12.1066 12.8082 12.8082 12.8656 12.8656 12.9364 12.9364 13.2784 13.2784 13.4823 13.4823 14.5510 14.5510 14.6630 14.6630 14.8211 14.8211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1091 ( 4790 PWs) bands (ev): -43.4239 -43.4239 -43.3957 -43.3957 -20.1166 -20.1166 -20.0294 -20.0294 -19.5109 -19.5109 -19.3935 -19.3935 -19.3760 -19.3760 -19.3655 -19.3655 4.1546 4.1546 7.6148 7.6148 9.5608 9.5608 10.2898 10.2898 10.4099 10.4099 11.4740 11.4740 11.8131 11.8131 11.9694 11.9694 12.0653 12.0653 12.7448 12.7448 12.7734 12.7734 13.0135 13.0135 13.6126 13.6126 13.6326 13.6326 14.4880 14.4880 14.6781 14.6781 14.7375 14.7375 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 0.9481 0.9481 0.8084 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2181 ( 4802 PWs) bands (ev): -43.4183 -43.4183 -43.4011 -43.4011 -20.0992 -20.0992 -20.0466 -20.0466 -19.4845 -19.4845 -19.4004 -19.4004 -19.3907 -19.3907 -19.3774 -19.3774 4.4777 4.4777 7.6530 7.6530 8.8387 8.8387 10.6901 10.6901 10.7333 10.7333 11.4494 11.4494 11.4682 11.4682 12.0995 12.0995 12.2617 12.2617 12.5983 12.5983 12.6146 12.6146 12.9754 12.9754 13.8069 13.8069 14.1536 14.1536 14.3807 14.3807 14.5509 14.5509 14.7023 14.7023 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 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 k = 0.1111-0.0000-0.3272 ( 4784 PWs) bands (ev): -43.4131 -43.4131 -43.4062 -43.4062 -20.0820 -20.0820 -20.0636 -20.0636 -19.4580 -19.4580 -19.4280 -19.4280 -19.3874 -19.3874 -19.3831 -19.3831 4.6734 4.6734 7.6729 7.6729 8.4593 8.4593 10.9303 10.9303 10.9491 10.9491 11.3287 11.3287 11.4869 11.4869 12.2264 12.2264 12.3776 12.3776 12.4571 12.4571 12.5339 12.5339 12.7683 12.7683 13.9329 13.9329 14.3451 14.3451 14.4144 14.4144 14.5012 14.5012 14.6998 14.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1128-0.0000 ( 4808 PWs) bands (ev): -43.4238 -43.4238 -43.3958 -43.3958 -20.1166 -20.1166 -20.0299 -20.0299 -19.5108 -19.5108 -19.3945 -19.3945 -19.3749 -19.3749 -19.3664 -19.3664 4.2176 4.2176 7.3179 7.3179 10.0690 10.0690 10.0962 10.0962 10.4276 10.4276 11.4933 11.4933 11.8952 11.8952 11.9980 11.9980 12.0641 12.0641 12.6875 12.6875 12.8041 12.8041 12.9932 12.9932 13.4881 13.4881 13.6209 13.6209 14.5083 14.5083 14.6508 14.6508 14.8053 14.8053 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 0.9084 0.9084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1128 0.1091 ( 4800 PWs) bands (ev): -43.4219 -43.4219 -43.3975 -43.3975 -20.1118 -20.1118 -20.0361 -20.0361 -19.5032 -19.5032 -19.3962 -19.3962 -19.3875 -19.3875 -19.3615 -19.3615 4.3481 4.3481 7.3349 7.3349 9.6807 9.6807 10.3133 10.3133 10.5687 10.5687 11.4510 11.4510 11.8014 11.8014 12.0589 12.0589 12.1295 12.1295 12.6645 12.6645 12.8021 12.8021 13.0432 13.0432 13.3609 13.3609 13.9114 13.9114 14.3709 14.3709 14.5491 14.5491 14.8328 14.8328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1128 0.2181 ( 4796 PWs) bands (ev): -43.4171 -43.4171 -43.4022 -43.4022 -20.0983 -20.0983 -20.0525 -20.0525 -19.4831 -19.4831 -19.4198 -19.4198 -19.3843 -19.3843 -19.3646 -19.3646 4.6493 4.6493 7.3685 7.3685 9.0175 9.0175 10.7035 10.7035 10.8713 10.8713 11.4400 11.4400 11.5876 11.5876 12.1929 12.1929 12.3091 12.3091 12.6064 12.6064 12.6994 12.6994 12.9924 12.9924 13.6021 13.6021 14.0673 14.0673 14.1918 14.1918 14.2856 14.2856 14.8179 14.8179 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 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1128-0.3272 ( 4808 PWs) bands (ev): -43.4125 -43.4125 -43.4066 -43.4066 -20.0840 -20.0840 -20.0681 -20.0681 -19.4636 -19.4636 -19.4410 -19.4410 -19.3762 -19.3762 -19.3726 -19.3726 4.8290 4.8290 7.3848 7.3848 8.6716 8.6716 10.9641 10.9641 11.1034 11.1034 11.3089 11.3089 11.5982 11.5982 12.3168 12.3168 12.3606 12.3606 12.5605 12.5605 12.6231 12.6231 12.8076 12.8076 13.8384 13.8384 14.0639 14.0639 14.1170 14.1170 14.1973 14.1973 14.8723 14.8723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2257-0.0000 ( 4806 PWs) bands (ev): -43.4177 -43.4177 -43.4015 -43.4015 -20.0987 -20.0987 -20.0484 -20.0484 -19.4836 -19.4836 -19.4062 -19.4062 -19.3868 -19.3868 -19.3786 -19.3786 4.7918 4.7918 6.5773 6.5773 10.1357 10.1357 10.2069 10.2069 10.9579 10.9579 11.3971 11.3971 11.8296 11.8296 12.1220 12.1220 12.3047 12.3047 12.4644 12.4644 12.6204 12.6204 13.0294 13.0294 13.6161 13.6161 13.7503 13.7503 14.5412 14.5412 14.5675 14.5675 14.8637 14.8637 