Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:40:54 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 18 18 5 1698 1640 249 Max 19 19 6 1723 1667 266 Sum 661 649 187 61267 59393 9297 bravais-lattice index = 14 lattice parameter (alat) = 5.4046 a.u. unit-cell volume = 612.8402 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.404616 celldm(2)= 1.000000 celldm(3)= 4.482517 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.482517 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.223089 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2412587 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2412587 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2412587 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2412587 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2412587 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2412587 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2412587 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2412587 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2412587 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2412587 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2412587 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2412587 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0743630), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0743630), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0743630), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0743630), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0743630), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0743630), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0743630), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0743630), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0743630), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0743630), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0743630), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0743630), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0743630), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0743630), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 61267 G-vectors FFT dimensions: ( 32, 32, 144) Smooth grid: 59393 G-vectors FFT dimensions: ( 32, 32, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 462, 84) NL pseudopotentials 0.82 Mb ( 231, 232) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1705) G-vector shells 0.01 Mb ( 771) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 462, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.59 Mb ( 232, 2, 84) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 69.98972, renormalised to 70.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 11.7 secs total energy = -714.65152451 Ry Harris-Foulkes estimate = -722.18855768 Ry estimated scf accuracy < 9.17733840 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 22.0 secs total energy = -710.38555013 Ry Harris-Foulkes estimate = -731.46800933 Ry estimated scf accuracy < 68.20572469 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 30.3 secs total energy = -719.93262680 Ry Harris-Foulkes estimate = -720.60220623 Ry estimated scf accuracy < 2.70876614 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 2.5 total cpu time spent up to now is 35.8 secs total energy = -720.21810317 Ry Harris-Foulkes estimate = -720.23288239 Ry estimated scf accuracy < 0.18276859 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 4.5 total cpu time spent up to now is 43.1 secs total energy = -720.19340947 Ry Harris-Foulkes estimate = -720.24763738 Ry estimated scf accuracy < 0.15129357 