Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55:48 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 21 20 5 1977 1906 283 Max 22 21 6 1995 1937 306 Sum 757 745 211 71565 69331 10725 bravais-lattice index = 14 lattice parameter (alat) = 5.8185 a.u. unit-cell volume = 716.3826 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 5.818466 celldm(2)= 1.000000 celldm(3)= 4.199415 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 4.199415 ) 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 0.238128 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 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 Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 ) ( -2.0997077 ) 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 0.0793761), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0793761), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0793761), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0793761), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0793761), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0793761), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0793761), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0793761), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0793761), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0793761), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0793761), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0793761), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0793761), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0793761), 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: 71565 G-vectors FFT dimensions: ( 36, 36, 144) Smooth grid: 69331 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 498, 76) NL pseudopotentials 0.73 Mb ( 249, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1993) G-vector shells 0.01 Mb ( 1007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.31 Mb ( 498, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.55077, renormalised to 64.00000 Starting wfc are 32 randomized atomic wfcs + 44 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 39.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 total cpu time spent up to now is 19.6 secs total energy = -508.58556799 Ry Harris-Foulkes estimate = -510.94919280 Ry estimated scf accuracy < 2.90642048 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 5.2 total cpu time spent up to now is 29.9 secs total energy = -507.92354192 Ry Harris-Foulkes estimate = -513.11611237 Ry estimated scf accuracy < 14.81371931 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 3.9 total cpu time spent up to now is 37.7 secs total energy = -510.22610742 Ry Harris-Foulkes estimate = -510.66073142 Ry estimated scf accuracy < 1.52754730 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.6 total cpu time spent up to now is 43.4 secs total energy = -510.40837307 Ry Harris-Foulkes estimate = -510.41407684 Ry estimated scf accuracy < 0.02720103 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 7.4 total cpu time spent up to now is 54.7 secs total energy = -510.42022030 Ry Harris-Foulkes estimate = -510.42484971 Ry estimated scf accuracy < 0.00953899 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 4.1 total cpu time spent up to now is 63.5 secs total energy = -510.42180349 Ry Harris-Foulkes estimate = -510.42597368 Ry estimated scf accuracy < 0.01379979 