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 0.9338 0.9338 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2257 0.1091 ( 4802 PWs) bands (ev): -43.4166 -43.4166 -43.4025 -43.4025 -20.0978 -20.0978 -20.0538 -20.0538 -19.4822 -19.4822 -19.4220 -19.4220 -19.3839 -19.3839 -19.3650 -19.3650 4.8984 4.8984 6.6106 6.6106 9.9370 9.9370 10.3099 10.3099 10.9980 10.9980 11.4706 11.4706 11.8519 11.8519 12.2091 12.2091 12.3571 12.3571 12.4951 12.4951 12.6676 12.6676 13.0370 13.0370 13.4126 13.4126 13.8133 13.8133 14.2682 14.2682 14.4066 14.4066 14.8713 14.8713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2257 0.2181 ( 4801 PWs) bands (ev): -43.4137 -43.4137 -43.4051 -43.4051 -20.0936 -20.0936 -20.0669 -20.0669 -19.4774 -19.4774 -19.4453 -19.4453 -19.3710 -19.3710 -19.3555 -19.3555 5.1370 5.1370 6.6764 6.6764 9.4956 9.4956 10.5457 10.5457 11.2276 11.2276 11.5913 11.5913 11.8260 11.8260 12.3450 12.3450 12.4458 12.4458 12.5965 12.5965 12.7408 12.7408 12.9935 12.9935 13.3869 13.3869 13.6986 13.6986 13.8823 13.8823 14.0589 14.0589 14.6666 14.6666 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 0.0319 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2257-0.3272 ( 4794 PWs) bands (ev): -43.4111 -43.4111 -43.4076 -43.4076 -20.0872 -20.0872 -20.0778 -20.0778 -19.4708 -19.4708 -19.4590 -19.4590 -19.3601 -19.3601 -19.3572 -19.3572 5.2733 5.2733 6.7089 6.7089 9.2570 9.2570 10.6968 10.6968 11.4623 11.4623 11.5379 11.5379 11.8702 11.8702 12.3510 12.3510 12.4964 12.4964 12.6051 12.6051 12.8027 12.8027 12.9060 12.9060 13.5126 13.5126 13.5552 13.5552 13.7777 13.7777 13.8795 13.8795 14.6288 14.6288 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 0.9992 0.9992 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3385 0.0000 ( 4818 PWs) bands (ev): -43.4095 -43.4095 -43.4095 -43.4095 -20.0751 -20.0751 -20.0723 -20.0723 -19.4457 -19.4457 -19.4438 -19.4438 -19.3856 -19.3856 -19.3843 -19.3843 5.6394 5.6394 5.6418 5.6418 10.2039 10.2039 10.2056 10.2056 11.3767 11.3767 11.3796 11.3796 12.0549 12.0549 12.0581 12.0581 12.3538 12.3538 12.3624 12.3624 12.6463 12.6463 12.6571 12.6571 13.7314 13.7314 13.7341 13.7341 14.6715 14.6715 14.6819 14.6819 14.9216 14.9216 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 0.0029 0.0029 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3385 0.1091 ( 4806 PWs) bands (ev): -43.4095 -43.4095 -43.4094 -43.4094 -20.0781 -20.0781 -20.0753 -20.0753 -19.4542 -19.4542 -19.4521 -19.4521 -19.3751 -19.3751 -19.3742 -19.3742 5.7094 5.7094 5.7122 5.7122 10.1751 10.1751 10.1751 10.1751 11.4128 11.4128 11.4184 11.4184 12.1161 12.1161 12.1233 12.1233 12.4184 12.4184 12.4233 12.4233 12.7062 12.7062 12.7168 12.7168 13.5935 13.5935 13.5941 13.5941 14.3721 14.3721 14.3849 14.3849 14.8924 14.8924 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 0.9867 0.9867 0.9861 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3385 0.2181 ( 4794 PWs) bands (ev): -43.4093 -43.4093 -43.4093 -43.4093 -20.0841 -20.0841 -20.0813 -20.0813 -19.4664 -19.4664 -19.4639 -19.4639 -19.3591 -19.3591 -19.3585 -19.3585 5.8581 5.8581 5.8617 5.8617 10.0895 10.0895 10.0923 10.0923 11.5799 11.5799 11.5885 11.5885 12.1825 12.1825 12.2011 12.2011 12.5290 12.5290 12.5422 12.5422 12.8151 12.8151 12.8258 12.8258 13.3799 13.3799 13.3845 13.3845 13.9118 13.9118 13.9362 13.9362 14.7163 14.7163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3385-0.3272 ( 4796 PWs) bands (ev): -43.4093 -43.4093 -43.4093 -43.4093 -20.0871 -20.0871 -20.0843 -20.0843 -19.4712 -19.4712 -19.4686 -19.4686 -19.3524 -19.3524 -19.3520 -19.3520 5.9373 5.9373 5.9414 5.9414 10.0364 10.0364 10.0404 10.0404 11.7292 11.7292 11.7397 11.7397 12.1813 12.1813 12.2159 12.2159 12.5217 12.5217 12.5585 12.5585 12.8532 12.8532 12.8714 12.8714 13.3464 13.3464 13.3503 13.3503 13.6970 13.6970 13.7290 13.7290 14.7311 14.7312 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 0.0357 0.0357 0.0035 0.0035 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 4794 PWs) bands (ev): -43.4158 -43.4158 -43.3841 -43.3841 -20.1374 -20.1374 -20.0543 -20.0543 -19.5095 -19.5095 -19.4580 -19.4580 -19.4288 -19.4288 -19.3484 -19.3484 4.5173 4.5173 7.7224 7.7224 10.0587 10.0587 10.6112 10.6112 10.7088 10.7088 11.4647 11.4647 11.7737 11.7737 11.8475 11.8475 11.8908 11.8908 12.7137 12.7137 12.7806 12.7806 12.9692 12.9692 13.2169 13.2169 13.5781 13.5781 14.3129 14.3129 14.7601 14.7601 