Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:41:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 22 6 1569 1508 230 Max 26 23 7 1575 1533 241 Sum 847 817 241 56581 54749 8455 bravais-lattice index = 14 lattice parameter (alat) = 6.0715 a.u. unit-cell volume = 566.4894 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 6.071501 celldm(2)= 1.000000 celldm(3)= 2.922624 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 2.922624 ) 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 0.342158 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 ) ( 1.4613122 ) 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 0.1140527), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.1140527), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.1140527), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.1140527), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.1140527), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.1140527), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.1140527), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.1140527), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.1140527), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.1140527), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.1140527), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.1140527), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.1140527), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.1140527), 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: 56581 G-vectors FFT dimensions: ( 36, 36, 108) Smooth grid: 54749 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 386, 74) NL pseudopotentials 0.45 Mb ( 193, 152) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1571) G-vector shells 0.00 Mb ( 617) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 386, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.34 Mb ( 152, 2, 74) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 61.99931, renormalised to 62.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 34.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 8.4 secs total energy = -667.49677897 Ry Harris-Foulkes estimate = -669.02362928 Ry estimated scf accuracy < 2.07851622 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.6 secs total energy = -666.42254913 Ry Harris-Foulkes estimate = -671.16227686 Ry estimated scf accuracy < 16.14067372 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 2.9 total cpu time spent up to now is 20.2 secs total energy = -668.40209894 Ry Harris-Foulkes estimate = -668.61382227 Ry estimated scf accuracy < 0.63171722 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.8 total cpu time spent up to now is 24.9 secs total energy = -668.50316037 Ry Harris-Foulkes estimate = -668.54479830 Ry estimated scf accuracy < 0.10999067 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.3 total cpu time spent up to now is 29.3 secs total energy = -668.52009459 Ry Harris-Foulkes estimate = -668.52077398 Ry estimated scf accuracy < 0.00262539 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.7 total cpu time spent up to