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 2.9 total cpu time spent up to now is 69.5 secs total energy = -510.42213132 Ry Harris-Foulkes estimate = -510.42289310 Ry estimated scf accuracy < 0.00157148 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 3.5 total cpu time spent up to now is 76.9 secs total energy = -510.42264282 Ry Harris-Foulkes estimate = -510.42272835 Ry estimated scf accuracy < 0.00026220 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.8 total cpu time spent up to now is 83.3 secs total energy = -510.42266326 Ry Harris-Foulkes estimate = -510.42267225 Ry estimated scf accuracy < 0.00001650 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 4.1 total cpu time spent up to now is 92.1 secs total energy = -510.42267200 Ry Harris-Foulkes estimate = -510.42267849 Ry estimated scf accuracy < 0.00001772 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.3 secs total energy = -510.42267408 Ry Harris-Foulkes estimate = -510.42267427 Ry estimated scf accuracy < 0.00000052 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-10, avg # of iterations = 4.1 total cpu time spent up to now is 105.9 secs total energy = -510.42267431 Ry Harris-Foulkes estimate = -510.42267431 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 3.3 total cpu time spent up to now is 111.9 secs total energy = -510.42267430 Ry Harris-Foulkes estimate = -510.42267431 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 118.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8667 PWs) bands (ev): -43.6633 -43.6633 -43.6631 -43.6631 -43.5769 -43.5769 -43.5767 -43.5767 -20.4207 -20.4207 -20.4164 -20.4164 -20.1660 -20.1660 -20.1635 -20.1635 -19.7666 -19.7666 -19.7644 -19.7644 -19.5341 -19.5341 -19.5338 -19.5338 -19.5317 -19.5317 -19.5272 -19.5272 -19.4701 -19.4701 -19.4699 -19.4699 1.0506 1.0506 1.6542 1.6542 1.9480 1.9480 2.8752 2.8752 7.0887 7.0887 8.2512 8.2512 9.8164 9.8164 10.2925 10.2925 10.2943 10.2943 10.3177 10.3177 10.3206 10.3206 11.1173 11.1173 13.4288 13.4288 13.6042 13.6042 13.6221 13.6221 13.6471 13.6471 13.6667 13.6667 13.7759 13.7759 14.4552 14.4552 14.4718 14.4718 14.6727 14.6727 14.6765 14.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0794 ( 8656 PWs) bands (ev): -43.6632 -43.6632 -43.6632 -43.6632 -43.5768 -43.5768 -43.5767 -43.5767 -20.4197 -20.4197 -20.4175 -20.4175 -20.1654 -20.1654 -20.1641 -20.1641 -19.7661 -19.7661 -19.7650 -19.7650 -19.5341 -19.5341 -19.5339 -19.5339 -19.5306 -19.5306 -19.5283 -19.5283 -19.4701 -19.4701 -19.4699 -19.4699 1.1373 1.1373 1.3835 1.3835 2.2914 2.2914 2.6983 2.6983 7.3265 7.3265 7.8763 7.8763 10.2160 10.2160 10.2988 10.2988 10.3008 10.3008 10.3113 10.3113 10.3140 10.3140 10.8321 10.8321 13.5362 13.5362 13.6148 13.6148 13.6320 13.6320 13.6362 13.6362 13.6562 13.6562 13.7076 13.7076 14.5054 14.5054 14.5193 14.5193 14.6137 14.6137 14.6213 14.6213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 8679 PWs) bands (ev): -43.6571 -43.6571 -43.6569 -43.6569 -43.5744 -43.5744 -43.5742 -43.5742 -20.4193 -20.4193 -20.4153 -20.4153 -20.1828 -20.1828 -20.1804 -20.1804 -19.7748 -19.7748 -19.7726 -19.7726 -19.5715 -19.5715 -19.5696 -19.5696 -19.5248 -19.5248 -19.5223 -19.5223 -19.4878 -19.4878 -19.4875 -19.4875 1.2423 1.2423 1.7869 1.7869 2.1432 2.1432 2.9723 2.9723 7.3158 7.3158 8.4421 8.4421 9.3989 9.3989 10.0657 10.0657 10.3306 10.3306 10.3535 10.3535 10.6231 10.6231 11.1214 11.1214 13.2952 13.2952 13.3581 13.3581 13.3809 13.3809 13.7096 13.7096 13.7771 13.7771 13.8167 13.8167 14.0424 14.0424 14.3795 14.3795 14.5464 14.5464 14.6410 14.