14.9621 14.9621 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1091 ( 4810 PWs) bands (ev): -43.4138 -43.4138 -43.3861 -43.3861 -20.1316 -20.1316 -20.0591 -20.0591 -19.5000 -19.5000 -19.4567 -19.4567 -19.4319 -19.4319 -19.3591 -19.3591 4.6279 4.6279 7.7235 7.7235 9.8824 9.8824 10.6901 10.6901 10.7849 10.7849 11.4368 11.4368 11.7114 11.7114 11.8314 11.8314 11.8636 11.8636 12.5976 12.5976 12.6763 12.6763 12.9966 12.9966 13.4019 13.4019 13.7591 13.7591 14.4039 14.4039 14.7082 14.7082 14.7840 14.7840 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2181 ( 4811 PWs) bands (ev): -43.4083 -43.4083 -43.3914 -43.3914 -20.1161 -20.1161 -20.0726 -20.0726 -19.4747 -19.4747 -19.4518 -19.4518 -19.4394 -19.4394 -19.3875 -19.3875 4.8788 4.8788 7.7257 7.7257 9.3575 9.3575 10.9326 10.9326 11.1225 11.1225 11.4746 11.4746 11.5073 11.5073 11.8482 11.8482 11.9596 11.9596 12.3657 12.3657 12.4700 12.4700 12.6645 12.6645 13.8086 13.8086 14.1270 14.1270 14.5869 14.5869 14.6504 14.6504 14.7612 14.7612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.3272 ( 4796 PWs) bands (ev): -43.4032 -43.4032 -43.3965 -43.3965 -20.1008 -20.1008 -20.0868 -20.0868 -19.4548 -19.4548 -19.4468 -19.4468 -19.4403 -19.4403 -19.4144 -19.4144 5.0246 5.0246 7.7268 7.7268 9.0577 9.0577 11.1838 11.1838 11.3794 11.3794 11.4233 11.4233 11.5119 11.5119 11.8224 11.8224 12.0804 12.0804 12.2302 12.2302 12.2741 12.2741 12.3156 12.3156 14.0322 14.0322 14.4291 14.4291 14.5698 14.5698 14.6868 14.6868 14.9689 14.9689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1128-0.0000 ( 4801 PWs) bands (ev): -43.4136 -43.4136 -43.3862 -43.3862 -20.1315 -20.1315 -20.0594 -20.0594 -19.5000 -19.5000 -19.4571 -19.4571 -19.4314 -19.4314 -19.3595 -19.3595 4.6970 4.6970 7.4727 7.4727 10.1558 10.1558 10.6300 10.6300 10.8464 10.8464 11.4451 11.4451 11.6969 11.6969 11.8312 11.8312 11.8811 11.8811 12.5855 12.5855 12.6846 12.6846 13.0429 13.0429 13.3305 13.3305 13.7197 13.7197 14.4278 14.4278 14.7157 14.7157 14.9536 14.9536 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1128 0.1091 ( 4804 PWs) bands (ev): -43.4119 -43.4119 -43.3879 -43.3879 -20.1271 -20.1271 -20.0641 -20.0641 -19.4957 -19.4957 -19.4521 -19.4521 -19.4366 -19.4366 -19.3649 -19.3649 4.7986 4.7986 7.4681 7.4681 9.9609 9.9609 10.7832 10.7832 10.8508 10.8508 11.4655 11.4655 11.6475 11.6475 11.8490 11.8490 11.9552 11.9552 12.4841 12.4841 12.6580 12.6580 13.0263 13.0263 13.3258 13.3258 13.8781 13.8781 14.4594 14.4594 14.6623 14.6623 14.7458 14.7458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1128 0.2181 ( 4816 PWs) bands (ev): -43.4071 -43.4071 -43.3925 -43.3925 -20.1150 -20.1150 -20.0770 -20.0770 -19.4852 -19.4852 -19.4538 -19.4538 -19.4319 -19.4319 -19.3808 -19.3808 5.0269 5.0269 7.4566 7.4566 9.4956 9.4956 11.0053 11.0053 11.1383 11.1383 11.4883 11.4883 11.5766 11.5766 11.8949 11.8949 12.0572 12.0572 12.3323 12.3323 12.5193 12.5193 12.7344 12.7344 13.5813 13.5813 14.1092 14.1092 14.4368 14.4368 14.5825 14.5825 14.6994 14.6994 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1128-0.3272 ( 4806 PWs) bands (ev): -43.4027 -43.4027 -43.3969 -43.3969 -20.1023 -20.1023 -20.0900 -20.0900 -19.4751 -19.4751 -19.4654 -19.4654 -19.4138 -19.4138 -19.3987 -19.3987 5.1579 5.1579 7.4488 7.4488 9.2409 9.2409 11.1328 11.1328 11.4114 11.4114 11.4908 11.4908 11.6066 11.6066 11.8411 11.8411 12.1479 12.1479 12.2467 12.2467 12.3757 12.3757 12.4479 12.4479 13.7975 13.7975 14.2814 14.2814 14.4435 14.4435 14.4976 14.4976 14.7707 14.7707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2257-0.0000 ( 4822 PWs) bands (ev): -43.4077 -43.4077 -43.3919 -43.3919 -20.1156 -20.1156 -20.0737 -20.0737 -19.4750 -19.4750 -19.4540 -19.4540 -19.4366 -19.4366 -19.3891 -19.3891 5.2098 5.2098 6.8089 6.8089 10.3611 10.3611 10.5924 10.5924 11.2599 11.2599 11.4493 11.4493 11.6429 11.6429 11.9057 11.9057 11.9413 11.9413 12.3170 12.3170 12.4448 12.4448 12.6930 12.6930 13.7207 13.7207 13.9759 13.9759 14.6561 14.6561 14.6773 14.6773 14.9139 14.9139 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2257 0.1091 ( 4808 PWs) bands (ev): -43.4067 -43.4067 -43.3929 -43.3929 -20.1146 -20.1146 -20.0778 -20.0778 -19.4851 -19.4851 -19.4551 -19.4551 -19.4305 -19.4305 -19.3818 -19.3818 5.2856 5.2856 6.8134 6.8134 10.1669 10.1669 10.7137 10.7137 11.1980 11.1980 11.6114 11.6114 11.6601 11.6601 11.9344 11.9344 12.0467 12.0467 12.2950 12.2950 12.4759 12.4759 