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 49.5 secs total energy = -720.21242355 Ry Harris-Foulkes estimate = -720.22278336 Ry estimated scf accuracy < 0.07645543 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.2 total cpu time spent up to now is 54.2 secs total energy = -720.20476137 Ry Harris-Foulkes estimate = -720.21491831 Ry estimated scf accuracy < 0.04841966 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 2.0 total cpu time spent up to now is 59.4 secs total energy = -720.20518087 Ry Harris-Foulkes estimate = -720.20772383 Ry estimated scf accuracy < 0.00869223 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 4.3 total cpu time spent up to now is 66.6 secs total energy = -720.20708746 Ry Harris-Foulkes estimate = -720.20712658 Ry estimated scf accuracy < 0.00010079 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.2 total cpu time spent up to now is 73.1 secs total energy = -720.20711546 Ry Harris-Foulkes estimate = -720.20711791 Ry estimated scf accuracy < 0.00000711 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.8 total cpu time spent up to now is 80.0 secs total energy = -720.20711745 Ry Harris-Foulkes estimate = -720.20711752 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 3.6 total cpu time spent up to now is 86.2 secs total energy = -720.20711747 Ry Harris-Foulkes estimate = -720.20711751 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 4.0 total cpu time spent up to now is 93.5 secs total energy = -720.20711750 Ry Harris-Foulkes estimate = -720.20711751 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 99.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7479 PWs) bands (ev): -56.9129 -56.9129 -56.9092 -56.9092 -56.8679 -56.8679 -56.8662 -56.8662 -28.9445 -28.9445 -28.9442 -28.9442 -28.8350 -28.8350 -28.8340 -28.8340 -28.0174 -28.0174 -28.0169 -28.0169 -27.8965 -27.8965 -27.8962 -27.8962 -27.8634 -27.8634 -27.8629 -27.8629 -27.8377 -27.8377 -27.8357 -27.8357 1.3297 1.3297 1.4186 1.4186 5.1474 5.1474 5.8429 5.8429 7.4800 7.4800 8.6179 8.6179 10.8092 10.8092 10.8126 10.8126 10.8242 10.8242 10.8276 10.8276 11.3719 11.3719 12.2051 12.2051 13.0916 13.0916 13.3734 13.3734 13.5503 13.5503 13.5628 13.5628 13.5985 13.5985 13.6122 13.6122 14.3716 14.3716 14.3891 14.3891 14.4175 14.4175 14.4372 14.4372 15.1386 15.1386 15.1434 15.1434 15.1837 15.1837 15.1888 15.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0744 ( 7443 PWs) bands (ev): -56.9096 -56.9096 -56.9088 -56.9088 -56.8661 -56.8661 -56.8652 -56.8652 -28.9441 -28.9441 -28.9440 -28.9440 -28.8342 -28.8342 -28.8341 -28.8341 -28.0169 -28.0169 -28.0167 -28.0167 -27.8963 -27.8963 -27.8962 -27.8962 -27.8628 -27.8628 -27.8627 -27.8627 -27.8365 -27.8365 -27.8363 -27.8363 1.3511 1.3511 1.3957 1.3957 5.2852 5.2852 5.6186 5.6186 7.7947 7.7947 8.3446 8.3446 10.8100 10.8100 10.8111 10.8111 10.8250 10.8250 10.8261 10.8261 11.5901 11.5901 11.9944 11.9944 13.1882 13.1882 13.3298 13.3298 13.5565 13.5565 13.5620 13.5620 13.6049 13.6049 13.6107 13.6107 14.3915 14.3915 14.4064 14.4064 14.4096 14.4096 14.4252 14.4252 15.1552 15.1552 15.1600 15.1600 15.1751 15.1751 15.1801 15.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0000 ( 7439 PWs) bands (ev): -56.9056 -56.9056 -56.9033 -56.9033 -56.8643 -56.8643 -56.8622 -56.8622 -28.9492 -28.9492 -28.9491 -28.9491 -28.8457 -28.8457 -28.8456 -28.8456 -28.0196 -28.0196 -28.0192 -28.0192 -27.9133 -27.9133 -27.9131 -27.9131 -27.8782 -27.8782 -27.8778 -27.8778 -27.8400 -27.8400 -27.8392 -27.8392 1.4998 1.4998 1.5798 1.5798 5.3857 5.3857 6.0165 6.0165 7.7270 7.7270 8.8007 8.8007 10.3233 10.3233 10.5585 10.5585 10.8440 10.8440 10.8473 10.8473 11.6657 11.6657 12.1546 12.1546 13.0865 13.0865 13.3505 13.3505 13.3600 13.3600 13.4998 13.4998 13.7096 13.7096 13.7329 13.7329 14.1308 14.1308 14.3316 14.3316 14.3592 14.3592 14.3818 14.3818 15.2094 15.2094 15.2157 15.2157 15.2550 15.2550 15.3383 15.