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1953 0.1953 0.0024 0.0024 0.0004 0.0004 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 0.1155 0.0794 ( 8680 PWs) bands (ev): -43.6571 -43.6571 -43.6570 -43.6570 -43.5744 -43.5744 -43.5743 -43.5743 -20.4183 -20.4183 -20.4163 -20.4163 -20.1822 -20.1822 -20.1810 -20.1810 -19.7743 -19.7743 -19.7732 -19.7732 -19.5710 -19.5710 -19.5701 -19.5701 -19.5242 -19.5242 -19.5230 -19.5230 -19.4877 -19.4877 -19.4876 -19.4876 1.3243 1.3243 1.5539 1.5539 2.4410 2.4410 2.8121 2.8121 7.5340 7.5340 8.0538 8.0538 9.7085 9.7085 9.9947 9.9947 10.3363 10.3363 10.3477 10.3477 10.7068 10.7068 10.9587 10.9587 13.3151 13.3151 13.3563 13.3563 13.4608 13.4608 13.6641 13.6641 13.7262 13.7262 13.7584 13.7584 14.2084 14.2084 14.4348 14.4348 14.4446 14.4446 14.5712 14.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0532 0.0532 0.0027 0.0027 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 0.2309-0.0000 ( 8662 PWs) bands (ev): -43.6404 -43.6404 -43.6403 -43.6403 -43.5684 -43.5684 -43.5683 -43.5683 -20.4185 -20.4185 -20.4154 -20.4154 -20.2312 -20.2312 -20.2292 -20.2292 -19.7943 -19.7943 -19.7920 -19.7920 -19.6319 -19.6319 -19.6300 -19.6300 -19.5612 -19.5612 -19.5603 -19.5603 -19.5101 -19.5101 -19.5088 -19.5088 1.7691 1.7691 2.1343 2.1343 2.7194 2.7194 3.2681 3.2681 7.9182 7.9182 8.8942 8.8942 8.9388 8.9388 9.5648 9.5648 10.3913 10.3913 10.4107 10.4107 10.7612 10.7612 11.2256 11.2256 12.4632 12.4632 12.7147 12.7147 13.0080 13.0080 13.0819 13.0819 13.8500 13.8500 13.9905 13.9905 14.0673 14.0673 14.4655 14.4655 14.5052 14.5052 14.7886 14.7886 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 k = 0.0000 0.2309 0.0794 ( 8662 PWs) bands (ev): -43.6404 -43.6404 -43.6403 -43.6403 -43.5684 -43.5684 -43.5683 -43.5683 -20.4177 -20.4177 -20.4162 -20.4162 -20.2307 -20.2307 -20.2297 -20.2297 -19.7937 -19.7937 -19.7926 -19.7926 -19.6314 -19.6314 -19.6305 -19.6305 -19.5609 -19.5609 -19.5605 -19.5605 -19.5098 -19.5098 -19.5091 -19.5091 1.8337 1.8337 2.0027 2.0027 2.8942 2.8942 3.1548 3.1548 8.0727 8.0727 8.4595 8.4595 9.2870 9.2870 9.4984 9.4984 10.3961 10.3961 10.4058 10.4058 10.8722 10.8722 11.1039 11.1039 12.5138 12.5138 12.6344 12.6344 13.0451 13.0451 13.0873 13.0873 13.8952 13.8952 14.0001 14.0001 14.0863 14.0863 14.3180 14.3180 14.5780 14.5780 14.7137 14.7138 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 k = 0.0000 0.3464-0.0000 ( 8648 PWs) bands (ev): -43.6184 -43.6184 -43.6182 -43.6182 -43.5624 -43.5624 -43.5623 -43.5623 -20.4234 -20.4234 -20.4212 -20.4212 -20.3012 -20.3012 -20.2998 -20.2998 -19.8119 -19.8119 -19.8096 -19.8096 -19.6972 -19.6972 -19.6953 -19.6953 -19.6148 -19.6148 -19.6137 -19.6137 -19.5258 -19.5258 -19.5241 -19.5241 2.4244 2.4244 2.5576 2.5576 3.6347 3.6347 3.8579 3.8579 8.2233 8.2233 8.9694 8.9694 9.1127 9.1127 9.5765 9.5765 10.3898 10.3898 10.4164 10.4164 10.7054 10.7054 11.2382 11.2382 11.2692 11.2692 11.4708 11.4708 12.1114 12.1114 12.2296 12.2296 14.0210 14.0210 14.3510 14.3510 14.4728 14.4728 14.5645 14.5645 14.9424 14.9425 15.2692 15.2693 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 k = 0.0000 0.3464 0.0794 ( 8650 PWs) bands (ev): -43.6183 -43.6183 -43.6183 -43.6183 -43.5624 -43.5624 -43.5623 -43.5623 -20.4229 -20.4229 -20.4218 -20.4218 -20.3009 -20.3009 -20.3001 -20.3001 -19.8113 -19.8113 -19.8102 -19.8102 -19.6967 -19.6967 -19.6958 -19.6958 -19.6145 -19.6145 -19.6140 -19.6140 -19.5254 -19.5254 -19.5246 -19.5246 2.4541 2.4541 2.5202 2.5202 3.6938 3.6938 3.8048 3.8048 8.3421 8.3421 8.6503 8.6503 9.3603 9.3603 9.5270 9.5270 10.3964 10.3964 10.4097 10.4097 10.8187 10.8187 11.0707 11.0707 11.3381 11.3381 11.4464 11.4464 12.1436 12.1436 12.2067 12.2067 14.1011 14.1011 14.3063 14.3063 14.3710 14.3710 14.4694 14.4694 15.0764 15.0764 15.2182 15.2182 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 k = 0.0000 0.4619-0.0000 ( 8652 PWs) bands (ev): -43.5981 -43.5981 -43.5980 -43.5980 -43.5599 -43.5599 -43.5598 -43.5598 -20.4288 -20.4288 -20.4273 -20.4273 -20.3699 -20.3699 -20.3687 -20.3687 -19.8171 -19.8171 -19.8151 -19.8151 -19.7500 -19.7500 -19.7482 -19.7482 -19.6498 -19.6498 -19.6484 -19.6484 -19.5397 -19.5397 -19.5381 -19.5381 2.8540 2.8540 2.8868 2.8868 4.7761 4.7761 4.9123 4.9123 8.0872 8.0872 8.2947 8.2947 9.5343 9.5343 9.6755 9.6755 9.8723 9.8723 10.2049 10.2049 10.3335 10.3335 10.3754 10.3754 10.7478 10.7478 11.1612 11.1612 11.6587 11.6587 11.7513 11.7513 14.2512 14.2512 14.6397 14.6397 14.9399 14.9399 14.9900 14.9901 15.1262 15.1262 15.4402 15.4403 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 k = 0.0000 0.4619 0.0794 ( 8657 PWs) bands (ev): -43.5981 -43.5981 -43.5980 -43.5980 -43.5599 -43.5599 -43.5598 -43.5598 -20.4284 -20.4284 -20.4276 -20.4276 -20.3696 -20.3696 -20.3690 -20.3690 -19.8166 -19.8166 -19.8156 -19.8156 -19.7495 -19.7495 -19.7486 -19.7486 -19.6495 -19.6495 -19.6488 -19.6488 -19.5393 -19.5393 -19.5385 -19.5385 2.8620 2.8620 2.8784 2.8784 4.8092 4.8092 4.8773 4.8773 8.1414 8.1414 8.2452 8.2452 9.5599 9.5599 9.6262 9.6262 9.9444 9.9444 10.0958 10.0958 10.3438 10.3438 10.3647 10.3647 10.8871 10.8871 11.0847 11.0847 11.6759 11.6759 11.7233 11.7233 14.3607 14.3607 14.6538 14.6538 14.7029 14.7029 14.8505 14.8505 15.4146 15.4149 15.5533 15.5534 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 k = 0.0000-0.5774 0.0000 ( 8642 PWs) bands (ev): -43.5890 -43.5890 -43.5888 -43.5888 -43.5604 -43.5604 -43.5602 -43.5602 -20.4224 -20.4224 -20.4209 -20.4209 -20.4076 -20.4076 -20.4067 -20.4067 -19.8143 -19.8143 -19.8126 -19.8126 -19.7728 -19.7728 -19.7710 -19.7710 -19.6610 -19.6610 -19.6594 -19.6594 -19.5456 -19.5456 -19.5440 -19.5440 2.9809 2.9809 3.0070 3.0070 5.6389 5.6389 5.7245 5.7245 7.5007 7.5007 8.0462 8.0462 8.4535 8.4535 9.3083 9.3083 10.0708 10.0708 10.2133 10.2133 10.3016 10.3016 10.3511 10.3511 10.9685 10.9685 11.1179 11.1179 11.4825 11.4825 11.6083 11.6083 14.3233 14.3233 14.7332 14.7332 15.1833 15.1833 15.2401 15.2401 15.2981 15.2982 15.6560 15.6560 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 k = 0.0000-0.5774 0.0794 ( 8666 PWs) bands (ev): -43.5889 -43.5889 -43.5889 -43.5889 -43.5603 -43.5603 -43.5602 -43.5602 -20.4220 -20.4220 -20.4213 -20.4213 -20.4074 -20.4074 -20.4069 -20.4069 -19.8139 -19.8139 -19.8130 -19.8130 -19.7724 -19.7724 -19.7715 -19.7715 -19.6606 -19.6606 -19.6598 -19.6598 -19.5452 -19.5452 -19.5444 -19.5444 2.9873 2.9873 3.0003 3.0003 5.6607 5.6607 5.7035 5.7035 7.5788 7.5788 7.8073 7.8073 8.7728 8.7728 9.1586 9.1586 10.0900 10.0900 10.1559 10.1559 10.3137 10.3137 10.3384 10.3384 11.0087 11.0087 11.0802 11.0802 11.5216 11.5216 11.5835 11.5835 14.4528 14.4528 14.8066 14.8066 14.8613 14.8613 15.0867 15.0867 15.5587 15.5588 15.6400 15.6400 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 k = 0.1000 0.1732-0.0000 ( 