12.7311 12.7311 13.5585 13.5585 13.9686 13.9686 14.5083 14.5083 14.5969 14.5969 14.6978 14.6978 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2257 0.2181 ( 4804 PWs) bands (ev): -43.4039 -43.4039 -43.3955 -43.3955 -20.1106 -20.1106 -20.0881 -20.0881 -19.4927 -19.4927 -19.4738 -19.4738 -19.4056 -19.4056 -19.3762 -19.3762 5.4512 5.4512 6.8204 6.8204 9.8527 9.8527 10.7728 10.7728 11.4128 11.4128 11.6956 11.6956 11.7789 11.7789 12.0152 12.0152 12.1483 12.1483 12.3101 12.3101 12.5003 12.5003 12.6638 12.6638 13.4023 13.4023 13.8954 13.8954 14.2546 14.2546 14.4088 14.4088 14.6391 14.6391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2257-0.3272 ( 4812 PWs) bands (ev): -43.4014 -43.4014 -43.3980 -43.3980 -20.1049 -20.1049 -20.0969 -20.0969 -19.4924 -19.4924 -19.4845 -19.4845 -19.3884 -19.3884 -19.3808 -19.3808 5.5426 5.5426 6.8226 6.8226 9.6933 9.6933 10.7842 10.7842 11.6769 11.6769 11.7717 11.7717 11.8073 11.8073 11.9280 11.9280 12.2559 12.2559 12.2809 12.2809 12.4669 12.4669 12.5335 12.5335 13.3973 13.3973 13.9105 13.9105 14.1683 14.1683 14.3382 14.3382 14.7422 14.7422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3385 0.0000 ( 4830 PWs) bands (ev): -43.3998 -43.3998 -43.3998 -43.3998 -20.0965 -20.0965 -20.0920 -20.0920 -19.4581 -19.4581 -19.4485 -19.4485 -19.4281 -19.4281 -19.4234 -19.4234 5.9677 5.9677 5.9715 5.9715 10.5038 10.5038 10.5041 10.5041 11.5918 11.5918 11.6117 11.6117 11.8690 11.8690 11.8779 11.8779 12.0179 12.0179 12.0217 12.0217 12.2291 12.2291 12.2435 12.2435 14.0317 14.0317 14.0325 14.0325 14.7461 14.7461 14.7475 14.7475 15.1415 15.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3385 0.1091 ( 4818 PWs) bands (ev): -43.3997 -43.3997 -43.3997 -43.3997 -20.0988 -20.0988 -20.0943 -20.0943 -19.4739 -19.4739 -19.4677 -19.4677 -19.4070 -19.4070 -19.4057 -19.4057 6.0059 6.0059 6.0103 6.0103 10.4434 10.4434 10.4455 10.4455 11.5979 11.5979 11.6218 11.6218 11.9320 11.9320 11.9453 11.9453 12.0960 12.0960 12.0985 12.0985 12.3139 12.3139 12.3243 12.3243 13.8810 13.8810 13.8828 13.8828 14.5475 14.5475 14.5509 14.5509 14.9249 14.9249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3385 0.2181 ( 4796 PWs) bands (ev): -43.3997 -43.3997 -43.3996 -43.3996 -20.1033 -20.1033 -20.0988 -20.0988 -19.4914 -19.4914 -19.4858 -19.4858 -19.3850 -19.3850 -19.3844 -19.3844 6.0852 6.0852 6.0908 6.0908 10.3211 10.3211 10.3257 10.3257 11.7617 11.7617 11.7875 11.7875 11.9931 11.9931 12.0042 12.0042 12.2152 12.2152 12.2189 12.2189 12.4121 12.4121 12.4144 12.4144 13.5974 13.5974 13.6001 13.6001 14.2709 14.2709 14.2859 14.2859 14.8926 14.8929 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 0.9825 0.9825 0.9787 0.9787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3385-0.3272 ( 4784 PWs) bands (ev): -43.3996 -43.3996 -43.3996 -43.3996 -20.1055 -20.1055 -20.1010 -20.1010 -19.4978 -19.4978 -19.4923 -19.4923 -19.3767 -19.3767 -19.3761 -19.3761 6.1264 6.1264 6.1327 6.1327 10.2616 10.2616 10.2670 10.2670 11.9216 11.9216 11.9531 11.9531 12.0666 12.0666 12.0996 12.0996 12.1682 12.1682 12.1769 12.1769 12.3813 12.3813 12.3890 12.3890 13.5060 13.5060 13.5063 13.5063 14.1593 14.1593 14.1804 14.1804 15.0727 15.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4816 PWs) bands (ev): -43.4042 -43.4042 -43.3731 -43.3731 -20.1606 -20.1606 -20.0995 -20.0995 -19.5254 -19.5254 -19.4941 -19.4941 -19.4833 -19.4833 -19.3387 -19.3387 5.1670 5.1670 7.8466 7.8466 10.0821 10.0821 11.2276 11.2276 11.3397 11.3397 11.3791 11.3791 11.6717 11.6717 11.6996 11.6996 11.7887 11.7887 12.6435 12.6435 12.7164 12.7164 13.0703 13.0703 13.1086 13.1086 13.6514 13.6514 13.7931 13.7931 14.4203 14.4203 14.7972 14.7972 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 0.5141 0.5141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1091 ( 4823 PWs) bands (ev): -43.4022 -43.4022 -43.3751 -43.3751 -20.1556 -20.1556 -20.1025 -20.1025 -19.5232 -19.5232 -19.4882 -19.4882 -19.4831 -19.4831 -19.3491 -19.3491 5.2328 5.2328 7.8296 7.8296 10.0910 10.0910 11.0811 11.0811 11.2299 11.2299 11.5293 11.5293 11.6506 11.6506 11.7173 11.7173 11.7835 11.7835 12.5444 12.5444 12.5695 12.5695 12.9266 12.9266 13.1689 13.1689 13.8632 13.8632 13.9925 13.9925 14.4628 14.4628 14.8124 14.8124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2181 ( 4827 PWs) bands (ev): -43.3969 -43.3969 -43.3804 -43.3804 -20.1428 -20.1428 -20.1113 -20.1113 -19.5170 -19.5170 -19.4964 -19.4964 -19.4577 -19.4577 -19.3768 -19.3768 5.3756 5.3756 7.7962 7.7962 9.9710 9.9710 10.9296 10.9296 11.2899 11.2899 11.5461 11.5461 11.6015 11.6015 11.8237 11.8237 11.8624 11.8624 12.2693 12.2693 12.3214 12.3214 12.5549 12.5549 13.4405 13.4405 14.2347 14.2347 14.3885 14.3885 14.6847 14.6847 14.8132 14.8132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3272 ( 4810 PWs) bands (ev): -43.3920 -43.3920 -43.3853 -43.3853 -20.1301 -20.1301 -20.1220 -20.1220 -19.5095 -19.5095 -19.5053 -19.5053 -19.4307 -19.4307 -19.4044 -19.4044 5.4537 5.4537 7.7798 7.7798 9.8347 9.8347 10.9671 10.9671 11.3687 11.3687 11.5039 11.5039 11.6383 11.6383 11.8622 11.8622 11.9476 11.9476 12.0754 12.0754 12.1594 12.1594 12.3822 12.3822 13.5909 13.5909 14.5632 14.5632 14.6047 14.6047 14.6462 14.6462 14.8138 14.8138 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 0.9890 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1128-0.0000 ( 4808 PWs) bands (ev): -43.4021 -43.4021 -43.3752 -43.3752 -20.1556 -20.1556 -20.1025 -20.1025 -19.5233 -19.5233 -19.4919 -19.4919 -19.4793 -19.4793 -19.3494 -19.3494 5.3127 5.3127 7.6258 7.6258 10.1974 10.1974 11.2297 11.2297 11.3385 11.3385 11.3542 11.3542 11.5628 11.5628 11.6733 11.6733 11.8470 11.8470 12.5255 12.5255 12.5615 12.5615 12.9395 12.9395 13.3028 13.3028 13.7774 13.7774 14.0142 14.0142 14.4579 14.4579 14.6838 14.6838 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1128 0.1091 ( 4802 PWs) bands (ev): -43.4004 -43.4004 -43.3769 -43.3769 -20.1518 -20.1518 -20.1055 -20.1055 -19.5254 -19.5254 -19.4939 -19.4939 -19.4693 -19.4693 -19.3559 -19.3559 5.3686 5.3686 7.5936 7.5936 10.1647 10.1647 11.0890 11.0890 11.2637 11.2637 11.4911 11.4911 11.5693 11.5693 11.7597 11.7597 11.9419 11.9419 12.3728 12.3728 12.5560 12.5560 12.8190 12.8190 13.2736 13.2736 13.9188 13.9188 14.1213 14.1213 14.4223 14.4223 14.8523 14.8523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1128 0.2181 ( 4817 PWs) bands (ev): -43.3958 -43.3958 -43.3815 -43.3815 -20.1416 -20.1416 -20.1141 -20.1141 -19.5247 -19.5247 -19.5047 -19.5047 -19.4415 -19.4415 -19.3748 -19.3748 5.4891 5.4891 7.5281 7.5281 10.0685 10.0685 10.8688 10.8688 11.3135 11.3135 11.5419 11.5419 11.6732 11.6732 11.8924 11.8924 12.0132 12.0132 12.1813 12.1813 12.4592 12.4592 12.5484 12.5484 13.3737 13.3737 14.2109 14.2109 14.4000 14.4000 14.5728 14.5728 14.8133 14.8133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1128-0.3272 ( 4820 PWs) bands (ev): -43.3915 -43.3915 -43.3858 -43.3858 -20.1311 -20.1311 -20.1238 -20.1238 -19.5192 -19.5192 -19.5149 -19.5149 -19.4162 -19.4162 -19.3961 -19.3961 5.5545 5.5545 7.4941 7.4941 10.0013 10.0013 10.7696 10.7696 11.3803 11.3803 11.6069 11.6069 11.7911 11.7911 11.8678 11.8678 11.9985 11.9985 12.0442 12.0442 12.3821 12.3821 12.4579 12.4579 13.5081 13.5081 14.4631 14.4631 14.5750 14.5750 14.5971 14.5971 14.7816 14.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2257-0.0000 ( 4810 PWs) bands (ev): -43.3964 -43.3964 -43.3809 -43.3809 -20.1425 -20.1425 -20.1115 -20.1115 -19.5176 -19.5176 -19.4984 -19.4984 -19.4542 -19.4542 -19.3781 -19.3781 5.7306 5.7306 7.0565 7.0565 10.4849 10.4849 11.1031 11.1031 11.2868 11.2868 11.3062 11.3062 11.6243 11.6243 11.7153 11.7153 11.9392 11.9392 12.2632 12.2632 12.2784 12.2784 12.5328 12.5328 13.7570 13.7570 14.0540 14.0540 14.4671 14.4671 14.5232 14.5232 14.6911 14.6911 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2257 0.1091 ( 4813 PWs) bands (ev): -43.3954 -43.3954 -43.3819 -43.3819 -20.1414 -20.1414 -20.1142 -20.1142 -19.5251 -19.5251 -19.5054 -19.5054 -19.4398 -19.4398 -19.3757 -19.3757 5.7589 5.7589 7.0198 7.0198 10.3576 10.3576 10.9560 10.9560 11.3324 11.3324 11.4697 11.4697 11.6586 11.6586 11.8207 11.8207 12.0355 12.0355 12.2432 12.2432 12.3879 12.3879 12.5023 12.5023 13.6145 13.6145 14.0429 14.0429 14.3973 14.3973 14.5434 14.5434 14.7768 14.7768 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 0.9407 0.9407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2257 0.2181 ( 4808 PWs) bands (ev): -43.3928 -43.3928 -43.3845 -43.3845 -20.1377 -20.1377 -20.1212 -20.1212 -19.5333 -19.5333 -19.5199 -19.5199 -19.4124 -19.4124 -19.3757 -19.3757 5.8191 5.8191 6.9475 6.9475 10.2210 10.2210 10.6505 10.6505 11.5510 11.5510 11.5804 11.5804 11.8169 11.8169 11.9728 11.9728 12.0740 12.0740 12.2340 12.2340 12.4884 12.4884 12.5928 12.5928 13.4093 13.4093 14.0394 