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.0744 ( 7437 PWs) bands (ev): -56.9058 -56.9058 -56.9041 -56.9041 -56.8630 -56.8630 -56.8622 -56.8622 -28.9491 -28.9491 -28.9490 -28.9490 -28.8457 -28.8457 -28.8457 -28.8457 -28.0193 -28.0193 -28.0191 -28.0191 -27.9132 -27.9132 -27.9131 -27.9131 -27.8782 -27.8782 -27.8780 -27.8780 -27.8398 -27.8398 -27.8396 -27.8396 1.5189 1.5189 1.5591 1.5591 5.5130 5.5130 5.8175 5.8175 8.0122 8.0122 8.5316 8.5316 10.4130 10.4130 10.5226 10.5226 10.8453 10.8453 10.8466 10.8466 11.7783 11.7783 12.0191 12.0191 13.1795 13.1795 13.3195 13.3195 13.3742 13.3742 13.4299 13.4299 13.7141 13.7141 13.7246 13.7246 14.1996 14.1996 14.3118 14.3118 14.3434 14.3434 14.3634 14.3634 15.2229 15.2229 15.2423 15.2423 15.2485 15.2485 15.3108 15.3108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0000 ( 7397 PWs) bands (ev): -56.8930 -56.8930 -56.8908 -56.8908 -56.8548 -56.8548 -56.8538 -56.8538 -28.9631 -28.9631 -28.9629 -28.9629 -28.8775 -28.8775 -28.8775 -28.8775 -28.0285 -28.0285 -28.0280 -28.0280 -27.9537 -27.9537 -27.9537 -27.9537 -27.9163 -27.9163 -27.9160 -27.9160 -27.8473 -27.8473 -27.8468 -27.8468 1.9636 1.9636 2.0189 2.0189 6.0784 6.0784 6.5323 6.5323 8.3848 8.3848 9.2738 9.2738 9.5760 9.5760 9.9555 9.9555 10.8708 10.8708 10.8754 10.8754 11.7666 11.7666 12.1706 12.1706 12.7027 12.7027 12.8013 12.8013 13.1690 13.1690 13.6577 13.6577 13.8252 13.8252 14.0145 14.0145 14.0509 14.0509 14.3932 14.3932 14.4582 14.4582 14.4862 14.4862 15.2925 15.2925 15.3381 15.3381 15.3444 15.3444 15.7605 15.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0744 ( 7404 PWs) bands (ev): -56.8929 -56.8929 -56.8918 -56.8918 -56.8551 -56.8551 -56.8542 -56.8542 -28.9632 -28.9632 -28.9628 -28.9628 -28.8776 -28.8776 -28.8776 -28.8776 -28.0285 -28.0285 -28.0279 -28.0279 -27.9540 -27.9540 -27.9539 -27.9539 -27.9163 -27.9163 -27.9161 -27.9161 -27.8473 -27.8473 -27.8470 -27.8470 1.9771 1.9771 2.0048 2.0048 6.1750 6.1750 6.3976 6.3976 8.5880 8.5880 8.9978 8.9978 9.7378 9.7378 9.8949 9.8949 10.8709 10.8709 10.8719 10.8719 11.8680 11.8680 12.0667 12.0667 12.7371 12.7371 12.7843 12.7843 13.2454 13.2454 13.4465 13.4465 14.0109 14.0109 14.0345 14.0345 14.0542 14.0542 14.2833 14.2833 14.4595 14.4595 14.4750 14.4750 15.3010 15.3010 15.3292 15.3292 15.4473 15.4473 15.6545 15.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 7381 PWs) bands (ev): -56.8769 -56.8769 -56.8764 -56.8764 -56.8466 -56.8466 -56.8456 -56.8456 -28.9819 -28.9819 -28.9818 -28.9818 -28.9213 -28.9213 -28.9210 -28.9210 -28.0487 -28.0487 -28.0485 -28.0485 -28.0041 -28.0041 -28.0039 -28.0039 -27.9458 -27.9458 -27.9456 -27.9456 -27.8589 -27.8589 -27.8580 -27.8580 2.5821 2.5821 2.6082 2.6082 7.0783 7.0783 7.4143 7.4143 8.6530 8.6530 9.3715 9.3715 9.4313 9.4313 9.8049 9.8049 10.8124 10.8124 10.8205 10.8205 11.7195 11.7195 12.1043 12.1043 12.1770 12.1770 12.4223 12.4223 13.0231 13.0231 13.1883 13.1883 14.2793 14.2793 14.3648 14.3648 14.4253 14.4253 14.5729 14.5729 14.9521 14.9521 14.9669 14.9669 15.3211 15.3211 15.3915 15.3915 15.4244 15.4244 16.2280 16.2280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8199 0.8199 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 0.3464 0.0744 ( 7388 PWs) bands (ev): -56.8773 -56.8773 -56.8761 -56.8761 -56.8473 -56.8473 -56.8464 -56.8464 -28.9820 -28.9820 -28.9818 -28.9818 -28.9214 -28.9214 -28.9211 -28.9211 -28.0489 -28.0489 -28.0486 -28.0486 -28.0042 -28.0042 -28.0040 -28.0040 -27.9459 -27.9459 -27.9456 -27.9456 -27.8586 -27.8586 -27.8580 -27.8580 2.5884 2.5884 2.6014 2.6014 7.1474 7.1474 7.3112 7.3112 8.8126 8.8126 9.1260 9.1260 9.5951 9.5951 9.7382 9.7382 10.8156 10.8156 10.8196 10.8196 11.8267 11.8267 12.0060 12.0060 12.2492 12.2492 12.3605 12.3605 13.0624 13.0624 13.1468 13.1468 14.3254 14.3254 14.3796 14.3796 14.4062 14.4062 14.4694 14.4694 14.9544 14.9544 14.9628 14.9628 15.3389 15.3389 15.3759 15.3759 15.6072 15.6072 15.9797 15.