8659 PWs) bands (ev): -43.6457 -43.6457 -43.6455 -43.6455 -43.5702 -43.5702 -43.5700 -43.5700 -20.4182 -20.4182 -20.4148 -20.4148 -20.2152 -20.2152 -20.2131 -20.2131 -19.7885 -19.7885 -19.7863 -19.7863 -19.6155 -19.6155 -19.6136 -19.6136 -19.5443 -19.5443 -19.5432 -19.5432 -19.5082 -19.5082 -19.5071 -19.5071 1.6029 1.6029 2.0272 2.0272 2.5295 2.5295 3.1672 3.1672 7.7429 7.7429 8.7910 8.7910 9.0069 9.0069 9.7224 9.7224 10.3030 10.3030 10.3540 10.3540 10.8512 10.8512 11.2008 11.2008 12.7357 12.7357 12.9519 12.9519 13.1798 13.1798 13.5141 13.5141 13.6868 13.6868 13.7447 13.7447 14.0757 14.0757 14.3224 14.3224 14.5969 14.5969 14.6447 14.6447 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 0.9991 0.9991 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 0.0794 ( 8671 PWs) bands (ev): -43.6456 -43.6456 -43.6455 -43.6455 -43.5702 -43.5702 -43.5701 -43.5701 -20.4174 -20.4174 -20.4157 -20.4157 -20.2147 -20.2147 -20.2136 -20.2136 -19.7880 -19.7880 -19.7868 -19.7868 -19.6150 -19.6150 -19.6140 -19.6140 -19.5441 -19.5441 -19.5434 -19.5434 -19.5080 -19.5080 -19.5073 -19.5073 1.6739 1.6739 1.8648 1.8648 2.7416 2.7416 3.0390 3.0390 7.9178 7.9178 8.3542 8.3542 9.3694 9.3694 9.6394 9.6394 10.3134 10.3134 10.3388 10.3388 10.9294 10.9294 11.1036 11.1036 12.7769 12.7769 12.8788 12.8788 13.2849 13.2849 13.5035 13.5035 13.5995 13.5995 13.7290 13.7290 14.2310 14.2310 14.3596 14.3596 14.5131 14.5131 14.5252 14.5252 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 0.3405 0.3405 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 0.2887-0.0000 ( 8656 PWs) bands (ev): -43.6263 -43.6263 -43.6261 -43.6261 -43.5643 -43.5643 -43.5641 -43.5641 -20.4205 -20.4205 -20.4179 -20.4179 -20.2735 -20.2735 -20.2719 -20.2719 -19.8067 -19.8067 -19.8044 -19.8044 -19.6769 -19.6769 -19.6752 -19.6752 -19.5924 -19.5924 -19.5916 -19.5916 -19.5267 -19.5267 -19.5249 -19.5249 2.2047 2.2047 2.4131 2.4131 3.2816 3.2816 3.5963 3.5963 8.3721 8.3721 8.7560 8.7560 9.2234 9.2234 9.3827 9.3827 10.1843 10.1843 10.3234 10.3234 10.9253 10.9253 11.3192 11.3192 11.8216 11.8216 12.3528 12.3528 12.4722 12.4722 12.6912 12.6912 13.6056 13.6056 13.6173 13.6173 14.3425 14.3425 14.6550 14.6550 14.7386 14.7386 14.8427 14.8427 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 k = 0.1000 0.2887 0.0794 ( 8652 PWs) bands (ev): -43.6262 -43.6262 -43.6261 -43.6261 -43.5642 -43.5642 -43.5641 -43.5641 -20.4198 -20.4198 -20.4186 -20.4186 -20.2731 -20.2731 -20.2723 -20.2723 -19.8061 -19.8061 -19.8049 -19.8049 -19.6765 -19.6765 -19.6756 -19.6756 -19.5923 -19.5923 -19.5917 -19.5917 -19.5263 -19.5263 -19.5253 -19.5253 2.2479 2.2479 2.3499 2.3499 3.3705 3.3705 3.5256 3.5256 8.4524 8.4524 8.6372 8.6372 9.2883 9.2883 9.3611 9.3611 10.2078 10.2078 10.2743 10.2743 11.0305 11.0305 11.2230 11.2230 11.9006 11.9006 12.1150 12.1150 12.6628 12.6628 12.7350 12.7350 13.5127 13.5127 13.5931 13.5931 14.3740 14.3740 14.5762 14.5762 14.8793 14.8793 14.9465 14.9465 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 k = 0.1000 0.4041-0.0000 ( 8652 PWs) bands (ev): -43.6048 -43.6048 -43.6046 -43.6046 -43.5603 -43.5603 -43.5601 -43.5601 -20.4262 -20.4262 -20.4245 -20.4245 -20.3410 -20.3410 -20.3397 -20.3397 -19.8190 -19.8190 -19.8169 -19.8169 -19.7322 -19.7322 -19.7306 -19.7306 -19.6383 -19.6383 -19.6371 -19.6371 -19.5439 -19.5439 -19.5421 -19.5421 2.7395 2.7395 2.7879 2.7879 4.3236 4.3236 4.4401 4.4401 8.2738 8.2738 8.7488 8.7488 9.5130 9.5130 9.7792 9.7792 