Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:33:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 49 14 1046 1017 162 Max 51 50 15 1048 1031 165 Sum 1789 1765 517 37699 36891 5861 bravais-lattice index = 14 lattice parameter (alat) = 8.3337 a.u. unit-cell volume = 381.9150 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 8.333692 celldm(2)= 1.000000 celldm(3)= 0.659864 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.659864 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.515464 ) 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3299320 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3299320 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3299320 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3299320 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3299320 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3299320 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3299320 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3299320 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 50 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 0.1683849), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3367698), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5051546), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.6735395), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1683849), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.3367698), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.5051546), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.6735395), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1683849), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.3367698), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.5051546), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.6735395), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1683849), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.3367698), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.5051546), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.6735395), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1666667 0.1666667 0.1683849), wk = 0.0246914 k( 23) = ( 0.1666667 0.1666667 0.3367698), wk = 0.0246914 k( 24) = ( 0.1666667 0.1666667 0.5051546), wk = 0.0246914 k( 25) = ( 0.1666667 0.1666667 0.6735395), wk = 0.0246914 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3333333 0.1683849), wk = 0.0493827 k( 28) = ( 0.1666667 0.3333333 0.3367698), wk = 0.0493827 k( 29) = ( 0.1666667 0.3333333 0.5051546), wk = 0.0493827 k( 30) = ( 0.1666667 0.3333333 0.6735395), wk = 0.0493827 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1683849), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.3367698), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.5051546), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.6735395), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0123457 k( 37) = ( 0.3333333 0.3333333 0.1683849), wk = 0.0246914 k( 38) = ( 0.3333333 0.3333333 0.3367698), wk = 0.0246914 k( 39) = ( 0.3333333 0.3333333 0.5051546), wk = 0.0246914 k( 40) = ( 0.3333333 0.3333333 0.6735395), wk = 0.0246914 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1683849), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.3367698), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.5051546), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.6735395), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1683849), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.3367698), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.5051546), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.6735395), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0123457 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0246914 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0246914 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0246914 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0246914 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0493827 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0493827 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0493827 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0493827 k( 31) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1111111), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.2222222), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.4444444), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0123457 k( 37) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0246914 k( 38) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0246914 k( 39) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0246914 k( 40) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0246914 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1111111), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.2222222), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.4444444), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0061728 Dense grid: 37699 G-vectors FFT dimensions: ( 48, 48, 32) Smooth grid: 36891 G-vectors FFT dimensions: ( 48, 48, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 268, 62) NL pseudopotentials 0.25 Mb ( 134, 124) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1048) G-vector shells 0.00 Mb ( 539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 268, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 51.99716, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 31.