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7404 PWs) bands (ev): -56.8629 -56.8629 -56.8628 -56.8628 -56.8443 -56.8443 -56.8442 -56.8442 -28.9969 -28.9969 -28.9967 -28.9967 -28.9620 -28.9620 -28.9619 -28.9619 -28.0716 -28.0716 -28.0713 -28.0713 -28.0486 -28.0486 -28.0485 -28.0485 -27.9526 -27.9526 -27.9522 -27.9522 -27.8703 -27.8703 -27.8694 -27.8694 3.1306 3.1306 3.1399 3.1399 7.7134 7.7134 8.1294 8.1294 8.8255 8.8255 9.4469 9.4469 9.9410 9.9410 10.1056 10.1056 10.7129 10.7129 10.7262 10.7262 11.6345 11.6345 11.6979 11.6979 12.2368 12.2368 12.3291 12.3291 12.3643 12.3643 12.5490 12.5490 14.6246 14.6246 14.7366 14.7366 14.8290 14.8290 14.8436 14.8436 15.3533 15.3533 15.3745 15.3745 15.5418 15.5418 15.5585 15.5585 15.5919 15.5919 16.4579 16.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0926 0.0926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0744 ( 7405 PWs) bands (ev): -56.8633 -56.8633 -56.8627 -56.8627 -56.8443 -56.8443 -56.8437 -56.8437 -28.9969 -28.9969 -28.9967 -28.9967 -28.9620 -28.9620 -28.9619 -28.9619 -28.0715 -28.0715 -28.0714 -28.0714 -28.0486 -28.0486 -28.0485 -28.0485 -27.9525 -27.9525 -27.9522 -27.9522 -27.8701 -27.8701 -27.8697 -27.8697 3.1330 3.1330 3.1377 3.1377 7.7875 7.7875 7.9810 7.9810 9.0243 9.0243 9.3205 9.3205 9.9771 9.9771 10.0558 10.0558 10.7157 10.7157 10.7229 10.7229 11.6539 11.6539 11.6850 11.6850 12.2419 12.2419 12.3030 12.3030 12.4234 12.4234 12.5240 12.5240 14.6676 14.6676 14.7582 14.7582 14.7734 14.7734 14.8066 14.8066 15.3576 15.3576 15.3706 15.3706 15.5586 15.5586 15.5796 15.5796 15.7242 15.7242 16.1124 16.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7438 PWs) bands (ev): -56.8608 -56.8608 -56.8572 -56.8572 -56.8458 -56.8458 -56.8438 -56.8438 -29.0002 -29.0002 -29.0001 -29.0001 -28.9817 -28.9817 -28.9810 -28.9810 -28.0789 -28.0789 -28.0786 -28.0786 -28.0687 -28.0687 -28.0682 -28.0682 -27.9518 -27.9518 -27.9516 -27.9516 -27.8762 -27.8762 -27.8751 -27.8751 3.3561 3.3561 3.3621 3.3621 7.7627 7.7627 7.9078 7.9078 9.9750 9.9750 10.0520 10.0520 10.3420 10.3420 10.3846 10.3846 10.6613 10.6613 10.6783 10.6783 10.8045 10.8045 11.3966 11.3966 11.5559 11.5559 11.6224 11.6224 12.6337 12.6337 12.6629 12.6629 14.7216 14.7216 14.8664 14.8664 14.9784 14.9784 15.0145 15.0145 15.4551 15.4551 15.4697 15.4697 15.7997 15.7997 15.8001 15.8001 15.8176 15.8176 16.3858 16.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0744 ( 7408 PWs) bands (ev): -56.8569 -56.8569 -56.8559 -56.8559 -56.8449 -56.8449 -56.8434 -56.8434 -29.0001 -29.0001 -28.9999 -28.9999 -28.9810 -28.9810 -28.9808 -28.9808 -28.0788 -28.0788 -28.0785 -28.0785 -28.0680 -28.0680 -28.0679 -28.0679 -27.9518 -27.9518 -27.9516 -27.9516 -27.8755 -27.8755 -27.8749 -27.8749 3.3577 3.3577 3.3606 3.3606 7.7975 7.7975 7.8702 7.8702 9.9880 9.9880 10.0244 10.0244 10.3645 10.3645 10.3821 10.3821 10.6697 10.6697 10.6781 10.6781 10.9288 10.9288 11.2108 11.2108 11.6001 11.6001 11.6201 11.6201 12.6447 12.6447 12.6592 12.6592 14.8082 14.8082 14.8950 14.8950 14.9425 14.9425 14.9596 14.9596 15.4637 15.4637 15.4728 15.4728 15.8065 15.8065 15.8193 