now is 34.5 secs total energy = -668.52053393 Ry Harris-Foulkes estimate = -668.52058087 Ry estimated scf accuracy < 0.00015940 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.3 total cpu time spent up to now is 39.0 secs total energy = -668.52056140 Ry Harris-Foulkes estimate = -668.52056877 Ry estimated scf accuracy < 0.00001980 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 1.8 total cpu time spent up to now is 42.9 secs total energy = -668.52056439 Ry Harris-Foulkes estimate = -668.52056506 Ry estimated scf accuracy < 0.00000189 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 2.8 total cpu time spent up to now is 47.9 secs total energy = -668.52056481 Ry Harris-Foulkes estimate = -668.52056483 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.6 total cpu time spent up to now is 52.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6813 PWs) bands (ev): -82.7875 -82.7875 -82.7863 -82.7863 -48.4664 -48.4664 -48.4660 -48.4660 -46.7621 -46.7621 -46.7617 -46.7617 -46.6978 -46.6978 -46.6977 -46.6977 -11.2584 -11.2584 -11.0436 -11.0436 -9.4030 -9.4030 -9.0129 -9.0129 -0.9744 -0.9744 0.1332 0.1332 2.1913 2.1913 3.0346 3.0346 3.0374 3.0374 3.4787 3.4787 3.6691 3.6691 3.6811 3.6811 5.0271 5.0271 5.0474 5.0474 7.1802 7.1802 7.1998 7.1998 7.7723 7.7723 7.8753 7.8753 7.8842 7.8842 7.9711 7.9711 8.0028 8.0028 8.0272 8.0272 8.1767 8.1767 8.1986 8.1986 10.1394 10.1394 10.1807 10.1807 12.1354 12.1354 12.5337 12.5337 14.6968 14.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1141 ( 6860 PWs) bands (ev): -82.7878 -82.7878 -82.7877 -82.7877 -48.4665 -48.4665 -48.4665 -48.4665 -46.7622 -46.7622 -46.7622 -46.7622 -46.6979 -46.6979 -46.6979 -46.6979 -11.2111 -11.2111 -11.1048 -11.1048 -9.2996 -9.2996 -9.1057 -9.1057 -0.7556 -0.7556 -0.2266 -0.2266 2.5925 2.5925 3.1458 3.1458 3.1495 3.1495 3.2110 3.2110 3.4406 3.4406 3.4476 3.4476 5.4758 5.4758 5.4910 5.4910 6.3923 6.3923 6.4019 6.4019 7.8942 7.8942 7.9072 7.9072 7.9413 7.9413 7.9635 7.9635 8.0340 8.0340 8.0554 8.0554 8.8542 8.8542 8.8707 8.8707 9.7515 9.7515 9.7852 9.7852 12.2581 12.2581 12.4586 12.4586 14.8795 14.8799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8506 0.8506 0.6290 0.6290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 6867 PWs) bands (ev): -82.7878 -82.7878 -82.7876 -82.7876 -48.4671 -48.4671 -48.4670 -48.4670 -46.7632 -46.7632 -46.7632 -46.7632 -46.6982 -46.6982 -46.6981 -46.6981 -11.2072 -11.2072 -11.0056 -11.0056 -9.3591 -9.3591 -8.9946 -8.9946 -0.8733 -0.8733 0.2186 0.2186 2.0487 2.0487 2.9157 2.9157 3.0162 3.0162 3.3219 3.3219 3.3547 3.3547 3.5990 3.5990 5.0680 5.0680 5.1031 5.1031 6.7206 6.7206 6.9591 6.9591 7.7729 7.7729 7.8911 7.8911 7.9390 7.9390 8.0097 8.0097 8.1307 8.1307 8.1619 8.1619 8.2289 8.2289 8.2700 8.2700 10.0318 10.0318 10.1192 10.1192 12.5035 12.5035 12.9879 12.9879 14.2752 14.