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 7.0 secs total energy = -468.55012507 Ry Harris-Foulkes estimate = -473.96315200 Ry estimated scf accuracy < 6.49242861 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 16.5 secs total energy = -464.02890669 Ry Harris-Foulkes estimate = -483.42866491 Ry estimated scf accuracy < 69.76346173 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 25.7 secs total energy = -472.48797919 Ry Harris-Foulkes estimate = -472.67865796 Ry estimated scf accuracy < 1.21604584 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 1.2 total cpu time spent up to now is 29.4 secs total energy = -472.21977348 Ry Harris-Foulkes estimate = -472.51017001 Ry estimated scf accuracy < 0.73772618 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.3 total cpu time spent up to now is 33.7 secs total energy = -472.33483179 Ry Harris-Foulkes estimate = -472.33377856 Ry estimated scf accuracy < 0.00337406 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 6.5 total cpu time spent up to now is 43.9 secs total energy = -472.39658156 Ry Harris-Foulkes estimate = -472.44156686 Ry estimated scf accuracy < 0.33282569 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 5.1 total cpu time spent up to now is 53.2 secs total energy = -472.41044832 Ry Harris-Foulkes estimate = -472.40829577 Ry estimated scf accuracy < 0.05962598 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 56.9 secs total energy = -472.39751996 Ry Harris-Foulkes estimate = -472.41068272 Ry estimated scf accuracy < 0.07715406 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 4.2 total cpu time spent up to now is 64.9 secs total energy = -472.40075708 Ry Harris-Foulkes estimate = -472.40104456 Ry estimated scf accuracy < 0.01484250 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 68.7 secs total energy = -472.39881133 Ry Harris-Foulkes estimate = -472.40076637 Ry estimated scf accuracy < 0.01351548 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 72.6 secs total energy = -472.39885617 Ry Harris-Foulkes estimate = -472.39913689 Ry estimated scf accuracy < 0.00482342 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 76.5 secs total energy = -472.39887274 Ry Harris-Foulkes estimate = -472.39891462 Ry estimated scf accuracy < 0.00337531 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 1.2 total cpu time spent up to now is 80.4 secs total energy = -472.39845780 Ry Harris-Foulkes estimate = -472.39895089 Ry estimated scf accuracy < 0.00260380 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 5.4 total cpu time spent up to now is 86.8 secs total energy = -472.39910936 Ry Harris-Foulkes estimate = -472.39910011 Ry estimated scf accuracy < 0.00019198 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 3.2 total cpu time spent up to now is 91.9 secs total energy = -472.39901126 Ry Harris-Foulkes estimate = -472.39913257 Ry estimated scf accuracy < 0.00034126 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 2.9 total cpu time spent up to now is 96.9 secs total energy = -472.39905561 Ry Harris-Foulkes estimate = -472.39905797 Ry estimated scf accuracy < 0.00000789 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 5.0 total cpu time spent up to now is 104.2 secs total energy = -472.39906267 Ry Harris-Foulkes estimate = -472.39906225 Ry estimated scf accuracy < 0.00000226 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 1.9 total cpu time spent up to now is 108.3 secs total energy = -472.39906306 Ry Harris-Foulkes estimate = -472.39906296 Ry estimated scf accuracy < 0.00000563 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 112.1 secs total energy = -472.39906282 Ry Harris-Foulkes estimate = -472.39906312 Ry estimated scf accuracy < 0.00000725 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 1.2 total cpu time spent up to now is 116.0 secs total energy = -472.39906351 Ry Harris-Foulkes estimate = -472.39906285 Ry estimated scf accuracy < 0.00000624 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 120.8 secs total energy = -472.39906232 Ry Harris-Foulkes estimate = -472.39906362 Ry estimated scf accuracy < 0.00000927 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 1.8 total cpu time spent up to now is 124.9 secs total energy = -472.39906105 Ry Harris-Foulkes estimate = -472.39906246 Ry estimated scf accuracy < 0.00000586 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.8 total cpu time spent up to now is 130.2 secs total energy = -472.39906141 Ry Harris-Foulkes estimate = -472.39906153 Ry estimated scf accuracy < 0.00000044 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 5.5 total cpu time spent up to now is 137.9 secs total energy = -472.39906170 Ry Harris-Foulkes estimate = -472.39906176 Ry estimated scf accuracy < 0.00000024 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 1.0 total cpu time spent up to now is 141.7 secs total energy = -472.39906169 Ry Harris-Foulkes estimate = -472.39906171 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 5.1 total cpu time spent up to now is 149.8 secs total energy = -472.39906169 Ry Harris-Foulkes estimate = -472.39906175 Ry estimated scf accuracy < 0.00000017 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 6.4 total cpu time spent up to now is 156.