15.8193 15.9080 15.9080 16.1670 16.1670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 7417 PWs) bands (ev): -56.8975 -56.8975 -56.8954 -56.8954 -56.8576 -56.8576 -56.8569 -56.8569 -28.9587 -28.9587 -28.9584 -28.9584 -28.8674 -28.8674 -28.8674 -28.8674 -28.0249 -28.0249 -28.0244 -28.0244 -27.9422 -27.9422 -27.9422 -27.9422 -27.9048 -27.9048 -27.9045 -27.9045 -27.8457 -27.8457 -27.8451 -27.8451 1.8171 1.8171 1.8800 1.8800 5.8531 5.8531 6.3606 6.3606 8.1875 8.1875 9.1307 9.1307 9.8065 9.8065 10.1523 10.1523 10.7625 10.7625 10.8391 10.8391 11.8523 11.8523 12.1872 12.1872 12.9609 12.9609 12.9935 12.9935 13.0768 13.0768 13.6082 13.6082 13.8058 13.8058 13.9023 13.9023 13.9981 13.9981 14.2788 14.2788 14.3187 14.3187 14.5178 14.5178 15.1968 15.1968 15.2786 15.2786 15.4046 15.4046 15.7193 15.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.0744 ( 7414 PWs) bands (ev): -56.8967 -56.8967 -56.8957 -56.8957 -56.8574 -56.8574 -56.8570 -56.8570 -28.9587 -28.9587 -28.9584 -28.9584 -28.8674 -28.8674 -28.8673 -28.8673 -28.0248 -28.0248 -28.0243 -28.0243 -27.9423 -27.9423 -27.9422 -27.9422 -27.9047 -27.9047 -27.9045 -27.9045 -27.8455 -27.8455 -27.8452 -27.8452 1.8324 1.8324 1.8638 1.8638 5.9594 5.9594 6.2074 6.2074 8.4160 8.4160 8.8647 8.8647 9.9438 9.9438 10.0981 10.0981 10.7797 10.7797 10.8176 10.8176 11.9283 11.9283 12.0923 12.0923 12.9704 12.9704 12.9855 12.9855 13.1978 13.1978 13.4479 13.4479 13.8186 13.8186 13.8544 13.8544 14.1789 14.1789 14.2816 14.2816 14.3156 14.3156 14.4238 14.4238 15.2126 15.2126 15.2521 15.2521 15.4892 15.4892 15.6412 15.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887-0.0000 ( 7403 PWs) bands (ev): -56.8829 -56.8829 -56.8828 -56.8828 -56.8500 -56.8500 -56.8496 -56.8496 -28.9752 -28.9752 -28.9749 -28.9749 -28.9051 -28.9051 -28.9048 -28.9048 -28.0387 -28.0387 -28.0383 -28.0383 -27.9881 -27.9881 -27.9879 -27.9879 -27.9378 -27.9378 -27.9375 -27.9375 -27.8570 -27.8570 -27.8564 -27.8564 2.3604 2.3604 2.3960 2.3960 6.7393 6.7393 7.0369 7.0369 8.8900 8.8900 9.2358 9.2358 9.5847 9.5847 9.6392 9.6392 10.5649 10.5649 10.7620 10.7620 11.8935 11.8935 12.3029 12.3029 12.4031 12.4031 12.6105 12.6105 13.0639 13.0639 13.4356 13.4356 13.7490 13.7490 14.0606 14.0606 14.1002 14.1002 14.7085 14.7085 14.7373 14.7373 14.8172 14.8172 15.1452 15.1452 15.2801 15.2801 15.6298 15.6298 16.3649 16.3649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0744 ( 7402 PWs) bands (ev): -56.8832 -56.8832 -56.8825 -56.8825 -56.8499 -56.8499 -56.8497 -56.8497 -28.9751 -28.9751 -28.9750 -28.9750 -28.9051 -28.9051 -28.9049 -28.9049 -28.0385 -28.0385 -28.0383 -28.0383 -27.9881 -27.9881 -27.9880 -27.9880 -27.9377 -27.9377 -27.9376 -27.9376 -27.8569 -27.8569 -27.8564 -27.8564 2.3692 2.3692 2.3870 2.3870 6.8062 6.8062 6.9537 6.9537 8.9869 8.9869 9.1587 9.1587 9.5965 9.5965 9.6241 9.6241 10.6066 10.6066 10.7034 10.7034 11.9913 11.9913 12.1844 12.1844 12.4621 12.4621 12.5487 12.5487 13.1842 13.1842 13.3656 13.3656 13.7685 13.7685 13.8765 13.8765 14.3414 14.3414 14.5882 14.5882 14.7612 14.7612 14.7875 14.7875 15.1796 15.1796 15.2444 15.2444 15.7906 15.7906 16.1271 16.1271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5963 0.5963 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 = 0.1000 0.4041-0.0000 ( 7403 PWs) bands (ev): -56.8688 -56.8688 -56.8673 -56.8673 -56.8446 -56.8446 -56.8443 -56.8443 -28.9920 -28.9920 -28.9918 -28.9918 -28.9469 -28.9469 -28.9465 -28.9465 -28.0620 -28.0620 -28.0617 -28.0617 -28.0344 -28.0344 -28.0341 -28.0341 -27.9531 -27.9531 -27.9527 -27.9527 -27.8711 -27.8711 -27.8702 -27.8702 2.9496 2.9496 2.9630 2.9630 7.6652 7.6652 8.1592 8.1592 8.4752 8.4752 9.2982 9.2982 9.7936 9.7936 10.0045 10.0045 10.4232 10.4232 10.6513 10.6513 11.7900 11.7900 11.9954 11.9954 12.3630 12.3630 12.5289 12.5289 12.7288 12.7288 12.9002 12.9002 14.0763 14.0763 14.2510 14.2510 14.4994 14.4994 14.9405 14.9405 15.1231 15.1231 15.2817 15.2817 15.3513 15.3513 15.4554 15.4554 15.7953 15.7953 16.8794 16.