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.1141 ( 6847 PWs) bands (ev): -82.7874 -82.7874 -82.7873 -82.7873 -48.4670 -48.4670 -48.4669 -48.4669 -46.7632 -46.7632 -46.7632 -46.7632 -46.6980 -46.6980 -46.6980 -46.6980 -11.1625 -11.1625 -11.0625 -11.0625 -9.2628 -9.2628 -9.0814 -9.0814 -0.6601 -0.6601 -0.1410 -0.1410 2.4114 2.4114 2.9530 2.9530 3.0473 3.0473 3.1215 3.1215 3.3329 3.3329 3.3957 3.3957 5.4204 5.4204 5.4785 5.4785 6.1664 6.1664 6.3179 6.3179 7.8680 7.8680 7.9139 7.9139 7.9654 7.9654 7.9973 7.9973 8.0802 8.0802 8.1096 8.1096 8.8448 8.8448 8.8871 8.8871 9.6635 9.6635 9.7431 9.7431 12.6469 12.6469 12.8918 12.8918 14.4958 14.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9192 0.9192 0.3370 0.3370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6857 PWs) bands (ev): -82.7875 -82.7875 -82.7869 -82.7869 -48.4685 -48.4685 -48.4684 -48.4684 -46.7660 -46.7660 -46.7659 -46.7659 -46.6986 -46.6986 -46.6984 -46.6984 -11.0689 -11.0689 -10.9041 -10.9041 -9.2413 -9.2413 -8.9469 -8.9469 -0.5920 -0.5920 0.4659 0.4659 1.7051 1.7051 2.5504 2.5504 2.6455 2.6455 2.9628 2.9628 2.9770 2.9770 3.4098 3.4098 5.1524 5.1524 5.1666 5.1666 5.8891 5.8891 6.5874 6.5874 7.7010 7.7010 7.9144 7.9144 7.9684 7.9684 8.1154 8.1154 8.2252 8.2252 8.3368 8.3368 8.4308 8.4308 8.4910 8.4910 9.8241 9.8241 10.0427 10.0427 13.1568 13.1568 13.4643 13.4643 14.2375 14.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.1141 ( 6874 PWs) bands (ev): -82.7875 -82.7875 -82.7874 -82.7874 -48.4685 -48.4685 -48.4685 -48.4685 -46.7660 -46.7660 -46.7660 -46.7660 -46.6985 -46.6985 -46.6985 -46.6985 -11.0316 -11.0316 -10.9497 -10.9497 -9.1642 -9.1642 -9.0175 -9.0175 -0.3940 -0.3940 0.1006 0.1006 1.9863 1.9863 2.3795 2.3795 2.7395 2.7395 2.9881 2.9881 3.0501 3.0501 3.2659 3.2659 5.2745 5.2745 5.4730 5.4730 5.6377 5.6377 6.1439 6.1439 7.7663 7.7663 7.8618 7.8618 8.0330 8.0330 8.0994 8.0994 8.1789 8.1789 8.2501 8.2501 8.8883 8.8883 8.9203 8.9203 9.5128 9.5128 9.6803 9.6803 13.4891 13.4891 13.6410 13.6410 14.0182 14.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3172 0.3172 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 6845 PWs) bands (ev): -82.7868 -82.7868 -82.7863 -82.7863 -48.4703 -48.4703 -48.4702 -48.4702 -46.7694 -46.7694 -46.7693 -46.7693 -46.6990 -46.6990 -46.6988 -46.6988 -10.8877 -10.8877 -10.7753 -10.7753 -9.0881 -9.0881 -8.8902 -8.8902 -0.2013 -0.2013 0.8472 0.8472 1.2845 1.2845 1.8710 1.8710 2.1408 2.1408 2.5960 2.5960 2.8955 2.8955 3.1926 3.1926 4.8416 4.8416 5.2482 5.2482 5.3333 5.3333 6.3015 6.3015 7.5628 7.5628 7.8550 7.8550 8.0903 8.0903 8.2516 8.2516 8.2836 8.2836 8.4373 8.4373 8.5612 8.5612 8.7710 8.7710 9.7268 9.7268 10.0339 10.0339 12.3049 12.3049 13.5348 13.5348 13.8161 13.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3464 0.1141 ( 6850 PWs) bands (ev): -82.7867 -82.7867 -82.7865 -82.7865 -48.4703 -48.4703 -48.4702 -48.4702 -46.7694 -46.7694 -46.7692 -46.7692 -46.6990 -46.6990 -46.6989 -46.6989 -10.8615 -10.8615 -10.8054 -10.8054 -9.0370 -9.0370 -8.9382 -8.9382 -0.0206 -0.0206 0.4479 0.4479 1.4707 1.4707 1.7331 1.7331 2.3689 2.3689 2.6107 2.6107 2.9584 2.9584 3.1046 3.1046 4.9018 4.9018 5.1497 5.1497 5.4772 5.4772 5.9825 5.9825 7.6491 7.6491 7.7918 7.7918 8.1418 8.1418 8.2000 8.2000 8.3043 8.3043 8.4091 8.4091 8.8804 8.8804 9.0556 9.0556 9.4893 9.4893 9.6368 9.6368 12.7008 12.7008 13.3599 13.3599 14.2323 