14.0394 14.5170 14.5170 14.6288 14.6288 14.7865 14.7865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2257-0.3272 ( 4814 PWs) bands (ev): -43.3903 -43.3903 -43.3870 -43.3870 -20.1330 -20.1330 -20.1276 -20.1276 -19.5340 -19.5340 -19.5287 -19.5287 -19.3932 -19.3932 -19.3831 -19.3831 5.8513 5.8513 6.9115 6.9115 10.1874 10.1874 10.5102 10.5102 11.6249 11.6249 11.6566 11.6566 11.9316 11.9316 11.9695 11.9695 12.0405 12.0405 12.1889 12.1889 12.5941 12.5941 12.6482 12.6482 13.3880 13.3880 14.0018 14.0018 14.6648 14.6648 14.6963 14.6963 14.8789 14.8789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3385 0.0000 ( 4822 PWs) bands (ev): -43.3886 -43.3886 -43.3886 -43.3886 -20.1281 -20.1281 -20.1240 -20.1240 -19.5115 -19.5115 -19.5057 -19.5057 -19.4173 -19.4173 -19.4160 -19.4160 6.3538 6.3538 6.3573 6.3573 10.7981 10.7981 10.8050 10.8050 11.3297 11.3297 11.3454 11.3454 11.7698 11.7698 11.7721 11.7721 11.9658 11.9658 11.9942 11.9942 12.2086 12.2086 12.2478 12.2478 14.0971 14.0971 14.1032 14.1032 14.6041 14.6041 14.6226 14.6226 15.0269 15.0269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3385 0.1091 ( 4808 PWs) bands (ev): -43.3886 -43.3886 -43.3886 -43.3886 -20.1295 -20.1295 -20.1254 -20.1254 -19.5203 -19.5203 -19.5148 -19.5148 -19.4063 -19.4063 -19.4052 -19.4052 6.3447 6.3447 6.3487 6.3487 10.6344 10.6344 10.6385 10.6385 11.4643 11.4643 11.4792 11.4792 11.8186 11.8186 11.8230 11.8230 12.0349 12.0349 12.0633 12.0633 12.3086 12.3086 12.3438 12.3438 13.9835 13.9835 13.9888 13.9888 14.5803 14.5803 14.6012 14.6012 14.9884 14.9884 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 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 k = 0.3333-0.3385 0.2181 ( 4812 PWs) bands (ev): -43.3886 -43.3886 -43.3886 -43.3886 -20.1323 -20.1323 -20.1283 -20.1283 -19.5341 -19.5341 -19.5288 -19.5288 -19.3884 -19.3884 -19.3877 -19.3877 6.3275 6.3275 6.3324 6.3324 10.4059 10.4059 10.4083 10.4083 11.7137 11.7137 11.7250 11.7250 11.8741 11.8741 11.8746 11.8746 12.1095 12.1095 12.1168 12.1168 12.5790 12.5790 12.5939 12.5939 13.7171 13.7171 13.7209 13.7209 14.6692 14.6692 14.6872 14.6872 14.9661 14.9661 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 0.0084 0.0084 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3385-0.3272 ( 4816 PWs) bands (ev): -43.3886 -43.3886 -43.3886 -43.3886 -20.1338 -20.1338 -20.1297 -20.1297 -19.5398 -19.5398 -19.5346 -19.5346 -19.3808 -19.3808 -19.3801 -19.3801 6.3194 6.3194 6.3247 6.3247 10.3158 10.3158 10.3178 10.3178 11.7712 11.7712 11.7718 11.7718 11.9321 11.9321 11.9478 11.9478 12.2021 12.2021 12.2103 12.2103 12.6834 12.6834 12.6837 12.6837 13.5446 13.5446 13.5514 13.5514 14.7662 14.7662 14.7697 14.7697 15.1094 15.1094 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 0.9996 0.9996 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 4804 PWs) bands (ev): -43.3966 -43.3966 -43.3659 -43.3659 -20.1802 -20.1802 -20.1347 -20.1347 -19.5615 -19.5615 -19.5130 -19.5130 -19.4860 -19.4860 -19.3324 -19.3324 5.6572 5.6572 7.9113 7.9113 10.1436 10.1436 11.1854 11.1854 11.5395 11.5395 11.5734 11.5734 11.6033 11.6033 11.8805 11.8805 11.9758 11.9758 12.6539 12.6539 12.7698 12.7698 12.8965 12.8965 13.2293 13.2293 13.2891 13.2891 13.6488 13.6488 14.0559 14.0559 14.5551 14.5551 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 0.5617 0.5617 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1091 ( 4813 PWs) bands (ev): -43.3947 -43.3947 -43.3679 -43.3679 -20.1759 -20.1759 -20.1364 -20.1364 -19.5589 -19.5589 -19.5170 -19.5170 -19.4761 -19.4761 -19.3425 -19.3425 5.6812 5.6812 7.8848 7.8848 10.2231 10.2231 10.9796 10.9796 11.4183 11.4183 11.5646 11.5646 11.6062 11.6062 11.9463 11.9463 12.0394 12.0394 12.4455 12.4455 12.7092 12.7092 12.8506 12.8506 12.9911 12.9911 13.6304 13.6304 13.8482 13.8482 14.3447 14.3447 14.5891 14.5891 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 0.8315 0.8315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2181 ( 4821 PWs) bands (ev): -43.3895 -43.3895 -43.3731 -43.3731 -20.1652 -20.1652 -20.1421 -20.1421 -19.5514 -19.5514 -19.5272 -19.5272 -19.4493 -19.4493 -19.3696 -19.3696 5.7313 5.7313 7.8335 7.8335 10.3730 10.3730 10.6868 10.6868 11.2176 11.2176 11.5382 11.5382 11.6630 11.6630 11.9075 11.9075 12.1700 12.1700 12.1865 12.1865 12.3323 12.3323 12.8198 12.8198 13.2125 13.2125 14.0759 14.0759 14.2002 14.2002 14.3926 14.3926 14.6461 14.