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0744 ( 7396 PWs) bands (ev): -56.8677 -56.8677 -56.8666 -56.8666 -56.8448 -56.8448 -56.8444 -56.8444 -28.9920 -28.9920 -28.9919 -28.9919 -28.9467 -28.9467 -28.9464 -28.9464 -28.0620 -28.0620 -28.0618 -28.0618 -28.0342 -28.0342 -28.0340 -28.0340 -27.9530 -27.9530 -27.9527 -27.9527 -27.8707 -27.8707 -27.8703 -27.8703 2.9530 2.9530 2.9597 2.9597 7.7404 7.7404 7.9488 7.9488 8.7470 8.7470 9.1099 9.1099 9.8753 9.8753 9.9698 9.9698 10.4745 10.4745 10.5859 10.5859 11.8609 11.8609 11.9614 11.9614 12.3906 12.3906 12.4743 12.4743 12.7753 12.7753 12.8598 12.8598 14.1156 14.1156 14.2003 14.2003 14.5975 14.5975 14.8007 14.8007 15.1799 15.1799 15.2480 15.2480 15.3852 15.3852 15.4330 15.4330 15.9828 15.9828 16.4286 16.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4265 0.4265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 7406 PWs) bands (ev): -56.8580 -56.8580 -56.8559 -56.8559 -56.8437 -56.8437 -56.8430 -56.8430 -29.0000 -29.0000 -28.9998 -28.9998 -28.9773 -28.9773 -28.9769 -28.9769 -28.0793 -28.0793 -28.0792 -28.0792 -28.0642 -28.0642 -28.0640 -28.0640 -27.9538 -27.9538 -27.9531 -27.9531 -27.8818 -27.8818 -27.8808 -27.8808 3.3449 3.3449 3.3500 3.3500 7.9096 7.9096 8.0925 8.0925 9.6953 9.6953 9.8991 9.8991 10.0769 10.0769 10.1630 10.1630 10.3600 10.3600 10.5991 10.5991 11.5052 11.5052 11.7912 11.7912 11.7946 11.7946 12.0032 12.0032 12.5403 12.5403 12.6503 12.6503 14.3072 14.3072 14.4658 14.4658 14.7976 14.7976 14.9479 14.9479 15.3339 15.3339 15.5230 15.5230 15.6626 15.6626 15.8603 15.8603 16.0393 16.0393 16.4224 16.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0744 ( 7400 PWs) bands (ev): -56.8572 -56.8572 -56.8566 -56.8566 -56.8434 -56.8434 -56.8420 -56.8420 -28.9999 -28.9999 -28.9997 -28.9997 -28.9772 -28.9772 -28.9770 -28.9770 -28.0793 -28.0793 -28.0791 -28.0791 -28.0642 -28.0642 -28.0640 -28.0640 -27.9535 -27.9535 -27.9531 -27.9531 -27.8815 -27.8815 -27.8811 -27.8811 3.3462 3.3462 3.3488 3.3488 7.9508 7.9508 8.0415 8.0415 9.7516 9.7516 9.8499 9.8499 10.1064 10.1064 10.1487 10.1487 10.4092 10.4092 10.5306 10.5306 11.5487 11.5487 11.6603 11.6603 11.9013 11.9013 11.9733 11.9733 12.5759 12.5759 12.6333 12.6333 14.3424 14.3424 14.4297 14.4297 14.8242 14.8242 14.9025 14.9025 15.3731 15.3731 15.4611 15.4611 15.7269 15.7269 15.8179 15.8179 16.1663 16.1663 16.3656 16.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7418 PWs) bands (ev): -56.8712 -56.8712 -56.8687 -56.8687 -56.8462 -56.8462 -56.8462 -56.8462 -28.9898 -28.9898 -28.9897 -28.9897 -28.9405 -28.9405 -28.9399 -28.9399 -28.0560 -28.0560 -28.0558 -28.0558 -28.0304 -28.0304 -28.0300 -28.0300 -27.9533 -27.9533 -27.9528 -27.9528 -27.8742 -27.8742 -27.8733 -27.8733 2.8796 2.8796 2.8944 2.8944 7.7838 7.7838 7.7887 7.7887 8.7987 8.7987 9.3258 9.3258 9.6489 9.6489 9.9336 9.9336 10.1104 10.1104 10.5958 10.5958 12.0667 12.0667 12.0817 12.0817 12.2017 12.2017 12.8901 12.8901 13.1017 13.1017 13.1937 13.1937 13.2565 13.2565 13.9434 13.9434 14.3684 14.3684 14.9796 14.9796 15.1082 15.1082 15.2151 15.2151 15.3377 15.3377 15.3444 15.3444 15.9199 15.9199 17.3241 17.