14.2323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4544 0.4544 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 ( 6851 PWs) bands (ev): -82.7863 -82.7863 -82.7862 -82.7862 -48.4717 -48.4717 -48.4717 -48.4717 -46.7721 -46.7721 -46.7720 -46.7720 -46.6993 -46.6993 -46.6993 -46.6993 -10.7277 -10.7277 -10.6722 -10.6722 -8.9506 -8.9506 -8.8533 -8.8533 0.1836 0.1836 0.8548 0.8548 1.3152 1.3152 1.4420 1.4420 1.7556 1.7556 2.2194 2.2194 2.8420 2.8420 3.0256 3.0256 4.2133 4.2133 5.2310 5.2310 5.2913 5.2913 6.1668 6.1668 7.4292 7.4292 7.7906 7.7906 8.1888 8.1888 8.3201 8.3201 8.3586 8.3586 8.3963 8.3963 8.5558 8.5558 9.1415 9.1415 9.7480 9.7480 10.0830 10.0830 11.7282 11.7282 12.8578 12.8578 13.4681 13.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1141 ( 6849 PWs) bands (ev): -82.7863 -82.7863 -82.7862 -82.7862 -48.4717 -48.4717 -48.4717 -48.4717 -46.7721 -46.7721 -46.7720 -46.7720 -46.6993 -46.6993 -46.6993 -46.6993 -10.7143 -10.7143 -10.6866 -10.6866 -8.9259 -8.9259 -8.8773 -8.8773 0.3512 0.3512 0.7948 0.7948 0.9979 0.9979 1.2702 1.2702 2.1176 2.1176 2.3112 2.3112 2.8830 2.8830 2.9742 2.9742 4.3836 4.3836 4.8923 4.8923 5.4724 5.4724 5.8927 5.8927 7.5605 7.5605 7.7308 7.7308 8.2534 8.2534 8.2886 8.2886 8.4104 8.4104 8.4935 8.4935 8.7893 8.7893 9.2832 9.2832 9.5749 9.5749 9.6128 9.6128 12.0768 12.0768 12.6661 12.6661 13.9984 13.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 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 ( 6858 PWs) bands (ev): -82.7866 -82.7866 -82.7859 -82.7859 -48.4724 -48.4724 -48.4722 -48.4722 -46.7732 -46.7732 -46.7731 -46.7731 -46.6996 -46.6996 -46.6994 -46.6994 -10.6526 -10.6526 -10.6436 -10.6436 -8.8781 -8.8781 -8.8580 -8.8580 0.4488 0.4488 0.5512 0.5512 1.3618 1.3618 1.5717 1.5717 1.7810 1.7810 1.8138 1.8138 2.8232 2.8232 2.9622 2.9622 3.9530 3.9530 5.1984 5.1984 5.2956 5.2956 6.1396 6.1396 7.3706 7.3706 7.7624 7.7624 8.2178 8.2178 8.3175 8.3175 8.3736 8.3736 8.4142 8.4142 8.5424 8.5424 9.2921 9.2921 9.7752 9.7752 10.1113 10.1113 11.5942 11.5942 12.5171 12.5171 13.3323 13.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1141 ( 6844 PWs) bands (ev): -82.7862 -82.7862 -82.7859 -82.7859 -48.4723 -48.4723 -48.4722 -48.4722 -46.7732 -46.7732 -46.7731 -46.7731 -46.6994 -46.6994 -46.6994 -46.6994 -10.6504 -10.6504 -10.6458 -10.6458 -8.8731 -8.8731 -8.8630 -8.8630 0.6094 0.6094 0.6810 0.6810 1.0296 1.0296 1.0585 1.0585 2.0662 2.0662 2.1556 2.1556 2.8547 2.8547 2.9239 2.9239 4.1661 4.1661 4.7873 4.7873 5.4653 5.4653 5.8690 5.8690 7.5288 7.5288 7.7066 7.7066 8.3130 8.3130 8.3213 8.3213 8.4537 8.4537 8.5125 8.5125 8.7298 8.7298 9.3997 9.3997 9.5954 9.5954 9.6428 9.6428 11.8718 11.8718 12.3616 12.3616 13.9111 13.9111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.0000 ( 6885 PWs) bands (ev): -82.7879 -82.7879 -82.7876 -82.7876 -48.4682 -48.4682 -48.4681 -48.4681 -46.7652 -46.7652 -46.7652 -46.7652 -46.6985 -46.6985 -46.6984 -46.6984 -11.1124 -11.1124 -10.9357 -10.9357 -9.2782 -9.2782 -8.9615 -8.9615 -0.6818 -0.6818 0.3851 0.3851 1.8127 1.8127 2.6931 2.6931 2.8493 2.8493 2.9716 2.9716 3.0786 3.0786 3.4376 3.4376 5.1140 5.1140 5.1717 