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4619 PWs) bands (ev): -61.0110 -61.0110 -61.0082 -61.0082 -33.0575 -33.0575 -33.0150 -33.0150 -32.0848 -32.0848 -32.0790 -32.0790 -32.0440 -32.0440 -32.0084 -32.0084 -8.8998 -8.8998 -7.2206 -7.2206 -6.7750 -6.7750 -6.7527 -6.7527 3.4514 3.4514 4.1198 4.1198 4.5538 4.5538 5.7678 5.7678 5.7736 5.7736 7.0459 7.0459 7.0493 7.0493 7.4717 7.4717 9.2204 9.2204 9.5806 9.5806 9.6091 9.6091 10.1099 10.1099 10.5793 10.5793 10.8153 10.8153 10.9723 10.9723 10.9989 10.9989 11.0065 11.0065 13.1514 13.1514 13.2696 13.2696 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 4631 PWs) bands (ev): -61.0127 -61.0127 -61.0048 -61.0048 -33.0614 -33.0614 -33.0227 -33.0227 -32.0970 -32.0970 -32.0795 -32.0795 -32.0533 -32.0533 -32.0083 -32.0083 -8.7825 -8.7825 -7.1826 -7.1826 -6.8041 -6.8041 -6.7834 -6.7834 3.6129 3.6129 4.2270 4.2270 4.6984 4.6984 5.6139 5.6139 5.6149 5.6149 7.0819 7.0819 7.3080 7.3080 7.3157 7.3157 8.6114 8.6114 9.1802 9.1802 9.2007 9.2007 10.0052 10.0052 10.9239 10.9239 10.9344 10.9344 10.9356 10.9356 11.3138 11.3138 11.3253 11.3253 13.1972 13.1972 13.3296 13.3296 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 0.9979 0.9979 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3368 ( 4592 PWs) bands (ev): -61.0012 -61.0012 -61.0002 -61.0002 -33.0728 -33.0728 -33.0415 -33.0415 -32.1272 -32.1272 -32.1026 -32.1026 -32.0513 -32.0513 -32.0050 -32.0050 -8.4587 -8.4587 -7.1060 -7.1060 -6.8778 -6.8778 -6.8616 -6.8616 4.0491 4.0491 4.4972 4.4972 5.1223 5.1223 5.4469 5.4469 5.4532 5.4532 6.2906 6.2906 7.5477 7.5477 7.7494 7.7494 7.7617 7.7617 8.4236 8.4236 8.4360 8.4360 9.5335 9.5335 11.0192 11.0192 11.0826 11.0826 11.3981 11.3981 11.8568 11.8568 11.8634 11.8634 12.9722 12.9722 13.7489 13.7489 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 0.4932 0.4932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5052 ( 4612 PWs) bands (ev): -60.9990 -60.9990 -60.9955 -60.9955 -33.0874 -33.0874 -33.0671 -33.0671 -32.1583 -32.1583 -32.1400 -32.1400 -32.0366 -32.0366 -32.0046 -32.0046 -8.0106 -8.0106 -7.0879 -7.0879 -6.9618 -6.9618 -6.9519 -6.9519 4.5704 4.5704 4.7710 4.7710 5.4910 5.4910 5.5019 5.5019 5.6571 5.6571 5.7989 5.7989 6.5840 6.5840 7.5278 7.5278 7.5468 7.5468 8.1660 8.1660 8.1689 8.1689 8.6933 8.6933 11.2390 11.2390 11.3178 11.3178 11.6751 11.6751 12.2875 12.2875 12.2901 12.2901 12.6162 12.6162 14.0840 14.0840 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6735 ( 4612 PWs) bands (ev): -60.9941 -60.9941 -60.9941 -60.9941 -33.0948 -33.0948 -33.0881 -33.0881 -32.1734 -32.1734 -32.1669 -32.1669 -32.0205 -32.0205 -32.0097 -32.0097 -7.5586 -7.5586 -7.2281 -7.2281 -7.0160 -7.0160 -7.0127 -7.0127 4.8038 4.8038 4.8556 4.8556 5.6206 5.6206 5.7163 5.7163 5.7245 5.7245 5.9672 5.9672 6.6800 6.6800 6.9003 6.9003 6.9105 6.9105 7.6843 7.6843 8.3131 8.3131 8.3149 8.3149 11.4506 11.4506 11.6782 11.6782 11.7243 11.7243 12.1833 12.1833 12.5230 12.5230 12.5248 12.5248 14.2890 14.2890 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 0.0200 0.0200 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 0.1667-0.0000 ( 4616 PWs) bands (ev): -61.0116 -61.0116 -61.0068 -61.0068 -33.0545 -33.0545 -33.0180 -33.0180 -32.0825 -32.0825 -32.0757 -32.0757 -32.0456 -32.0456 -32.0126 -32.0126 -8.7903 -8.7903 -7.2729 -7.2729 -6.8587 -6.8587 -6.7844 -6.7844 3.6684 3.6684 4.2343 4.2343 4.7545 4.7545 5.7814 5.7814 5.7979 5.7979 6.8197 6.8197 6.9504 6.9504 7.4750 7.4750 8.9084 8.9084 8.9797 8.9797 9.3050 9.3050 9.9865 9.9865 10.7643 10.7643 11.0660 11.0660 11.1496 11.1496 11.2566 11.2566 11.2779 11.2779 13.1376 13.1376 13.4444 13.4444 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1684 ( 4593 PWs) bands (ev): -61.0073 -61.0073 -61.0035 -61.0035 -33.0587 -33.0587 -33.0246 -33.0246 -32.0954 -32.0954 -32.0774 -32.0774 -32.0524 -32.0524 -32.0109 -32.0109 -8.6770 -8.6770 -7.2244 -7.2244 -6.8893 -6.8893 -6.8131 -6.8131 3.8183 3.8183 4.3471 4.3471 4.8541 4.8541 5.6033 5.6033 5.7094 5.7094 6.9236 6.9236 7.0827 7.0827 7.3352 7.3352 8.2272 8.2272 8.9672 8.9672 9.0477 9.0477 9.8779 9.8779 10.9588 10.9588 11.1719 11.1719 11.1839 11.1839 11.3470 11.3470 11.5563 11.5563 13.0708 13.0708 13.6182 13.6182 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 0.9765 0.9765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3368 ( 4610 PWs) bands (ev): -61.0042 -61.0042 -61.0001 -61.0001 -33.0710 -33.0710 -33.0440 -33.0440 -32.1265 -32.1265 -32.1041 -32.1041 -32.0483 -32.0483 -32.0086 -32.0086 -8.3670 -8.3670 -7.1164 -7.1164 -6.9695 -6.9695 -6.8856 -6.8856 4.2039 4.2039 4.6290 4.6290 5.0725 5.0725 5.4046 5.4046 5.7556 5.7556 6.2351 6.2351 7.0963 7.0963 7.5758 7.5758 7.6046 7.6046 8.4825 8.4825 8.5181 8.5181 9.5640 9.5640 10.9180 10.9180 11.2856 11.2856 11.5222 11.5222 11.7457 11.7457 11.9795 11.9795 12.8817 12.8817 13.9232 13.9232 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 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.5052 ( 4609 PWs) bands (ev): -60.9984 -60.9984 -60.9953 -60.9953 -33.0861 -33.0861 -33.0685 -33.0685 -32.1580 -32.1580 -32.1405 -32.1405 -32.0337 -32.0337 -32.0072 -32.0072 -7.9448 -7.9448 -7.0998 -7.0998 -7.0134 -7.0134 -6.9659 -6.9659 4.6443 4.6443 4.9009 4.9009 5.0980 5.0980 5.3892 5.3892 5.8335 5.8335 6.2481 6.2481 6.2979 6.2979 7.3954 7.3954 7.5923 7.5923 8.1062 8.1062 8.2187 8.2187 8.8950 8.8950 11.1080 11.1080 11.3574 11.3574 11.7196 11.7196 12.0225 12.0225 12.3792 12.3792 12.6666 12.6666 13.9832 13.9832 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 0.9507 0.9507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.6735 ( 4614 PWs) bands (ev): -60.9947 -60.9947 -60.9934 -60.9934 -33.0958 -33.0958 -33.0873 -33.0873 -32.1759 -32.1759 -32.1646 -32.1646 -32.0200 -32.0200 -32.0101 -32.0101 -7.5350 -7.5350 -7.2528 -7.2528 -7.0167 -7.0167 -7.0059 -7.0059 4.8295 4.8295 4.9011 4.9011 5.0687 5.0687 5.3157 5.3157 6.0728 6.0728 6.1916 6.1916 6.7888 6.7888 7.0484 7.0484 7.1207 7.1207 7.9630 7.9630 8.2116 8.2116 8.2370 8.2370 11.4661 11.4661 11.4899 11.4899 11.6743 11.6743 11.8643 11.8643 12.5958 12.5958 12.6339 12.6339 13.8615 13.8615 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 0.0065 0.0065 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4608 PWs) bands (ev): -61.0099 -61.0099 -61.0069 -61.0069 -33.0468 -33.0468 -33.0257 -33.0257 -32.0771 -32.0771 -32.0698 -32.0698 -32.0462 -32.0462 -32.0237 -32.0237 -8.4804 -8.4804 -7.5579 -7.5579 -6.9391 -6.9391 -6.8412 -6.8412 4.1466 4.1466 4.4862 4.4862 5.4026 5.4026 5.8164 5.8164 5.8443 5.8443 6.3842 6.3842 6.6193 6.6193 7.5616 7.5616 7.7748 7.7748 8.3428 8.3428 9.0940 9.0940 9.6512 9.6512 11.0643 11.0643 11.2933 11.2933 11.4817 11.4817 11.6470 11.6470 11.7738 11.7738 12.7858 12.7858 14.1986 14.1986 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 0.9995 0.9995 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1684 ( 4610 PWs) bands (ev): -61.0083 -61.0083 -61.0051 -61.0051 -33.0519 -33.0519 -33.0321 -33.0321 -32.0913 -32.0913 -32.0770 -32.0770 -32.0477 -32.0477 -32.0218 -32.0218 -8.3794 -8.3794 -7.4938 -7.4938 -6.9647 -6.9647 -6.8665 -6.8665 4.2817 4.2817 4.6168 4.6168 5.2894 5.2894 5.5680 5.5680 5.9436 5.9436 6.6495 6.6495 6.7235 6.7235 7.2037 7.2037 7.4289 7.4289 8.2638 8.2638 9.0633 9.0633 9.6129 9.6129 11.1539 11.1539 11.3450 11.3450 11.5971 11.5971 11.6165 11.6165 11.9119 11.9119 12.7315 12.7315 14.2274 14.2274 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 0.9796 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3368 ( 4606 PWs) bands (ev): -61.0021 -61.0021 -61.0012 -61.0012 -33.0662 -33.0662 -33.0489 -33.0489 -32.1242 -32.1242 -32.1063 -32.1063 -32.0406 -32.0406 -32.0166 -32.0166 -8.1089 -8.1089 -7.3437 -7.3437 -7.0241 -7.0241 -6.9289 -6.9289 4.5941 4.5941 4.9519 4.9519 5.1539 5.1539 5.3147 5.3147 6.1385 6.1385 6.3253 6.3253 6.3940 6.3940 7.1054 7.1054 7.2347 7.2347 8.2797 8.2797 8.8058 8.8058 9.4114 9.4114 11.0296 11.0296 11.5221 11.5221 11.6727 11.6727 11.7580 11.7580 12.1977 12.1977 12.6311 12.6311 14.0141 14.0142 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.5052 ( 4620 PWs) bands (ev): -60.9983 -60.9983 -60.9969 -60.9969 -33.0842 -33.0842 -33.0710 -33.0710 -32.1584 -32.1584 -32.1410 -32.1410 -32.0285 -32.0285 -32.0123 -32.0123 -7.7629 -7.7629 -7.2516 -7.2516 -7.0423 -7.0423 -6.9905 -6.9905 4.8204 4.8204 4.9079 4.9079 5.1042 5.1042 5.2735 5.2735 5.7522 5.7522 6.1216 6.1216 6.5747 6.5747 7.2839 7.2839 7.3965 7.3965 8.0606 8.0606 8.4745 8.4745 9.1613 9.1613 10.8355 10.8355 11.5186 11.5186 11.6024 11.6024 11.7962 11.7962 12.5173 12.5173 12.6408 12.6408 13.5934 13.5934 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6735 ( 4638 PWs) bands (ev): -60.9959 -60.9959 -60.9956 -60.9956 -33.0975 -33.0975 -33.0867 -33.0867 -32.1794 -32.1794 -32.1625 -32.1625 -32.0186 -32.0186 -32.0114 -32.0114 -7.4731 -7.4731 -7.3141 -7.3141 -7.0151 -7.0151 -6.9986 -6.9986 4.5377 4.5377 4.6560 4.6560 5.1276 5.1276 5.3031 5.3031 5.9605 5.9605 6.3624 6.3624 6.7014 6.7014 7.2170 7.2170 7.7603 7.7603 7.8284 7.8284 8.3079 8.3079 8.7029 8.7029 10.9403 10.9403 11.2480 11.2480 11.5452 11.5452 11.6510 11.6510 12.6980 12.6980 12.7306 12.7306 13.4837 13.4837 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 k = 0.0000-0.5000 0.0000 ( 4592 PWs) bands (ev): -61.0070 -61.0070 -61.0070 -61.0070 -33.0361 -33.0361 -33.0361 -33.0361 -32.0707 -32.0707 -32.0707 -32.0707 -32.0375 -32.0375 -32.0375 -32.0375 -8.0302 -8.0302 -8.0302 -8.0302 -6.9064 -6.9064 -6.9064 -6.9064 4.5281 4.5281 4.5281 4.5281 5.8507 5.8507 5.8507 5.8507 6.2573 6.2573 6.2573 6.2573 6.4919 6.4919 6.4919 6.4919 7.8502 7.8502 7.8502 7.8502 9.2747 9.2747 9.2747 9.2747 11.2735 11.2735 11.2735 11.2735 11.7387 11.7387 11.7387 11.7387 12.3048 12.3048 12.3048 12.3048 14.8140 14.8140 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 0.9999 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 k = 0.0000-0.5000 0.1684 ( 4594 PWs) bands (ev): -61.0054 -61.0054 -61.0054 -61.0054 -33.0438 -33.0438 -33.0399 -33.0399 -32.0877 -32.0877 -32.0787 -32.0787 -32.0377 -32.0377 -32.0333 -32.0333 -7.9482 -7.9482 -7.9468 -7.9468 -6.9313 -6.9313 -6.9269 -6.9269 4.6615 4.6615 4.6685 4.6685 5.5755 5.5755 5.5761 5.5761 6.3369 6.3369 6.3386 6.3386 6.6668 6.6668 6.6740 6.6740 7.5128 7.5128 7.5147 7.5147 9.3154 9.3154 9.3200 9.3200 11.3001 11.3001 11.3106 11.3106 11.8308 11.8308 11.8312 11.8312 12.2875 12.2875 12.3064 12.3064 14.4526 14.4541 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 0.9992 0.9992 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3368 ( 4604 PWs) bands (ev): -61.0015 -61.0015 -61.0015 -61.0015 -33.0614 -33.0614 -33.0538 -33.0538 -32.1222 -32.1222 -32.1082 -32.1082 -32.0314 -32.0314 -32.0260 -32.0260 -7.7382 -7.7382 -7.7363 -7.7363 -6.9865 -6.9865 -6.9777 -6.9777 4.9586 4.9586 4.9711 4.9711 5.3631 5.3631 5.3644 5.3644 5.9768 5.9768 5.9810 5.9810 6.6663 6.6663 6.6856 6.6856 7.5956 7.5956 7.6006 7.6006 9.1520 9.1520 9.1566 9.1566 11.2882 11.2882 11.3034 11.3034 11.8793 11.8793 11.8845 11.8845 12.3709 12.3709 12.4032 12.4032 