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.3272 ( 4828 PWs) bands (ev): -43.3846 -43.3846 -43.3781 -43.3781 -20.1540 -20.1540 -20.1507 -20.1507 -19.5414 -19.5414 -19.5386 -19.5386 -19.4219 -19.4219 -19.3972 -19.3972 5.7575 5.7575 7.8086 7.8086 10.3765 10.3765 10.6509 10.6509 11.1241 11.1241 11.5225 11.5225 11.7093 11.7093 11.9033 11.9033 12.0705 12.0705 12.1021 12.1021 12.2544 12.2544 12.8466 12.8466 13.3302 13.3302 14.2482 14.2482 14.3096 14.3096 14.5826 14.5826 14.6691 14.6691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1128-0.0000 ( 4793 PWs) bands (ev): -43.3946 -43.3946 -43.3680 -43.3680 -20.1758 -20.1758 -20.1363 -20.1363 -19.5590 -19.5590 -19.5178 -19.5178 -19.4749 -19.4749 -19.3427 -19.3427 5.7722 5.7722 7.7079 7.7079 10.2656 10.2656 11.1112 11.1112 11.3953 11.3953 11.4928 11.4928 11.5876 11.5876 11.8684 11.8684 12.0507 12.0507 12.5212 12.5212 12.5982 12.5982 12.7681 12.7681 13.3626 13.3626 13.6510 13.6510 13.7549 13.7549 14.1260 14.1260 14.4583 14.4583 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 0.5212 0.5212 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1128 0.1091 ( 4811 PWs) bands (ev): -43.3929 -43.3929 -43.3697 -43.3697 -20.1726 -20.1726 -20.1381 -20.1381 -19.5590 -19.5590 -19.5226 -19.5226 -19.4637 -19.4637 -19.3493 -19.3493 5.7861 5.7861 7.6574 7.6574 10.2874 10.2874 11.0355 11.0355 11.2934 11.2934 11.4980 11.4980 11.5256 11.5256 11.9794 11.9794 12.1781 12.1781 12.4517 12.4517 12.5395 12.5395 12.6652 12.6652 13.2566 13.2566 13.8798 13.8798 13.9003 13.9003 14.2543 14.2543 14.6966 14.6966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1128 0.2181 ( 4819 PWs) bands (ev): -43.3884 -43.3884 -43.3743 -43.3743 -20.1640 -20.1640 -20.1438 -20.1438 -19.5560 -19.5560 -19.5344 -19.5344 -19.4360 -19.4360 -19.3686 -19.3686 5.8155 5.8155 7.5585 7.5585 10.3654 10.3654 10.8349 10.8349 11.0934 11.0934 11.5488 11.5488 11.6011 11.6011 11.9814 11.9814 12.0889 12.0889 12.1730 12.1730 12.6886 12.6886 12.8579 12.8579 13.2809 13.2809 14.0789 14.0789 14.2799 14.2799 14.4170 14.4170 14.6808 14.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1128-0.3272 ( 4822 PWs) bands (ev): -43.3842 -43.3842 -43.3785 -43.3785 -20.1547 -20.1547 -20.1517 -20.1517 -19.5481 -19.5481 -19.5464 -19.5464 -19.4102 -19.4102 -19.3903 -19.3903 5.8310 5.8310 7.5099 7.5099 10.4732 10.4732 10.6462 10.6462 11.0388 11.0388 11.5865 11.5865 11.7229 11.7229 11.7851 11.7851 12.0196 12.0196 12.1063 12.1063 12.8220 12.8220 12.9550 12.9550 13.3838 13.3838 14.2381 14.2381 14.3061 14.3061 14.5355 14.5355 14.7070 14.7070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2257-0.0000 ( 4806 PWs) bands (ev): -43.3890 -43.3890 -43.3737 -43.3737 -20.1649 -20.1649 -20.1419 -20.1419 -19.5517 -19.5517 -19.5284 -19.5284 -19.4466 -19.4466 -19.3706 -19.3706 6.1055 6.1055 7.2051 7.2051 10.5773 10.5773 11.0217 11.0217 11.2038 11.2038 11.2417 11.2417 11.5872 11.5872 11.8537 11.8537 11.9160 11.9160 12.3398 12.3398 12.5188 12.5188 12.6029 12.6029 13.7350 13.7350 13.9430 13.9430 14.2293 14.2293 14.2664 14.2664 14.3896 14.3896 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2257 0.1091 ( 4816 PWs) bands (ev): -43.3880 -43.3880 -43.3747 -43.3747 -20.1638 -20.1638 -20.1436 -20.1436 -19.5562 -19.5562 -19.5349 -19.5349 -19.4343 -19.4343 -19.3693 -19.3693 6.0918 6.0918 7.1368 7.1368 10.4560 10.4560 10.9442 10.9442 11.1942 11.1942 11.3449 11.3449 11.5610 11.5610 11.9616 11.9616 12.0168 12.0168 12.2302 12.2302 12.6780 12.6780 12.7889 12.7889 13.6131 13.6131 14.0060 14.0060 14.2370 14.2370 14.3825 14.3825 14.5486 14.5486 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 0.9463 0.9463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2257 0.2181 ( 4819 PWs) bands (ev): -43.3855 -43.3855 -43.3773 -43.3773 -20.1605 -20.1605 -20.1485 -20.1485 -19.5616 -19.5616 -19.5485 -19.5485 -19.4086 -19.4086 -19.3709 -19.3709 6.0664 6.0664 7.0081 7.0081 10.3111 10.3111 10.6253 10.6253 11.4144 11.4144 11.5103 11.5103 11.6518 11.6518 11.8576 11.8576 11.9614 11.9614 12.3078 12.3078 13.1159 13.1159 13.2304 13.2304 13.4462 13.4462 14.1112 14.1112 14.3285 14.3285 14.4092 14.4092 14.7689 14.7689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2257-0.3272 ( 4826 PWs) bands (ev): -43.3830 -43.3830 -43.3798 -43.3798 -20.1560 -20.1560 -20.1537 -20.1537 -19.5603 -19.5603 -19.5581 -19.5581 -19.3895 -19.3895 -19.3791 -19.3791 6.0545 6.0545 6.9470 6.9470 10.2811 10.2811 