5.1717 6.1822 6.1822 6.5897 6.5897 7.7698 7.7698 7.8995 7.8995 7.9907 7.9907 8.0457 8.0457 8.2374 8.2374 8.2778 8.2778 8.3332 8.3332 8.4511 8.4511 9.8977 9.8977 10.0287 10.0287 13.1205 13.1205 13.6356 13.6356 13.7093 13.7093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732 0.1141 ( 6858 PWs) bands (ev): -82.7873 -82.7873 -82.7873 -82.7873 -48.4680 -48.4680 -48.4680 -48.4680 -46.7651 -46.7651 -46.7650 -46.7650 -46.6984 -46.6984 -46.6983 -46.6983 -11.0727 -11.0727 -10.9849 -10.9849 -9.1950 -9.1950 -9.0373 -9.0373 -0.4791 -0.4791 0.0228 0.0228 2.1216 2.1216 2.5642 2.5642 2.8486 2.8486 3.0395 3.0395 3.1132 3.1132 3.2822 3.2822 5.3382 5.3382 5.4372 5.4372 5.8492 5.8492 6.1479 6.1479 7.8466 7.8466 7.9280 7.9280 7.9574 7.9574 7.9999 7.9999 8.1747 8.1747 8.2219 8.2219 8.8682 8.8682 8.9088 8.9088 9.5605 9.5605 9.6760 9.6760 13.3145 13.3145 13.6004 13.6004 13.9648 13.9648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6713 0.6713 0.0937 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 6846 PWs) bands (ev): -82.7868 -82.7868 -82.7867 -82.7867 -48.4696 -48.4696 -48.4696 -48.4696 -46.7681 -46.7681 -46.7681 -46.7681 -46.6988 -46.6988 -46.6987 -46.6987 -10.9523 -10.9523 -10.8200 -10.8200 -9.1429 -9.1429 -8.9088 -8.9088 -0.3435 -0.3435 0.7003 0.7003 1.4618 1.4618 2.1756 2.1756 2.3179 2.3179 2.7377 2.7377 2.8497 2.8497 3.1820 3.1820 5.1249 5.1249 5.1377 5.1377 5.5209 5.5209 6.2228 6.2228 7.7070 7.7070 7.9522 7.9522 7.9960 7.9960 8.1151 8.1151 8.3258 8.3258 8.4322 8.4322 8.5238 8.5238 8.6405 8.6405 9.7835 9.7835 9.9559 9.9559 12.7350 12.7350 13.4436 13.4436 14.1243 14.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887 0.1141 ( 6860 PWs) bands (ev): -82.7871 -82.7871 -82.7868 -82.7868 -48.4697 -48.4697 -48.4696 -48.4696 -46.7682 -46.7682 -46.7681 -46.7681 -46.6989 -46.6989 -46.6988 -46.6988 -10.9218 -10.9218 -10.8559 -10.8559 -9.0821 -9.0821 -8.9653 -8.9653 -0.1572 -0.1572 0.3191 0.3191 1.6927 1.6927 1.9993 1.9993 2.5156 2.5156 2.7475 2.7475 2.9209 2.9209 3.0831 3.0831 5.1348 5.1348 5.2133 5.2133 5.5385 5.5385 5.9487 5.9487 7.7666 7.7666 7.8873 7.8873 8.0171 8.0171 8.0676 8.0676 8.2944 8.2944 8.3761 8.3761 8.9006 8.9006 8.9772 8.9772 9.5015 9.5015 9.6060 9.6060 13.1181 13.1181 13.5747 13.5747 14.3623 14.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1587 0.1587 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 6831 PWs) bands (ev): -82.7862 -82.7862 -82.7860 -82.7860 -48.4712 -48.4712 -48.4711 -48.4711 -46.7711 -46.7711 -46.7711 -46.7711 -46.6992 -46.6992 -46.6991 -46.6991 -10.7811 -10.7811 -10.7024 -10.7024 -8.9983 -8.9983 -8.8605 -8.8605 0.0511 0.0511 1.0842 1.0842 1.1266 1.1266 1.6166 1.6166 1.9209 1.9209 2.3931 2.3931 2.7405 2.7405 2.9373 2.9373 4.5463 4.5463 5.0538 5.0538 5.4334 5.4334 5.9972 5.9972 7.5810 7.5810 7.9231 7.9231 8.1370 8.1370 8.1955 8.1955 8.3827 8.3827 8.4220 8.4220 8.5503 8.5503 8.9883 8.9883 9.7487 9.7487 9.9861 9.9861 11.9837 11.9837 12.9990 12.9990 13.7556 13.