13.8905 13.8906 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 0.9997 0.9997 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5052 ( 4622 PWs) bands (ev): -60.9977 -60.9977 -60.9977 -60.9977 -33.0829 -33.0829 -33.0726 -33.0726 -32.1585 -32.1585 -32.1413 -32.1413 -32.0229 -32.0229 -32.0176 -32.0176 -7.5095 -7.5095 -7.5086 -7.5086 -7.0272 -7.0272 -7.0138 -7.0138 4.8920 4.8920 4.8945 4.8945 5.1927 5.1927 5.1974 5.1974 5.8951 5.8951 5.9108 5.9108 6.7640 6.7640 6.7808 6.7808 7.8496 7.8496 7.8497 7.8497 8.9104 8.9104 8.9120 8.9120 11.0233 11.0233 11.0377 11.0377 11.7711 11.7711 11.7801 11.7801 12.5831 12.5831 12.6138 12.6138 13.5245 13.5245 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 k = 0.0000-0.5000 0.6735 ( 4622 PWs) bands (ev): -60.9941 -60.9941 -60.9941 -60.9941 -33.0979 -33.0979 -33.0861 -33.0861 -32.1804 -32.1804 -32.1614 -32.1614 -32.0172 -32.0172 -32.0118 -32.0118 -7.3928 -7.3928 -7.3928 -7.3928 -7.0133 -7.0133 -6.9970 -6.9970 4.4369 4.4369 4.4414 4.4414 5.3472 5.3472 5.3482 5.3482 6.0252 6.0252 6.0545 6.0545 7.0461 7.0461 7.0605 7.0605 7.7269 7.7269 7.7325 7.7325 8.8983 8.8983 8.9079 8.9079 10.7279 10.7279 10.7421 10.7421 11.6070 11.6070 11.6189 11.6189 12.7392 12.7392 12.7668 12.7668 13.4149 13.4156 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 k = 0.1667 0.1667-0.0000 ( 4609 PWs) bands (ev): -61.0113 -61.0113 -61.0058 -61.0058 -33.0520 -33.0520 -33.0205 -33.0205 -32.0828 -32.0828 -32.0717 -32.0717 -32.0465 -32.0465 -32.0154 -32.0154 -8.6913 -8.6913 -7.3386 -7.3386 -6.9035 -6.9035 -6.8142 -6.8142 3.7120 3.7120 4.4403 4.4403 4.9309 4.9309 5.7481 5.7481 5.8445 5.8445 6.4758 6.4758 7.1126 7.1126 7.4982 7.4982 8.6673 8.6673 8.7853 8.7853 9.1104 9.1104 9.8673 9.8673 10.6471 10.6471 11.0058 11.0058 11.2387 11.2387 11.5340 11.5340 11.5873 11.5873 13.0644 13.0644 13.6274 13.6274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1684 ( 4603 PWs) bands (ev): -61.0076 -61.0076 -61.0048 -61.0048 -33.0567 -33.0567 -33.0270 -33.0270 -32.0949 -32.0949 -32.0769 -32.0769 -32.0512 -32.0512 -32.0139 -32.0139 -8.5817 -8.5817 -7.2832 -7.2832 -6.9334 -6.9334 -6.8421 -6.8421 3.8456 3.8456 4.5661 4.5661 4.9675 4.9675 5.6510 5.6510 5.7072 5.7072 6.6468 6.6468 7.1515 7.1515 7.3460 7.3460 8.0228 8.0228 8.9080 8.9080 8.9320 8.9320 9.7083 9.7083 10.8743 10.8743 11.0144 11.0144 11.3325 11.3325 11.6796 11.6796 11.7065 11.7065 12.9869 12.9869 13.7829 13.7829 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3368 ( 4605 PWs) bands (ev): -61.0017 -61.0017 -61.0016 -61.0016 -33.0695 -33.0695 -33.0454 -33.0454 -32.1260 -32.1260 -32.1049 -32.1049 -32.0457 -32.0457 -32.0107 -32.0107 -8.2836 -8.2836 -7.1523 -7.1523 -7.0124 -7.0124 -6.9133 -6.9133 4.1907 4.1907 4.8590 4.8590 4.9994 4.9994 5.4811 5.4811 5.9003 5.9003 6.1288 6.1288 6.9921 6.9921 7.2356 7.2356 7.7562 7.7562 8.2951 8.2951 8.7130 8.7130 9.5375 9.5375 10.8873 10.8873 11.2028 11.2028 11.5740 11.5740 11.8617 11.8617 12.0714 12.0714 12.8054 12.8054 13.9213 13.9213 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 k = 0.1667 0.1667 0.5052 ( 4604 PWs) bands (ev): -60.9975 -60.9975 -60.9952 -60.9952 -33.0852 -33.0852 -33.0694 -33.0694 -32.1578 -32.1578 -32.1409 -32.1409 -32.0319 -32.0319 -32.0087 -32.0087 -7.8841 -7.8841 -7.1207 -7.1207 -7.0312 -7.0312 -6.9943 -6.9943 4.6039 4.6039 5.0400 5.0400 5.0826 5.0826 5.1132 5.1132 5.9591 5.9591 6.2385 6.2385 6.4447 6.4447 7.2933 7.2933 7.4811 7.4811 8.1438 8.1438 8.3467 8.3467 9.0349 9.0349 10.9932 10.9932 11.3903 11.3903 11.7329 11.7329 12.0660 12.0660 12.2024 12.2024 12.7250 12.7250 13.6169 13.6169 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 0.6320 0.6320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.6735 ( 4619 PWs) bands (ev): -60.9948 -60.9948 -60.9937 -60.9937 -33.0960 -33.0960 -33.0873 -33.0873 -32.1767 -32.1767 -32.1641 -32.1641 -32.0194 -32.0194 -32.0106 -32.0106 -7.5116 -7.5116 -7.2559 -7.2559 -7.0500 -7.0500 -6.9868 -6.9868 4.6682 4.6682 4.9325 4.9325 5.1100 5.1100 5.2501 5.2501 5.5363 5.5363 6.6629 6.6629 6.8663 6.8663 7.1068 7.1068 7.2330 7.2330 8.0664 8.0664 8.1995 8.1995 8.3638 8.3638 11.2708 11.2708 11.5072 11.5072 11.6549 11.6549 11.9429 11.9429 12.2383 12.2383 12.8352 12.8352 13.4453 13.4453 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4605 PWs) bands (ev): -61.0108 -61.0108 -61.0054 -61.0054 -33.0453 -33.0453 -33.0274 -33.0274 -32.0798 -32.0798 -32.0692 -32.0692 -32.0441 -32.0441 -32.0235 -32.0235 -8.4133 -8.4133 -7.6036 -7.6036 -6.9458 -6.9458 -6.8662 -6.8662 3.9273 3.9273 4.5998 4.5998 5.4955 5.4955 5.7548 5.7548 5.8526 5.8526 6.3225 6.3225 6.9477 6.9477 7.6427 7.6427 7.9452 7.9452 8.4160 8.4160 8.7948 8.7948 9.4854 9.4854 10.8618 10.8618 11.1987 11.1987 11.3071 11.3071 11.7558 11.7558 11.9803 11.9803 12.8103 12.8103 14.2013 14.2013 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1684 ( 4618 PWs) bands (ev): -61.0088 -61.0088 -61.0060 -61.0060 -33.0508 -33.0508 -33.0336 -33.0336 -32.0923 -32.0923 -32.0788 -32.0788 -32.0449 -32.0449 -32.0224 -32.0224 -8.3144 -8.3144 -7.5365 -7.5365 -6.9701 -6.9701 -6.8913 -6.8913 4.0492 4.0492 4.7400 4.7400 5.2508 5.2508 5.5749 5.5749 5.9868 5.9868 6.5902 6.5902 7.0278 7.0278 7.1790 7.1790 7.7471 7.7471 8.3171 8.3171 8.8333 8.8333 9.3837 9.3837 11.0264 11.0264 11.2225 11.2225 11.3826 11.3826 11.8530 11.8530 12.0144 12.0144 12.7382 12.7382 14.2430 14.2430 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 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3368 ( 4614 PWs) bands (ev): -61.0028 -61.0028 -61.0018 -61.0018 -33.0651 -33.0651 -33.0503 -33.0503 -32.1238 -32.1238 -32.1081 -32.1081 -32.0385 -32.0385 -32.0180 -32.0180 -8.0507 -8.0507 -7.3763 -7.3763 -7.0267 -7.0267 -6.9541 -6.9541 4.3554 4.3554 5.0040 5.0040 5.0526 5.0526 5.3517 5.3517 6.0219 6.0219 6.4141 6.4141 6.7242 6.7242 7.0851 7.0851 7.5669 7.5669 8.1915 8.1915 8.7230 8.7230 9.2987 9.2987 11.0564 11.0564 11.3440 11.3440 11.5231 11.5231 11.9570 11.9570 12.2102 12.2102 12.5931 12.5931 13.8582 13.8582 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 0.9811 0.9811 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.5052 ( 4617 PWs) bands (ev): -60.9972 -60.9972 -60.9972 -60.9972 -33.0835 -33.0835 -33.0717 -33.0717 -32.1577 -32.1577 -32.1420 -32.1420 -32.0274 -32.0274 -32.0131 -32.0131 -7.7168 -7.7168 -7.2579 -7.2579 -7.0494 -7.0494 -7.0187 -7.0187 4.6609 4.6609 4.8561 4.8561 4.9542 4.9542 5.3410 5.3410 5.6126 5.6126 6.3647 6.3647 6.7555 6.7555 7.2026 7.2026 7.4993 7.4993 8.0413 8.0413 8.5870 8.5870 9.2057 9.2057 10.8724 10.8724 11.4929 11.4929 11.5744 11.5744 11.8521 11.8521 12.3287 12.3287 12.6595 12.6595 13.4822 13.4822 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 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 = 0.1667 0.3333 0.6735 ( 4614 PWs) bands (ev): -60.9939 -60.9939 -60.9933 -60.9933 -33.0967 -33.0967 -33.0869 -33.0869 -32.1782 -32.1782 -32.1629 -32.1629 -32.0180 -32.0180 -32.0116 -32.0116 -7.4486 -7.4486 -7.2900 -7.2900 -7.0594 -7.0594 -6.9940 -6.9940 4.4419 4.4419 4.7312 4.7312 4.9859 4.9859 5.3547 5.3547 5.5451 5.5451 6.5946 6.5946 6.8143 6.8143 7.0807 7.0807 7.6582 7.6582 8.1563 8.1563 8.4485 8.4485 8.8422 8.8422 10.9090 10.9090 11.4207 11.4207 11.5587 11.5587 11.6531 11.6531 12.3822 12.3822 12.8103 12.8103 13.3599 13.3599 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 0.1558 0.1558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4614 PWs) bands (ev): -61.0089 -61.0089 -61.0089 -61.0089 -33.0366 -33.0366 -33.0366 -33.0366 -32.0741 -32.0741 -32.0741 -32.0741 -32.0346 -32.0346 -32.0346 -32.0346 -8.0148 -8.0148 -8.0148 -8.0148 -6.9195 -6.9195 -6.9195 -6.9195 4.3029 4.3029 4.3029 4.3029 5.8036 5.8036 5.8036 5.8036 6.2280 6.2280 6.2280 6.2280 7.0246 7.0246 7.0246 7.0246 7.9737 7.9737 7.9737 7.9737 9.0116 9.0116 9.0116 9.0116 11.1589 11.1589 11.1589 11.1589 11.5604 11.5604 11.5604 11.5604 12.4255 12.4255 12.4255 12.4255 14.9165 14.9165 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 k = 0.1667-0.5000 0.1684 ( 4614 PWs) bands (ev): -61.0071 -61.0071 -61.0071 -61.0071 -33.0440 -33.0440 -33.0406 -33.0406 -32.0893 -32.0893 -32.0820 -32.0820 -32.0353 -32.0353 -32.0319 -32.0319 -7.9323 -7.9323 -7.9312 -7.9312 -6.9439 -6.9439 -6.9401 -6.9401 4.4261 4.4261 4.4318 4.4318 5.4787 5.4787 5.4791 5.4791 6.4890 6.4890 6.4904 6.4904 7.0943 7.0943 7.0971 7.0971 7.6019 7.6019 7.6034 7.6034 9.0516 9.0516 9.0564 9.0564 11.2324 11.2324 11.2399 11.2399 11.6508 11.6508 11.6539 11.6539 12.3756 12.3756 12.3874 12.3874 14.5660 14.5660 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 k = 0.1667-0.5000 0.3368 ( 4604 PWs) bands (ev): -61.0014 -61.0014 -61.0014 -61.0014 -33.0610 -33.0610 -33.0544 -33.0544 -32.1220 -32.1220 -32.1101 -32.1101 -32.0301 -32.0301 -32.0257 -32.0257 -7.7204 -7.7204 -7.7189 -7.7189 -6.9995 -6.9995 -6.9917 -6.9917 4.7253 4.7253 4.7362 4.7362 5.1418 5.1418 5.1426 5.1426 6.3141 6.3141 6.3204 6.3204 6.9767 6.9767 6.9956 6.9956 7.6445 7.6445 7.6478 7.6478 8.9753 8.9753 8.9782 8.9782 11.3109 11.3109 11.3247 11.3247 11.7337 11.7337 11.7356 11.7356 12.3563 12.3563 12.3814 12.3814 14.0738 14.0741 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 0.9983 0.9983 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.5052 ( 4632 PWs) bands (ev): -60.9984 -60.9984 -60.9984 -60.9984 -33.0823 -33.0823 -33.0734 -33.0734 -32.1577 -32.1577 -32.1427 -32.1427 -32.0228 -32.0228 -32.0181 -32.0181 -7.4865 -7.4865 -7.4863 -7.4863 -7.0445 -7.0445 -7.0322 -7.0322 4.7913 4.7913 4.7953 4.7953 4.9890 4.9890 5.0016 5.0016 6.0085 6.0085 6.0105 6.0105 7.0102 7.0102 7.0310 7.0310 7.8203 7.8203 7.8204 7.8204 8.9476 8.9476 8.9506 8.9506 11.1193 11.1193 11.1346 11.1346 11.6840 11.6840 11.6912 11.6912 12.4864 12.4864 12.5155 12.5155 13.7120 13.7126 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 k = 0.1667-0.5000 0.6735 ( 4624 PWs) bands (ev): -60.9943 -60.9943 -60.9943 -60.9943 -33.0971 -33.0971 -33.0868 -33.0868 -32.1790 -32.1790 -32.1625 -32.1625 -32.0174 -32.0174 -32.0126 -32.0126 -7.3659 -7.3659 -7.3647 -7.3647 -7.0353 -7.0353 -7.0200 -7.0200 4.4341 4.4341 4.4393 4.4393 5.1564 5.1564 5.1672 5.1672 6.0564 6.0564 6.0657 6.0657 6.9581 6.9581 6.9773 6.9773 7.9331 7.9331 7.9393 7.9393 8.9892 8.9892 8.9983 8.9983 10.8680 10.8680 10.8838 10.8838 11.5984 11.5984 11.6086 11.6086 12.6176 12.6176 12.6463 12.6463 13.5763 13.5772 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 k = 0.3333 0.3333-0.0000 ( 4611 PWs) bands (ev): -61.0114 -61.0114 -61.0061 -61.0061 -33.0418 -33.0418 -33.0318 -33.0318 -32.0815 -32.0815 -32.0738 -32.0738 -32.0369 -32.0369 -32.0246 -32.0246 -8.2299 -8.2299 -7.7502 -7.7502 -6.9553 -6.9553 -6.9132 -6.9132 3.8021 3.8021 4.3218 4.3218 5.7044 5.7044 5.7913 5.7913 5.9114 5.9114 6.7051 6.7051 7.3089 7.3089 7.8947 7.8947 7.9803 7.9803 8.3017 8.3017 8.4495 8.4495 9.1805 9.1805 10.6400 10.6400 11.0221 11.0221 11.1646 11.1646 11.5680 11.5680 12.3392 12.3392 12.7919 12.7919 