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0744 ( 7400 PWs) bands (ev): -56.8691 -56.8691 -56.8691 -56.8691 -56.8453 -56.8453 -56.8450 -56.8450 -28.9897 -28.9897 -28.9895 -28.9895 -28.9401 -28.9401 -28.9400 -28.9400 -28.0558 -28.0558 -28.0557 -28.0557 -28.0301 -28.0301 -28.0300 -28.0300 -27.9530 -27.9530 -27.9527 -27.9527 -27.8738 -27.8738 -27.8736 -27.8736 2.8833 2.8833 2.8908 2.8908 7.7853 7.7853 7.7884 7.7884 8.8805 8.8805 9.1066 9.1066 9.8358 9.8358 9.9236 9.9236 10.1940 10.1940 10.4528 10.4528 12.0430 12.0430 12.0532 12.0532 12.3983 12.3983 12.7453 12.7453 12.9858 12.9858 13.1135 13.1135 13.5627 13.5627 13.8333 13.8333 14.5140 14.5140 14.7958 14.7958 15.1640 15.1640 15.2428 15.2428 15.3142 15.3142 15.3341 15.3341 16.1399 16.1399 16.6667 16.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 7384 PWs) bands (ev): -56.8569 -56.8569 -56.8561 -56.8561 -56.8418 -56.8418 -56.8411 -56.8411 -28.9991 -28.9991 -28.9989 -28.9989 -28.9711 -28.9711 -28.9710 -28.9710 -28.0790 -28.0790 -28.0787 -28.0787 -28.0589 -28.0589 -28.0588 -28.0588 -27.9556 -27.9556 -27.9548 -27.9548 -27.8922 -27.8922 -27.8917 -27.8917 3.3270 3.3270 3.3314 3.3314 8.2698 8.2698 8.5091 8.5091 9.0450 9.0450 9.7191 9.7191 9.8129 9.8129 9.9936 9.9936 10.1158 10.1158 10.6101 10.6101 12.0667 12.0667 12.1087 12.1087 12.2655 12.2655 12.3670 12.3670 12.7666 12.7666 12.8022 12.8022 13.5846 13.5846 13.8288 13.8288 14.7261 14.7261 14.9808 14.9808 15.1611 15.1611 15.5830 15.5830 15.6460 15.6460 15.8524 15.8524 16.0716 16.0716 16.5239 16.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0744 ( 7402 PWs) bands (ev): -56.8576 -56.8576 -56.8569 -56.8569 -56.8428 -56.8428 -56.8423 -56.8423 -28.9993 -28.9993 -28.9991 -28.9991 -28.9712 -28.9712 -28.9712 -28.9712 -28.0790 -28.0790 -28.0789 -28.0789 -28.0590 -28.0590 -28.0589 -28.0589 -27.9556 -27.9556 -27.9552 -27.9552 -27.8923 -27.8923 -27.8920 -27.8920 3.3279 3.3279 3.3302 3.3302 8.3146 8.3146 8.4278 8.4278 9.1787 9.1787 9.4526 9.4526 9.9678 9.9678 9.9936 9.9936 10.2343 10.2343 10.4899 10.4899 12.0388 12.0388 12.0642 12.0642 12.3766 12.3766 12.4896 12.4896 12.6282 12.6282 12.7508 12.7508 13.6656 13.6656 13.7888 13.7888 14.7493 14.7493 14.8722 14.8722 15.2592 15.2592 15.4514 15.4514 15.7312 15.7312 15.8191 15.8191 16.2249 16.2249 16.4752 16.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7398 PWs) bands (ev): -56.8522 -56.8522 -56.8507 -56.8507 -56.8435 -56.8435 -56.8413 -56.8413 -29.0005 -29.0005 -29.0003 -29.0003 -28.9857 -28.9857 -28.9854 -28.9854 -28.0907 -28.0907 -28.0903 -28.0903 -28.0687 -28.0687 -28.0684 -28.0684 -27.9529 -27.9529 -27.9526 -27.9526 -27.9016 -27.9016 -27.9009 -27.9009 3.5059 3.5059 3.5076 3.5076 8.2903 8.2903 8.3854 8.3854 9.6241 9.6241 9.7382 9.7382 10.0854 10.0854 10.2108 10.2108 10.8181 10.8181 10.8638 10.8638 11.3607 11.3607 11.6946 11.6946 12.1700 12.1700 12.3021 12.3021 12.5216 12.5216 12.6788 12.6788 13.5092 13.5092 13.9965 13.9965 14.9307 14.9307 14.9477 14.9477 15.2324 15.2324 15.6403 15.6403 15.7862 15.7862 16.0632 16.0632 16.1423 16.1423 16.1669 16.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0744 ( 7406 PWs) bands (ev): -56.8520 -56.8520 -56.8515 -56.8515 -56.8433 -56.8433 -56.8426 -56.8426 -29.0005 -29.0005 -29.0004 -29.0004 -28.9856 -28.9856 -28.9856 -28.9856 -28.0907 -28.0907 -28.0904 -28.0904 -28.0687 -28.0687 -28.0685 -28.0685 -27.9532 -27.9532 -27.9526 -27.9526 -27.9015 -27.9015 -27.9012 -27.9012 3.5063 3.5063 3.5072 3.5072 8.3127 8.3127 8.3600 8.3600 9.6522 9.6522 9.7077 9.7077 10.1094 10.1094 10.1703 10.1703 10.8682 10.8682 10.8854 10.8854 11.3927 11.3927 11.5557 11.5557 12.1876 12.1876 12.2360 12.2360 12.6310 12.6310 12.7071 12.7071 13.5962 13.5962 13.8435 13.8435 14.9157 14.9157 14.9249 14.9249 15.3133 15.3133 15.4909 15.4909 15.9097 15.9097 16.0259 16.0259 16.1906 16.1906 16.2307 