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.1141 ( 6851 PWs) bands (ev): -82.7865 -82.7865 -82.7864 -82.7864 -48.4713 -48.4713 -48.4712 -48.4712 -46.7712 -46.7712 -46.7712 -46.7712 -46.6993 -46.6993 -46.6993 -46.6993 -10.7624 -10.7624 -10.7231 -10.7231 -8.9631 -8.9631 -8.8942 -8.8942 0.2219 0.2219 0.6737 0.6737 1.2444 1.2444 1.4819 1.4819 2.2118 2.2118 2.4307 2.4307 2.7841 2.7841 2.8796 2.8796 4.6460 4.6460 4.9383 4.9383 5.4805 5.4805 5.7941 5.7941 7.6713 7.6713 7.8300 7.8300 8.1492 8.1492 8.1854 8.1854 8.3806 8.3806 8.4570 8.4570 8.8412 8.8412 9.1525 9.1525 9.5387 9.5387 9.6035 9.6035 12.3815 12.3815 12.9671 12.9671 14.0287 14.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9369 0.9369 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 ( 6850 PWs) bands (ev): -82.7865 -82.7865 -82.7858 -82.7858 -48.4724 -48.4724 -48.4722 -48.4722 -46.7731 -46.7731 -46.7730 -46.7730 -46.6996 -46.6996 -46.6994 -46.6994 -10.6624 -10.6624 -10.6355 -10.6355 -8.8926 -8.8926 -8.8444 -8.8444 0.3975 0.3975 0.7199 0.7199 1.3928 1.3928 1.5989 1.5989 1.6387 1.6387 2.0353 2.0353 2.6921 2.6921 2.7751 2.7751 4.0691 4.0691 4.9719 4.9719 5.5166 5.5166 5.8556 5.8556 7.4833 7.4833 7.9009 7.9009 8.2377 8.2377 8.2870 8.2870 8.3475 8.3475 8.4007 8.4007 8.5327 8.5327 9.2121 9.2121 9.7718 9.7718 10.0298 10.0298 11.6356 11.6356 12.6836 12.6836 13.3221 13.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196 0.1141 ( 6841 PWs) bands (ev): -82.7863 -82.7863 -82.7857 -82.7857 -48.4723 -48.4723 -48.4721 -48.4721 -46.7731 -46.7731 -46.7730 -46.7730 -46.6995 -46.6995 -46.6994 -46.6994 -10.6558 -10.6558 -10.6423 -10.6423 -8.8805 -8.8805 -8.8564 -8.8564 0.5538 0.5538 0.8341 0.8341 0.9976 0.9976 1.1812 1.1812 2.0730 2.0730 2.2060 2.2060 2.7085 2.7085 2.7506 2.7506 4.2689 4.2689 4.7711 4.7711 5.4721 5.4721 5.6875 5.6875 7.6155 7.6155 7.7960 7.7960 8.2834 8.2834 8.2987 8.2987 8.4172 8.4172 8.4598 8.4598 8.7482 8.7482 9.2610 9.2610 9.6212 9.6212 9.6524 9.6524 11.9734 11.9734 12.5274 12.5274 13.8077 13.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.0000 ( 6823 PWs) bands (ev): -82.7864 -82.7864 -82.7856 -82.7856 -48.4711 -48.4711 -48.4708 -48.4708 -46.7709 -46.7709 -46.7706 -46.7706 -46.6992 -46.6992 -46.6991 -46.6991 -10.8016 -10.8016 -10.7141 -10.7141 -9.0166 -9.0166 -8.8633 -8.8633 0.0040 0.0040 1.0618 1.0618 1.2094 1.2094 1.7723 1.7723 2.0157 2.0157 2.4660 2.4660 2.5845 2.5845 2.8216 2.8216 4.8209 4.8209 5.0485 5.0485 5.2557 5.2557 5.9009 5.9009 7.7928 7.7928 7.9340 7.9340 8.0312 8.0312 8.1684 8.1684 8.3992 8.3992 8.4495 8.4495 8.5251 8.5251 8.9194 8.9194 9.8198 9.8198 9.8440 9.8440 12.2010 12.2010 12.8729 12.8729 14.2469 14.2469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0452 0.0452 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 0.1141 ( 6842 PWs) bands (ev): -82.7865 -82.7865 -82.7862 -82.7862 -48.4711 -48.4711 -48.4710 -48.4710 -46.7709 -46.7709 -46.7708 -46.7708 -46.6992 -46.6992 -46.6992 -46.6992 -10.7809 -10.7809 -10.7372 -10.7372 -8.9773 -8.9773 -8.9007 -8.9007 0.1756 0.1756 0.6276 0.6276 1.4002 1.4002 1.6279 1.6279 2.2871 2.2871 2.4882 2.4882 2.6348 2.6348 2.7509 2.7509 4.8294 4.8294 4.9420 4.9420 5.4124 5.4124 5.7326 5.7326 7.8277 7.8277 7.9307 7.9307 8.0146 8.0146 8.0547 8.0547 8.3776 8.3776 8.4457 8.4457 8.8709 8.8709 9.0851 9.0851 9.5370 9.5370 9.5735 9.5735 12.6325 12.6325 13.0373 13.0373 14.2501 14.