14.3643 14.3643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1684 ( 4622 PWs) bands (ev): -61.0095 -61.0095 -61.0060 -61.0060 -33.0475 -33.0475 -33.0377 -33.0377 -32.0926 -32.0926 -32.0838 -32.0838 -32.0375 -32.0375 -32.0247 -32.0247 -8.1371 -8.1371 -7.6758 -7.6758 -6.9776 -6.9776 -6.9372 -6.9372 3.9181 3.9181 4.4463 4.4463 5.2767 5.2767 5.4920 5.4920 6.3492 6.3492 7.0505 7.0505 7.2484 7.2484 7.4593 7.4593 7.8340 7.8340 8.3771 8.3771 8.4028 8.4028 8.9322 8.9322 10.8354 10.8354 11.1504 11.1504 11.2857 11.2857 11.6508 11.6508 12.2974 12.2974 12.6932 12.6932 14.4262 14.4262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3368 ( 4628 PWs) bands (ev): -61.0044 -61.0044 -61.0025 -61.0025 -33.0626 -33.0626 -33.0537 -33.0537 -32.1225 -32.1225 -32.1121 -32.1121 -32.0333 -32.0333 -32.0216 -32.0216 -7.8926 -7.8926 -7.4901 -7.4901 -7.0305 -7.0305 -6.9988 -6.9988 4.2117 4.2117 4.7450 4.7450 4.9140 4.9140 5.1105 5.1105 6.4145 6.4145 6.8414 6.8414 6.9953 6.9953 7.3459 7.3459 7.7734 7.7734 8.1054 8.1054 8.4801 8.4801 8.9530 8.9530 11.1733 11.1733 11.2217 11.2217 11.4901 11.4901 11.7836 11.7836 12.2624 12.2624 12.4704 12.4704 14.0616 14.0616 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.5052 ( 4617 PWs) bands (ev): -60.9977 -60.9977 -60.9966 -60.9966 -33.0816 -33.0816 -33.0737 -33.0737 -32.1558 -32.1558 -32.1444 -32.1444 -32.0245 -32.0245 -32.0162 -32.0162 -7.5932 -7.5932 -7.3058 -7.3058 -7.0734 -7.0734 -7.0616 -7.0616 4.5154 4.5154 4.7614 4.7614 4.7707 4.7707 4.9622 4.9622 5.8939 5.8939 6.4273 6.4273 7.1621 7.1621 7.1896 7.1896 7.6300 7.6300 8.1185 8.1185 8.6990 8.6990 9.1973 9.1973 11.0561 11.0561 11.4425 11.4425 11.6102 11.6102 11.8567 11.8567 12.0249 12.0249 12.5204 12.5204 13.7025 13.7025 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 0.0359 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6735 ( 4608 PWs) bands (ev): -60.9931 -60.9931 -60.9926 -60.9926 -33.0954 -33.0954 -33.0879 -33.0879 -32.1763 -32.1763 -32.1645 -32.1645 -32.0174 -32.0174 -32.0129 -32.0129 -7.3817 -7.3817 -7.2474 -7.2474 -7.1187 -7.1187 -7.0266 -7.0266 4.3590 4.3590 4.7773 4.7773 4.8121 4.8121 4.9147 4.9147 5.7032 5.7032 6.4580 6.4580 6.8778 6.8778 6.9079 6.9079 7.9729 7.9729 8.3209 8.3209 8.8171 8.8171 9.1489 9.1489 10.9460 10.9460 11.5697 11.5697 11.6009 11.6009 11.7489 11.7489 11.9380 11.9380 12.6514 12.6514 13.5514 13.5514 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 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 = 0.3333-0.5000 0.0000 ( 4620 PWs) bands (ev): -61.0095 -61.0095 -61.0095 -61.0095 -33.0371 -33.0371 -33.0371 -33.0371 -32.0793 -32.0793 -32.0793 -32.0793 -32.0294 -32.0294 -32.0294 -32.0294 -7.9826 -7.9826 -7.9826 -7.9826 -6.9467 -6.9467 -6.9467 -6.9467 3.9523 3.9523 3.9523 3.9523 5.7204 5.7204 5.7204 5.7204 6.5505 6.5505 6.5505 6.5505 7.6175 7.6175 7.6175 7.6175 8.2335 8.2335 8.2335 8.2335 8.6073 8.6073 8.6073 8.6073 10.8513 10.8513 10.8513 10.8513 11.2110 11.2110 11.2110 11.2110 12.6273 12.6273 12.6273 12.6273 14.7558 14.7558 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 k = 0.3333-0.5000 0.1684 ( 4624 PWs) bands (ev): -61.0079 -61.0079 -61.0079 -61.0079 -33.0438 -33.0438 -33.0418 -33.0418 -32.0913 -32.0913 -32.0875 -32.0875 -32.0308 -32.0308 -32.0292 -32.0292 -7.8990 -7.8990 -7.8984 -7.8984 -6.9701 -6.9701 -6.9678 -6.9678 4.0675 4.0675 4.0705 4.0705 5.3690 5.3690 5.3691 5.3691 6.9062 6.9062 6.9082 6.9082 7.7302 7.7302 7.7359 7.7359 7.7900 7.7900 7.8021 7.8021 8.5240 8.5240 8.5336 8.5336 11.0281 11.0281 11.0322 11.0322 11.3115 11.3115 11.3159 11.3159 12.5366 12.5366 12.5418 12.5418 14.7278 14.7283 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 0.9982 0.9982 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3368 ( 4618 PWs) bands (ev): -61.0026 -61.0026 -61.0026 -61.0026 -33.0600 -33.0600 -33.0562 -33.0562 -32.1211 -32.1211 -32.1144 -32.1144 -32.0280 -32.0280 -32.0256 -32.0256 -7.6826 -7.6826 -7.6820 -7.6820 -7.0271 -7.0271 -7.0224 -7.0224 4.3542 4.3542 4.3600 4.3600 4.9560 4.9560 4.9563 4.9563 6.7930 6.7930 6.8005 6.8005 7.4471 7.4471 7.4591 7.4591 7.8452 7.8452 7.8493 7.8493 8.5479 8.5479 8.5491 8.5491 11.3139 11.3139 11.3170 11.3170 11.4848 11.4848 11.4964 11.4964 12.3302 12.3302 12.3443 12.3443 14.4280 14.4280 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 0.9979 0.9979 0.9974 0.9974 0.0017 0.0017 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.5052 ( 4620 PWs) bands (ev): -60.9974 -60.9974 -60.9974 -60.9974 -33.0803 -33.0803 -33.0751 -33.0751 -32.1546 -32.1546 -32.1459 -32.1459 -32.0217 -32.0217 -32.0190 -32.0190 -7.4347 -7.4347 -7.4337 -7.4337 -7.0848 -7.0848 -7.0766 -7.0766 4.5905 4.5905 4.5914 4.5914 4.7374 4.7374 4.7454 4.7454 6.2096 6.2096 6.2146 6.2146 7.2494 7.2494 7.2656 7.2656 7.9516 7.9516 7.9535 7.9535 8.9526 8.9526 8.9564 8.9564 11.4013 11.4013 11.4149 11.4149 11.5485 11.5485 11.5557 11.5557 12.2233 12.2233 12.2484 12.2484 14.1429 14.1441 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 0.4345 0.4345 0.2206 0.2206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.6735 ( 4622 PWs) bands (ev): -60.9939 -60.9939 -60.9939 -60.9939 -33.0948 -33.0948 -33.0888 -33.0888 -32.1753 -32.1753 -32.1658 -32.1658 -32.0169 -32.0169 -32.0142 -32.0142 -7.2955 -7.2955 -7.2914 -7.2914 -7.0955 -7.0955 -7.0832 -7.0832 4.4557 4.4557 4.4634 4.4634 4.8264 4.8264 4.8414 4.8414 6.0381 6.0381 6.0429 6.0429 6.8959 6.8959 6.9120 6.9120 8.2299 8.2299 8.2348 8.2348 9.1745 9.1745 