10.4683 10.4683 11.4953 11.4953 11.6256 11.6256 11.7307 11.7307 11.8037 11.8037 11.8198 11.8198 12.4251 12.4251 13.2683 13.2683 13.4886 13.4886 13.5125 13.5125 14.0692 14.0692 14.3110 14.3110 14.4456 14.4456 14.9395 14.9395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3385-0.0000 ( 4818 PWs) bands (ev): -43.3814 -43.3814 -43.3814 -43.3814 -20.1528 -20.1528 -20.1512 -20.1512 -19.5419 -19.5419 -19.5397 -19.5397 -19.4088 -19.4088 -19.4084 -19.4084 6.6139 6.6139 6.6153 6.6153 10.9230 10.9230 10.9356 10.9356 11.0601 11.0601 11.0746 11.0746 11.6534 11.6534 11.6534 11.6534 12.0446 12.0446 12.0553 12.0553 12.5692 12.5692 12.5832 12.5832 13.9986 13.9986 14.0017 14.0017 14.2825 14.2825 14.2917 14.2917 14.9719 14.9719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3385 0.1091 ( 4820 PWs) bands (ev): -43.3814 -43.3814 -43.3814 -43.3814 -20.1537 -20.1537 -20.1521 -20.1521 -19.5487 -19.5487 -19.5467 -19.5467 -19.3999 -19.3999 -19.3996 -19.3996 6.5654 6.5654 6.5670 6.5670 10.6873 10.6873 10.6895 10.6895 11.2290 11.2290 11.2338 11.2338 11.7410 11.7410 11.7410 11.7410 12.0336 12.0336 12.0376 12.0376 12.8375 12.8375 12.8463 12.8463 13.9883 13.9883 13.9909 13.9909 14.2747 14.2747 14.2845 14.2845 15.0222 15.0222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3385 0.2181 ( 4828 PWs) bands (ev): -43.3814 -43.3814 -43.3814 -43.3814 -20.1556 -20.1556 -20.1540 -20.1540 -19.5604 -19.5604 -19.5583 -19.5583 -19.3843 -19.3843 -19.3840 -19.3840 6.4740 6.4740 6.4759 6.4759 10.3872 10.3872 10.3877 10.3877 11.5046 11.5046 11.5075 11.5075 11.7522 11.7522 11.7557 11.7557 12.1343 12.1343 12.1388 12.1388 13.4058 13.4058 13.4071 13.4071 13.8121 13.8121 13.8175 13.8175 14.3619 14.3619 14.3728 14.3728 15.1053 15.1053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3385-0.3272 ( 4832 PWs) bands (ev): -43.3814 -43.3814 -43.3814 -43.3814 -20.1565 -20.1565 -20.1549 -20.1549 -19.5654 -19.5654 -19.5634 -19.5634 -19.3773 -19.3773 -19.3770 -19.3770 6.4307 6.4307 6.4327 6.4327 10.2741 10.2741 10.2743 10.2743 11.5557 11.5557 11.5567 11.5567 11.7386 11.7386 11.7429 11.7429 12.3953 12.3953 12.4020 12.4020 13.4106 13.4106 13.4215 13.4215 13.7863 13.7863 13.7996 13.7996 14.5899 14.5899 14.5996 14.5996 15.1338 15.1339 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.6522 ev ! total energy = -355.69330729 Ry Harris-Foulkes estimate = -355.69330730 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.32269698 Ry hartree contribution = 62.10595625 Ry xc contribution = -91.69085088 Ry ewald contribution = -261.78557216 Ry smearing contrib. (-TS) = -0.00014352 Ry convergence has been achieved in 20 iterations Writing output data file TiFeH.save init_run : 1.98s CPU 2.10s WALL ( 1 calls) electrons : 167.14s CPU 170.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.83s CPU 1.91s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 147.28s CPU 150.42s WALL ( 20 calls) sum_band : 18.76s CPU 19.03s WALL ( 20 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 21 calls) v_h : 0.00s CPU 0.00s WALL ( 21 calls) v_xc : 0.05s CPU 0.04s WALL ( 21 calls) newd : 1.01s CPU 1.02s WALL ( 21 calls) mix_rho : 0.04s CPU 0.04s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.43s WALL ( 3280 calls) cegterg : 138.68s CPU 140.93s WALL ( 1600 calls) Called by sum_band: sum_band:bec : 3.48s CPU 3.48s WALL ( 1600 calls) addusdens : 0.31s CPU 0.32s WALL ( 20 calls) Called by *egterg: h_psi : 82.75s CPU 84.51s WALL ( 6937 calls) s_psi : 4.40s CPU 4.21s WALL ( 6937 calls) g_psi : 0.24s CPU 0.25s WALL ( 5257 calls) cdiaghg : 36.93s CPU 37.68s WALL ( 6857 calls) cegterg:over : 5.00s CPU 5.04s WALL ( 5257 calls) cegterg:upda : 4.40s CPU 4.38s WALL ( 5257 calls) cegterg:last : 1.79s CPU 1.83s WALL ( 1785 calls) cdiaghg:chol : 2.22s CPU 2.21s WALL ( 6857 calls) cdiaghg:inve : 1.26s CPU 1.33s WALL ( 6857 calls) cdiaghg:para : 2.15s CPU 2.20s WALL ( 13714 calls) Called by h_psi: h_psi:vloc : 69.20s CPU 70.41s WALL ( 6937 calls) h_psi:vnl : 13.26s CPU 13.80s WALL ( 6937 calls) add_vuspsi : 7.09s CPU 7.18s WALL ( 6937 calls) General routines calbec : 7.98s CPU 8.51s WALL ( 8537 calls) fft : 0.06s CPU 0.08s WALL ( 395 calls) fftw : 76.88s CPU 78.30s WALL ( 1067088 calls) Parallel routines fft_scatter : 32.93s CPU 33.33s WALL ( 1067483 calls) PWSCF : 2m53.78s CPU 3m 0.74s WALL This run was terminated on: 18:11:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=