10.1052 10.1052 10.2393 10.2393 10.5545 10.5545 10.6307 10.6307 10.8809 10.8809 11.2060 11.2060 11.9543 11.9543 12.1585 12.1585 13.5826 13.5826 13.9010 13.9010 14.3167 14.3167 14.7313 14.7313 15.0960 15.0960 15.1516 15.1516 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 k = 0.1000 0.4041 0.0794 ( 8641 PWs) bands (ev): -43.6048 -43.6048 -43.6047 -43.6047 -43.5603 -43.5603 -43.5602 -43.5602 -20.4258 -20.4258 -20.4249 -20.4249 -20.3406 -20.3406 -20.3400 -20.3400 -19.8185 -19.8185 -19.8173 -19.8173 -19.7319 -19.7319 -19.7309 -19.7309 -19.6381 -19.6381 -19.6373 -19.6373 -19.5435 -19.5435 -19.5425 -19.5425 2.7512 2.7512 2.7753 2.7753 4.3525 4.3525 4.4108 4.4108 8.3684 8.3684 8.5953 8.5953 9.6383 9.6383 9.7601 9.7601 10.1097 10.1097 10.1806 10.1806 10.5478 10.5478 10.5733 10.5733 11.0128 11.0128 11.1704 11.1704 11.9767 11.9767 12.0819 12.0819 13.6800 13.6800 13.8152 13.8152 14.4608 14.4608 14.7398 14.7398 14.8634 14.8634 15.1512 15.1512 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 k = 0.1000 0.5196-0.0000 ( 8676 PWs) bands (ev): -43.5890 -43.5890 -43.5889 -43.5889 -43.5603 -43.5603 -43.5602 -43.5602 -20.4248 -20.4248 -20.4235 -20.4235 -20.3938 -20.3938 -20.3928 -20.3928 -19.8235 -19.8235 -19.8217 -19.8217 -19.7646 -19.7646 -19.7631 -19.7631 -19.6624 -19.6624 -19.6609 -19.6609 -19.5559 -19.5559 -19.5542 -19.5542 2.9885 2.9885 3.0083 3.0083 5.4739 5.4739 5.5567 5.5567 7.9294 7.9294 8.1894 8.1894 8.8838 8.8838 9.4349 9.4349 10.0433 10.0433 10.0891 10.0891 10.1623 10.1623 10.2599 10.2599 10.9533 10.9533 11.1208 11.1208 11.5987 11.5987 11.9189 11.9189 13.5234 13.5234 14.4652 14.4652 14.5077 14.5077 14.8806 14.8806 15.1976 15.1976 15.4886 15.4886 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 k = 0.1000 0.5196 0.0794 ( 8650 PWs) bands (ev): -43.5890 -43.5890 -43.5889 -43.5889 -43.5603 -43.5603 -43.5602 -43.5602 -20.4245 -20.4245 -20.4238 -20.4238 -20.3935 -20.3935 -20.3930 -20.3930 -19.8233 -19.8233 -19.8219 -19.8219 -19.7644 -19.7644 -19.7633 -19.7633 -19.6621 -19.6621 -19.6612 -19.6612 -19.5555 -19.5555 -19.5546 -19.5546 2.9934 2.9934 3.0033 3.0033 5.4944 5.4944 5.5359 5.5359 7.9735 7.9735 8.0946 8.0946 9.0524 9.0524 9.3200 9.3200 10.0643 10.0643 10.0906 10.0906 10.1641 10.1641 10.2076 10.2076 11.0013 11.0013 11.0826 11.0826 11.6731 11.6731 11.8322 11.8322 13.7064 13.7064 14.1220 14.1220 14.6845 14.6845 14.7654 14.7654 15.2185 15.2185 15.3884 15.3884 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 k = 0.2000 0.3464-0.0000 ( 8628 PWs) bands (ev): -43.6072 -43.6072 -43.6071 -43.6071 -43.5606 -43.5606 -43.5604 -43.5604 -20.4240 -20.4240 -20.4222 -20.4221 -20.3275 -20.3275 -20.3262 -20.3262 -19.8201 -19.8201 -19.8180 -19.8180 -19.7258 -19.7258 -19.7244 -19.7244 -19.6306 -19.6306 -19.6295 -19.6295 -19.5522 -19.5522 -19.5501 -19.5501 2.6928 2.6928 2.7500 2.7500 4.1830 4.1830 4.2637 4.2637 8.5362 8.5362 8.9875 8.9875 9.1517 9.1517 9.7508 9.7508 9.9609 9.9609 10.1247 10.1247 10.9912 10.9912 11.0655 11.0655 11.1991 11.1991 11.3058 11.3058 12.2403 12.2403 12.8439 12.8439 12.8979 12.8979 13.0281 13.0281 13.6189 13.6189 14.6330 14.6330 14.9559 14.9560 15.1129 15.1129 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 k = 0.2000 0.3464 0.0794 ( 8660 PWs) bands (ev): -43.6072 -43.6072 -43.6071 -43.6071 -43.5605 -43.5605 -43.5604 -43.5604 -20.4235 -20.4235 -20.4226 -20.4226 -20.3271 -20.3271 -20.3265 -20.3265 -19.8197 -19.8197 -19.8184 -19.8184 -19.7255 -19.7255 -19.7246 -19.7246 -19.6306 -19.6306 -19.6296 -19.6296 -19.5518 -19.5518 -19.5505 -19.5505 2.7066 2.7066 2.7351 2.7351 4.2037 4.2037 4.2441 4.2441 8.5953 8.5953 8.7706 8.7706 9.4308 9.4308 9.6943 9.6943 9.9614 9.9614 10.0249 10.0249 10.9706 10.9706 11.0678 11.0678 11.2277 11.2277 11.3617 11.3617 12.2868 12.2868 12.5679 12.5679 12.9456 12.9456 13.0636 13.0636 13.9687 13.9687 14.5856 14.5856 14.7180 14.7180 14.9426 14.9426 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 k = 0.2000 0.4619-0.0000 ( 8643 PWs) bands (ev): -43.5891 -43.5891 -43.5889 -43.5889 -43.5603 -43.5603 -43.5601 -43.5601 -20.4240 -20.4240 -20.4226 -20.4226 -20.3757 -20.3757 -20.3747 -20.3747 -19.8374 -19.8374 -19.8356 -19.8356 -19.7515 -19.7515 -19.7505 -19.7505 -19.6646 -19.6646 -19.6629 -19.6629 -19.5743 -19.5743 -19.5723 -19.5723 3.0011 3.0011 3.0104 3.0104 5.2892 5.2892 5.3287 5.3287 8.5272 8.5272 8.6302 8.6302 9.5625 9.5625 9.5926 9.5926 9.7843 9.7843 10.0318 10.0318 10.0411 10.0411 10.4754 10.4754 11.0039 11.0039 11.0919 11.0919 11.5499 11.5499 12.2295 12.2295 12.5323 12.5323 13.5464 13.5464 13.6772 13.6772 14.8470 14.8470 15.0161 15.0161 15.0283 15.0283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0794 ( 8654 PWs) bands (ev): -43.5890 -43.5890 -43.5890 -43.5890 -43.5602 -43.5602 -43.5602 -43.5602 -20.4236 -20.4236 -20.4230 -20.4230 -20.3755 -20.3755 -20.3749 -20.3749 -19.8373 -19.8373 -19.8358 -19.8358 -19.7514 -19.7514 -19.7505 -19.7505 -19.6645 -19.6645 -19.6630 -19.6630 -19.5740 -19.5740 -19.5726 -19.5726 3.0034 3.0034 3.0081 3.0081 5.2989 5.2989 5.3188 5.3188 8.5499 8.5499 8.6011 8.6011 9.5768 9.5768 9.6228 9.6228 9.7830 9.7830 9.8906 9.8906 10.2123 10.2123 10.3860 10.3860 11.0415 11.0415 11.0916 11.0916 11.6309 11.6309 11.9059 11.9059 12.9311 12.9311 13.3576 13.3576 13.8422 13.8422 14.2776 14.2776 15.0314 15.0314 15.1018 15.1018 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 8668 PWs) bands (ev): -43.5800 -43.5800 -43.5799 -43.5799 -43.5623 -43.5623 -43.5621 -43.5621 -20.4173 -20.4173 -20.4162 -20.4162 -20.4011 -20.4011 -20.4001 -20.4001 -19.8474 -19.8474 -19.8458 -19.8458 -19.7567 -19.7567 -19.7560 -19.7560 -19.6775 -19.6775 -19.6755 -19.6755 -19.5834 -19.5834 -19.5815 -19.5815 3.0982 3.0982 3.1056 3.1056 6.0655 6.0655 6.0736 6.0736 8.0917 8.0917 8.5319 8.5319 8.8603 8.8603 9.4323 9.4323 9.6257 9.6257 9.8639 9.8639 10.1454 10.1454 10.3722 10.3722 11.0432 11.0432 11.1059 11.1059 11.2795 11.2795 12.0701 12.0701 12.3488 12.3488 13.7513 13.7513 14.1745 14.1745 14.6698 14.6698 14.8364 14.8364 15.2023 15.2023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0794 ( 8667 PWs) bands (ev): -43.5800 -43.5800 -43.5799 -43.5799 -43.5623 -43.5623 -43.5622 -43.5622 -20.4171 -20.4171 -20.4165 -20.4165 -20.4009 -20.4009 -20.4003 -20.4003 -19.8473 -19.8473 -19.8459 -19.8459 -19.7566 -19.7566 -19.7560 -19.7560 -19.6774 -19.6774 -19.6757 -19.6757 -19.5831 -19.5831 -19.5818 -19.5818 3.1000 3.1000 3.1038 3.1038 6.0670 6.0670 6.0723 6.0723 8.1602 8.1602 8.3504 8.3504 9.0697 9.0697 9.3184 9.3184 9.6988 9.6988 9.8077 9.8077 10.1971 10.1971 10.3074 10.3074 11.0443 11.0443 11.0664 11.0664 11.4277 11.4277 11.7385 11.7385 12.8100 12.8100 13.4250 13.4250 14.1843 14.1843 14.3741 14.3741 15.1973 15.1973 15.2545 15.2545 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 0.0000 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 ( 8662 PWs) bands (ev): -43.5753 -43.5753 -43.5751 -43.5751 -43.5643 -43.5643 -43.5642 -43.5642 -20.4159 -20.4159 -20.4149 -20.4149 -20.3981 -20.3981 -20.3970 -20.3970 -19.8612 -19.8612 -19.8596 -19.8596 -19.7468 -19.7468 -19.7465 -19.7465 -19.6869 -19.6869 -19.6841 -19.6841 -19.5976 -19.5976 -19.5955 -19.5955 3.1413 3.1413 3.1426 3.1426 6.2111 6.2111 6.2327 6.2327 8.6454 8.6454 8.8584 8.8584 9.0930 9.0930 9.2838 9.2838 9.5334 9.5334 9.7331 9.7331 10.1762 10.1762 10.4042 10.4042 10.6984 10.6984 11.0512 11.0512 11.0893 11.0893 11.1239 11.1239 12.6243 12.6243 13.7706 13.7706 13.9216 13.9216 14.4424 14.4424 14.7338 14.7339 15.0109 15.0112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0794 ( 8650 PWs) bands (ev): -43.5753 -43.5753 -43.5752 -43.5752 -43.5643 -43.5643 -43.5642 -43.5642 -20.4157 -20.4157 -20.4151 -20.4151 -20.3979 -20.3979 -20.3972 -20.3972 -19.8611 -19.8611 -19.8597 -19.8597 -19.7467 -19.7467 -19.7465 -19.7465 -19.6869 -19.6869 -19.6842 -19.6842 -19.5974 -19.5974 -19.5957 -19.5957 3.1416 3.1416 3.1423 3.1423 6.2161 6.2161 6.2276 6.2276 8.6828 8.6828 8.7810 8.7810 9.1727 9.1727 9.2615 9.2615 9.5537 9.5537 9.6422 9.6422 10.3036 10.3036 10.3950 10.3950 10.7185 10.7185 10.9234 10.9234 11.0868 11.0868 11.1078 11.1078 12.9179 12.9179 13.5160 13.5160 13.8489 13.8489 14.1059 14.1059 15.1337 15.1337 15.2086 15.2086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2759 ev ! total energy = -510.42267430 Ry Harris-Foulkes estimate = -510.42267430 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -246.96140262 Ry hartree contribution = 148.96376447 Ry xc contribution = -80.23307030 Ry ewald contribution = -332.19187279 Ry smearing contrib. (-TS) = -0.00009306 Ry convergence has been achieved in 14 iterations Writing output data file Ti2GeC.save init_run : 1.88s CPU 2.33s WALL ( 1 calls) electrons : 112.35s CPU 114.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.78s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 101.28s CPU 103.44s WALL ( 14 calls) sum_band : 10.29s CPU 10.40s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.02s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.05s WALL ( 15 calls) newd : 0.64s CPU 0.65s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.41s WALL ( 812 calls) cegterg : 95.92s CPU 96.98s WALL ( 392 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.24s WALL ( 392 calls) addusdens : 0.12s CPU 0.12s WALL ( 14 calls) Called by *egterg: h_psi : 55.76s CPU 56.48s WALL ( 2092 calls) s_psi : 2.91s CPU 2.92s WALL ( 2092 calls) g_psi : 0.20s CPU 0.18s WALL ( 1672 calls) cdiaghg : 23.57s CPU 23.89s WALL ( 2064 calls) cegterg:over : 5.13s CPU 5.16s WALL ( 1672 calls) cegterg:upda : 4.66s CPU 4.69s WALL ( 1672 calls) cegterg:last : 1.61s CPU 1.61s WALL ( 420 calls) cdiaghg:chol : 1.36s CPU 1.41s WALL ( 2064 calls) cdiaghg:inve : 1.04s CPU 0.96s WALL ( 2064 calls) cdiaghg:para : 1.60s CPU 1.74s WALL ( 4128 calls) Called by h_psi: h_psi:vloc : 46.12s CPU 46.84s WALL ( 2092 calls) h_psi:vnl : 9.30s CPU 9.35s WALL ( 2092 calls) add_vuspsi : 4.75s CPU 4.78s WALL ( 2092 calls) General routines calbec : 5.96s CPU 6.03s WALL ( 2484 calls) fft : 0.12s CPU 0.12s WALL ( 449 calls) ffts : 0.04s CPU 0.03s WALL ( 116 calls) fftw : 51.00s CPU 51.63s WALL ( 426780 calls) interpolate : 0.06s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 17.89s CPU 17.87s WALL ( 427345 calls) PWSCF : 1m57.99s CPU 2m 3.05s WALL This run was terminated on: 16:57:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=