9.1805 9.1805 11.2454 11.2454 11.2641 11.2641 11.5859 11.5859 11.5928 11.5928 12.2736 12.2736 12.3015 12.3015 14.0128 14.0129 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4592 PWs) bands (ev): -61.0071 -61.0071 -61.0071 -61.0071 -33.0370 -33.0370 -33.0370 -33.0370 -32.0812 -32.0812 -32.0812 -32.0812 -32.0266 -32.0266 -32.0266 -32.0266 -7.9657 -7.9657 -7.9657 -7.9657 -6.9609 -6.9609 -6.9609 -6.9609 3.8084 3.8084 3.8084 3.8084 5.6837 5.6837 5.6837 5.6837 6.9082 6.9082 6.9082 6.9082 7.4881 7.4881 7.4881 7.4881 8.3744 8.3744 8.3744 8.3744 8.7009 8.7009 8.7009 8.7009 10.6228 10.6228 10.6228 10.6228 11.0326 11.0326 11.0326 11.0326 12.7177 12.7177 12.7177 12.7177 14.6633 14.6633 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 k =-0.5000-0.5000 0.1684 ( 4624 PWs) bands (ev): -61.0078 -61.0078 -61.0078 -61.0078 -33.0430 -33.0430 -33.0430 -33.0430 -32.0909 -32.0909 -32.0909 -32.0909 -32.0284 -32.0284 -32.0284 -32.0284 -7.8814 -7.8814 -7.8814 -7.8814 -6.9832 -6.9832 -6.9832 -6.9832 3.9213 3.9213 3.9213 3.9213 5.3282 5.3282 5.3282 5.3282 7.4086 7.4086 7.4086 7.4086 7.5704 7.5704 7.5704 7.5704 7.9107 7.9107 7.9107 7.9107 8.4621 8.4621 8.4621 8.4621 10.8534 10.8534 10.8534 10.8534 11.1759 11.1759 11.1759 11.1759 12.6016 12.6016 12.6016 12.6016 14.7378 14.7378 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 k =-0.5000-0.5000 0.3368 ( 4640 PWs) bands (ev): -61.0046 -61.0046 -61.0046 -61.0046 -33.0584 -33.0584 -33.0584 -33.0584 -32.1186 -32.1186 -32.1186 -32.1186 -32.0266 -32.0266 -32.0266 -32.0266 -7.6623 -7.6623 -7.6623 -7.6623 -7.0405 -7.0405 -7.0405 -7.0405 4.2052 4.2052 4.2052 4.2052 4.8922 4.8922 4.8922 4.8922 7.0224 7.0224 7.0224 7.0224 7.8022 7.8022 7.8022 7.8022 7.8662 7.8662 7.8662 7.8662 8.2688 8.2688 8.2688 8.2688 11.2115 11.2115 11.2115 11.2115 11.4738 11.4738 11.4738 11.4738 12.3115 12.3115 12.3115 12.3115 14.6933 14.6933 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 0.0037 0.0037 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5052 ( 4604 PWs) bands (ev): -60.9961 -60.9961 -60.9961 -60.9961 -33.0775 -33.0775 -33.0775 -33.0775 -32.1502 -32.1502 -32.1502 -32.1502 -32.0201 -32.0201 -32.0201 -32.0201 -7.4026 -7.4026 -7.4026 -7.4026 -7.1073 -7.1073 -7.1073 -7.1073 4.4763 4.4763 4.4763 4.4763 4.6704 4.6704 4.6704 4.6704 6.2996 6.2996 6.2996 6.2996 7.2909 7.2909 7.2909 7.2909 8.1100 8.1100 8.1100 8.1100 8.9206 8.9206 8.9206 8.9206 11.4681 11.4681 11.4681 11.4681 11.7499 11.7499 11.7499 11.7499 11.9409 11.9409 11.9409 11.9409 14.4899 14.4899 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 0.0056 0.0056 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.6735 ( 4632 PWs) bands (ev): -60.9948 -60.9948 -60.9948 -60.9948 -33.0919 -33.0919 -33.0919 -33.0919 -32.1706 -32.1706 -32.1706 -32.1706 -32.0161 -32.0161 -32.0161 -32.0161 -7.2264 -7.2264 -7.2264 -7.2264 -7.1515 -7.1515 -7.1515 -7.1515 4.5417 4.5417 4.5417 4.5417 4.6186 4.6186 4.6186 4.6186 6.0165 6.0165 6.0165 6.0165 6.8943 6.8943 6.8943 6.8943 8.3468 8.3468 8.3468 8.3468 9.2737 9.2737 9.2737 9.2737 11.5824 11.5824 11.5824 11.5824 11.6488 11.6488 11.6488 11.6488 11.9036 11.9036 11.9036 11.9036 14.4306 14.4306 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 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 11.3977 ev ! total energy = -472.39906171 Ry Harris-Foulkes estimate = -472.39906172 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.82425258 Ry hartree contribution = 123.05498343 Ry xc contribution = -69.07775218 Ry ewald contribution = -332.55178635 Ry smearing contrib. (-TS) = -0.00025403 Ry convergence has been achieved in 27 iterations Writing output data file CrO2.save init_run : 1.63s CPU 1.84s WALL ( 1 calls) electrons : 148.56s CPU 154.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.60s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 133.55s CPU 139.10s WALL ( 27 calls) sum_band : 14.27s CPU 14.57s WALL ( 27 calls) v_of_rho : 0.03s CPU 0.05s WALL ( 28 calls) v_h : 0.00s CPU 0.00s WALL ( 28 calls) v_xc : 0.03s CPU 0.05s WALL ( 28 calls) newd : 0.58s CPU 0.58s WALL ( 28 calls) mix_rho : 0.09s CPU 0.07s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.33s WALL ( 2750 calls) cegterg : 128.60s CPU 130.45s WALL ( 1350 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.48s WALL ( 1350 calls) addusdens : 0.08s CPU 0.06s WALL ( 27 calls) Called by *egterg: h_psi : 70.43s CPU 71.70s WALL ( 5645 calls) s_psi : 2.63s CPU 2.51s WALL ( 5645 calls) g_psi : 0.19s CPU 0.23s WALL ( 4245 calls) cdiaghg : 40.82s CPU 41.09s WALL ( 5595 calls) cegterg:over : 5.18s CPU 5.13s WALL ( 4245 calls) cegterg:upda : 4.05s CPU 4.23s WALL ( 4245 calls) cegterg:last : 1.72s CPU 1.84s WALL ( 1449 calls) cdiaghg:chol : 2.19s CPU 2.38s WALL ( 5595 calls) cdiaghg:inve : 1.44s CPU 1.53s WALL ( 5595 calls) cdiaghg:para : 2.56s CPU 2.61s WALL ( 11190 calls) Called by h_psi: h_psi:vloc : 59.86s CPU 60.87s WALL ( 5645 calls) h_psi:vnl : 10.32s CPU 10.53s WALL ( 5645 calls) add_vuspsi : 5.04s CPU 5.05s WALL ( 5645 calls) General routines calbec : 6.81s CPU 7.11s WALL ( 6995 calls) fft : 0.07s CPU 0.12s WALL ( 852 calls) ffts : 0.04s CPU 0.03s WALL ( 220 calls) fftw : 67.94s CPU 68.91s WALL ( 1050080 calls) interpolate : 0.06s CPU 0.07s WALL ( 220 calls) Parallel routines fft_scatter : 31.74s CPU 31.99s WALL ( 1051152 calls) PWSCF : 2m33.45s CPU 2m41.90s WALL This run was terminated on: 17:35:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=