16.2307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 7394 PWs) bands (ev): -56.8491 -56.8491 -56.8477 -56.8477 -56.8439 -56.8439 -56.8418 -56.8418 -29.0006 -29.0006 -29.0005 -29.0005 -28.9876 -28.9876 -28.9874 -28.9874 -28.0962 -28.0962 -28.0959 -28.0959 -28.0687 -28.0687 -28.0685 -28.0685 -27.9500 -27.9500 -27.9496 -27.9496 -27.9137 -27.9137 -27.9133 -27.9133 3.5638 3.5638 3.5639 3.5639 8.6784 8.6784 8.7395 8.7395 9.1620 9.1620 9.2815 9.2815 10.1210 10.1210 10.2775 10.2775 10.7880 10.7880 11.1734 11.1734 11.8101 11.8101 12.0756 12.0756 12.3292 12.3292 12.4431 12.4431 12.6414 12.6414 12.7075 12.7075 12.7481 12.7481 13.7762 13.7762 14.9263 14.9263 14.9982 14.9982 15.1378 15.1378 15.5013 15.5013 15.7702 15.7702 15.9721 15.9721 16.0493 16.0493 16.2380 16.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0744 ( 7393 PWs) bands (ev): -56.8482 -56.8482 -56.8480 -56.8480 -56.8436 -56.8436 -56.8425 -56.8425 -29.0006 -29.0006 -29.0005 -29.0005 -28.9875 -28.9875 -28.9874 -28.9874 -28.0961 -28.0961 -28.0959 -28.0959 -28.0686 -28.0686 -28.0686 -28.0686 -27.9500 -27.9500 -27.9497 -27.9497 -27.9136 -27.9136 -27.9133 -27.9133 3.5638 3.5638 3.5639 3.5639 8.6924 8.6924 8.7225 8.7225 9.1925 9.1925 9.2520 9.2520 10.1506 10.1506 10.2246 10.2246 10.8965 10.8965 11.0869 11.0869 11.8768 11.8768 12.0045 12.0045 12.3017 12.3017 12.3631 12.3631 12.5968 12.5968 12.6479 12.6479 13.1427 13.1427 13.5688 13.5688 14.9056 14.9056 14.9486 14.9486 15.2574 15.2574 15.4452 15.4452 15.9112 15.9112 16.0118 16.0118 16.0283 16.0283 16.2716 16.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.5935 ev ! total energy = -720.20711750 Ry Harris-Foulkes estimate = -720.20711750 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -474.04713243 Ry hartree contribution = 268.31070637 Ry xc contribution = -93.73774795 Ry ewald contribution = -420.73268894 Ry smearing contrib. (-TS) = -0.00025455 Ry convergence has been achieved in 14 iterations Writing output data file AlCr2C.save init_run : 2.31s CPU 2.66s WALL ( 1 calls) electrons : 92.38s CPU 94.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.27s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 81.22s CPU 83.05s WALL ( 14 calls) sum_band : 9.96s CPU 10.11s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 1.14s CPU 1.15s WALL ( 15 calls) mix_rho : 0.05s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.44s WALL ( 812 calls) cegterg : 75.51s CPU 76.41s WALL ( 392 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.11s WALL ( 392 calls) addusdens : 0.37s CPU 0.38s WALL ( 14 calls) Called by *egterg: h_psi : 43.19s CPU 43.94s WALL ( 1717 calls) s_psi : 3.70s CPU 3.80s WALL ( 1717 calls) g_psi : 0.18s CPU 0.16s WALL ( 1297 calls) cdiaghg : 18.43s CPU 18.75s WALL ( 1689 calls) cegterg:over : 3.88s CPU 3.84s WALL ( 1297 calls) cegterg:upda : 3.43s CPU 3.40s WALL ( 1297 calls) cegterg:last : 1.45s CPU 1.45s WALL ( 420 calls) cdiaghg:chol : 1.11s CPU 1.11s WALL ( 1689 calls) cdiaghg:inve : 0.70s CPU 0.74s WALL ( 1689 calls) cdiaghg:para : 1.32s CPU 1.35s WALL ( 3378 calls) Called by h_psi: h_psi:vloc : 32.36s CPU 32.98s WALL ( 1717 calls) h_psi:vnl : 10.65s CPU 10.76s WALL ( 1717 calls) add_vuspsi : 5.90s CPU 5.88s WALL ( 1717 calls) General routines calbec : 6.51s CPU 6.65s WALL ( 2109 calls) fft : 0.07s CPU 0.09s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 35.90s CPU 36.62s WALL ( 424860 calls) interpolate : 0.04s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 15.78s CPU 16.34s WALL ( 425425 calls) PWSCF : 1m38.81s CPU 1m44.72s WALL This run was terminated on: 16:42:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=