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6257 0.6257 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 ( 6832 PWs) bands (ev): -82.7860 -82.7860 -82.7858 -82.7858 -48.4722 -48.4722 -48.4722 -48.4722 -46.7730 -46.7730 -46.7730 -46.7730 -46.6996 -46.6996 -46.6995 -46.6995 -10.6713 -10.6713 -10.6293 -10.6293 -8.9061 -8.9061 -8.8323 -8.8323 0.3695 0.3695 0.9805 0.9805 1.4925 1.4925 1.4948 1.4948 1.7699 1.7699 2.2060 2.2060 2.3400 2.3400 2.5026 2.5026 4.3748 4.3748 4.8286 4.8286 5.2003 5.2003 5.7880 5.7880 7.7443 7.7443 8.0303 8.0303 8.1005 8.1005 8.2983 8.2983 8.3758 8.3758 8.3984 8.3984 8.5056 8.5056 9.0746 9.0746 9.7858 9.7858 9.8782 9.8782 11.7214 11.7214 12.7528 12.7528 13.6809 13.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4619 0.1141 ( 6836 PWs) bands (ev): -82.7860 -82.7860 -82.7859 -82.7859 -48.4722 -48.4722 -48.4722 -48.4722 -46.7730 -46.7730 -46.7730 -46.7730 -46.6996 -46.6996 -46.6996 -46.6996 -10.6611 -10.6611 -10.6401 -10.6401 -8.8875 -8.8875 -8.8506 -8.8506 0.5232 0.5232 0.9037 0.9037 1.1846 1.1846 1.3692 1.3692 2.1146 2.1146 2.2445 2.2445 2.4048 2.4048 2.4478 2.4478 4.5065 4.5065 4.7436 4.7436 5.2681 5.2681 5.5641 5.5641 7.8104 7.8104 7.9458 7.9458 8.1276 8.1276 8.1955 8.1955 8.3927 8.3927 8.4199 8.4199 8.7863 8.7863 9.0934 9.0934 9.6186 9.6186 9.6615 9.6615 12.1782 12.1782 12.7819 12.7819 13.7649 13.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 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 ( 6824 PWs) bands (ev): -82.7858 -82.7858 -82.7854 -82.7854 -48.4727 -48.4727 -48.4725 -48.4725 -46.7738 -46.7738 -46.7737 -46.7737 -46.6998 -46.6998 -46.6996 -46.6996 -10.6130 -10.6130 -10.6035 -10.6035 -8.8514 -8.8514 -8.8324 -8.8324 0.6947 0.6947 0.7080 0.7080 1.4162 1.4162 1.6619 1.6619 1.8468 1.8468 1.9533 1.9533 2.2590 2.2590 2.3673 2.3673 4.1435 4.1435 4.7475 4.7475 5.2127 5.2127 5.7399 5.7399 7.7019 7.7019 8.0794 8.0794 8.2220 8.2220 8.2892 8.2892 8.3336 8.3336 8.4178 8.4178 8.4945 8.4945 9.0785 9.0785 9.7832 9.7832 9.8924 9.8924 11.5528 11.5528 12.9484 12.9484 13.2076 13.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774 0.1141 ( 6824 PWs) bands (ev): -82.7856 -82.7856 -82.7856 -82.7856 -48.4726 -48.4726 -48.4726 -48.4726 -46.7738 -46.7738 -46.7738 -46.7738 -46.6997 -46.6997 -46.6996 -46.6996 -10.6107 -10.6107 -10.6059 -10.6059 -8.8467 -8.8467 -8.8371 -8.8371 0.8046 0.8046 0.8338 0.8338 1.1687 1.1687 1.2747 1.2747 2.0188 2.0188 2.1527 2.1527 2.3282 2.3282 2.3429 2.3429 4.3544 4.3544 4.6695 4.6695 5.2313 5.2313 5.4727 5.4727 7.7916 7.7916 7.9501 7.9501 8.2666 8.2666 8.2964 8.2964 8.3347 8.3347 8.4060 8.4060 8.7209 8.7209 9.0466 9.0466 9.6797 9.6797 9.7111 9.7111 11.9999 11.9999 12.7240 12.7240 13.5399 13.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196-0.0000 ( 6811 PWs) bands (ev): -82.7857 -82.7857 -82.7851 -82.7851 -48.4728 -48.4728 -48.4726 -48.4726 -46.7741 -46.7741 -46.7740 -46.7740 -46.6998 -46.6998 -46.6996 -46.6996 -10.5992 -10.5992 -10.5865 -10.5865 -8.8432 -8.8432 -8.8205 -8.8205 0.7079 0.7079 0.9296 0.9296 1.4404 1.4404 1.7711 1.7711 1.8354 1.8354 1.9297 1.9297 2.0550 2.0550 2.1143 2.1143 4.3351 4.3351 4.6814 4.6814 4.7629 4.7629 5.8175 5.8175 7.9422 7.9422 8.0132 8.0132 8.1834 8.1834 8.2705 8.2705 8.3448 8.3448 8.4673 8.4673 8.5504 8.5504 8.9118 8.9118 9.7880 9.7880 9.8180 9.8180 11.4978 11.4978 13.0637 13.0637 13.5456 13.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0764 0.0764 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 0.1141 ( 6820 PWs) bands (ev): -82.7857 -82.7857 -82.7855 -82.7855 -48.4728 -48.4728 -48.4727 -48.4727 -46.7741 -46.7741 -46.7740 -46.7740 -46.6998 -46.6998 -46.6998 -46.6998 -10.5961 -10.5961 -10.5897 -10.5897 -8.8375 -8.8375 -8.8261 -8.8261 0.8178 0.8178 0.9614 0.9614 1.3917 1.3917 1.3987 1.3987 1.7999 1.7999 1.9527 1.9527 2.2012 2.2012 2.2503 2.2503 4.5320 4.5320 4.6419 4.6419 4.8870 4.8870 5.4644 5.4644 7.9684 7.9684 8.0139 8.0139 8.1811 8.1811 8.2207 8.2207 8.3315 8.3315 8.4128 8.4128 8.7357 8.7357 8.9042 8.9042 9.6977 9.6977 9.7329 9.7329 12.0277 12.0277 12.9521 12.9521 13.6004 13.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1264 0.1264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8779 ev ! total energy = -668.52056483 Ry Harris-Foulkes estimate = -668.52056483 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -452.74361064 Ry hartree contribution = 252.89259390 Ry xc contribution = -89.83087565 Ry ewald contribution = -378.83817692 Ry smearing contrib. (-TS) = -0.00049552 Ry convergence has been achieved in 10 iterations Writing output data file CoCN2.save init_run : 1.70s CPU 2.04s WALL ( 1 calls) electrons : 46.91s CPU 50.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.67s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.04s CPU 43.39s WALL ( 10 calls) sum_band : 5.53s CPU 5.62s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.28s CPU 0.28s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 588 calls) cegterg : 39.45s CPU 40.88s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.18s WALL ( 280 calls) addusdens : 0.03s CPU 0.06s WALL ( 10 calls) Called by *egterg: h_psi : 26.22s CPU 26.65s WALL ( 1015 calls) s_psi : 1.12s CPU 1.17s WALL ( 1015 calls) g_psi : 0.07s CPU 0.08s WALL ( 707 calls) cdiaghg : 8.34s CPU 8.27s WALL ( 987 calls) cegterg:over : 2.07s CPU 1.92s WALL ( 707 calls) cegterg:upda : 1.21s CPU 1.41s WALL ( 707 calls) cegterg:last : 0.51s CPU 0.58s WALL ( 280 calls) cdiaghg:chol : 0.46s CPU 0.49s WALL ( 987 calls) cdiaghg:inve : 0.26s CPU 0.30s WALL ( 987 calls) cdiaghg:para : 0.46s CPU 0.56s WALL ( 1974 calls) Called by h_psi: h_psi:vloc : 22.33s CPU 22.80s WALL ( 1015 calls) h_psi:vnl : 3.79s CPU 3.75s WALL ( 1015 calls) add_vuspsi : 1.67s CPU 1.80s WALL ( 1015 calls) General routines calbec : 2.81s CPU 2.63s WALL ( 1295 calls) fft : 0.09s CPU 0.08s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 24.91s CPU 25.70s WALL ( 260892 calls) interpolate : 0.05s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 8.80s CPU 9.23s WALL ( 261301 calls) PWSCF : 51.83s CPU 57.86s WALL This run was terminated on: 16:42:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=