Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:47:22 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 11 3 5009 795 127 Max 38 12 4 5032 827 150 Sum 1345 397 121 180561 29113 4921 bravais-lattice index = 14 lattice parameter (alat) = 5.5021 a.u. unit-cell volume = 651.0074 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 5.502126 celldm(2)= 1.000000 celldm(3)= 4.512983 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 4.512983 ) 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 0.221583 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) V 13.00 50.94150 V( 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 ) ( 2.2564913 ) 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 0.0738610), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0738610), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0738610), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0738610), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0738610), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0738610), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0738610), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0738610), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0738610), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0738610), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0738610), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0738610), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0738610), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0738610), 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: 180561 G-vectors FFT dimensions: ( 45, 45, 216) Smooth grid: 29113 G-vectors FFT dimensions: ( 25, 25, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 234, 80) NL pseudopotentials 0.41 Mb ( 117, 232) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.04 Mb ( 5032) G-vector shells 0.02 Mb ( 2230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 234, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.57 Mb ( 232, 2, 80) Arrays for rho mixing 1.48 Mb ( 12150, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.99175, renormalised to 66.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -616.00035219 Ry Harris-Foulkes estimate = -617.79551240 Ry estimated scf accuracy < 2.19233833 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 4.3 total cpu time spent up to now is 18.2 secs total energy = -615.35823637 Ry Harris-Foulkes estimate = -619.73697024 Ry estimated scf accuracy < 12.98147948 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.1 secs total energy = -617.31652722 Ry Harris-Foulkes estimate = -617.44193186 Ry estimated scf accuracy < 0.37985671 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-04, avg # of iterations = 2.9 total cpu time spent up to now is 30.4 secs total energy = -617.37912717 Ry Harris-Foulkes estimate = -617.38794258 Ry estimated scf accuracy < 0.02859359 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-05, avg # of iterations = 4.0 total cpu time spent up to now is 36.7 secs total energy = -617.38272036 Ry Harris-Foulkes estimate = -617.38507042 Ry estimated scf accuracy < 0.00525733 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-06, avg # of iterations = 5.0 total cpu time spent up to now is 44.1 secs total energy = -617.38389998 Ry Harris-Foulkes estimate = -617.38439803 Ry estimated scf accuracy < 0.00126874 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 3.9 total cpu time spent up to now is 50.3 secs total energy = -617.38417036 Ry Harris-Foulkes estimate = -617.38418883 Ry estimated scf accuracy < 0.00005454 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 4.9 total cpu time spent up to now is 57.2 secs total energy = -617.38418511 Ry Harris-Foulkes estimate = -617.38418547 Ry estimated scf accuracy < 0.00000103 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 5.9 total cpu time spent up to now is 66.3 secs total energy = -617.38418596 Ry Harris-Foulkes estimate = -617.38418615 Ry estimated scf accuracy < 0.00000063 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 71.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3595 PWs) bands (ev): -50.7490 -50.7490 -50.7489 -50.7489 -50.7030 -50.7030 -50.7029 -50.7029 -25.1146 -25.1146 -25.1133 -25.1133 -24.9711 -24.9711 -24.9702 -24.9702 -24.3338 -24.3338 -24.3326 -24.3326 -24.1646 -24.1646 -24.1629 -24.1629 -24.1265 -24.1265 -24.1264 -24.1264 -24.0950 -24.0950 -24.0950 -24.0950 1.1193 1.1193 1.2116 1.2116 4.6717 4.6717 5.2848 5.2848 7.1829 7.1829 8.2816 8.2816 10.6452 10.6452 10.6488 10.6488 10.6550 10.6550 10.6587 10.6587 10.6927 10.6927 11.7239 11.7239 12.6005 12.6005 13.0011 13.0011 13.4221 13.4221 13.4385 13.4385 13.4623 13.4623 13.4796 13.4796 14.2135 14.2135 14.2308 14.2308 14.2577 14.2577 14.2762 14.2762 14.9141 14.9141 14.9168 14.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0739 ( 3601 PWs) bands (ev): -50.7489 -50.7489 -50.7489 -50.7489 -50.7030 -50.7030 -50.7030 -50.7030 -25.1143 -25.1143 -25.1136 -25.1136 -24.9709 -24.9709 -24.9704 -24.9704 -24.3335 -24.3335 -24.3329 -24.3329 -24.1642 -24.1642 -24.1633 -24.1633 -24.1264 -24.1264 -24.1264 -24.1264 -24.0950 -24.0950 -24.0950 -24.0950 1.1413 1.1413 1.1874 1.1874 4.7984 4.7984 5.0963 5.0963 7.4650 7.4650 7.9975 7.9975 10.6461 10.6461 10.6479 10.6479 10.6559 10.6559 10.6578 10.6578 10.9556 10.9556 11.4476 11.4476 12.7477 12.7477 12.9327 12.9327 13.4262 13.4262 13.4343 13.4343 13.4666 13.4666 13.4752 13.4752 14.2240 14.2240 14.2415 14.2415 14.2461 14.2461 14.2642 14.2642 14.9286 14.9286 14.9314 14.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 3625 PWs) bands (ev): -50.7436 -50.7436 -50.7435 -50.7435 -50.6996 -50.6996 -50.6995 -50.6995 -25.1178 -25.1178 -25.1166 -25.1166 -24.9840 -24.9840 -24.9831 -24.9831 -24.3399 -24.3399 -24.3387 -24.3387 -24.1786 -24.1786 -24.1772 -24.1772 -24.1411 -24.1411 -24.1410 -24.1410 -24.1134 -24.1134 -24.1133 -24.1133 1.2823 1.2823 1.3641 1.3641 4.9014 4.9014 5.4512 5.4512 7.4283 7.4283 8.4637 8.4637 10.0292 10.0292 10.3710 10.3710 10.6711 10.6711 10.6747 10.6747 11.1059 11.1059 11.6788 11.6788 12.6244 12.6244 13.0936 13.0936 13.1783 13.1783 13.2226 13.2226 13.5847 13.5847 13.6065 13.6065 13.9118 13.9118 14.1498 14.1498 14.1786 14.1786 14.2050 14.2050 14.9604 14.9604 14.9876 14.9877 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 0.9943 0.9943 0.9723 0.9723 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 0.0739 ( 3626 PWs) bands (ev): -50.7436 -50.7436 -50.7435 -50.7435 -50.6996 -50.6996 -50.6996 -50.6996 -25.1175 -25.1175 -25.1169 -25.1169 -24.9837 -24.9837 -24.9833 -24.9833 -24.3396 -24.3396 -24.3390 -24.3390 -24.1783 -24.1783 -24.1775 -24.1775 -24.1411 -24.1411 -24.1410 -24.1410 -24.1134 -24.1134 -24.1133 -24.1133 1.3020 1.3020 1.3429 1.3429 5.0170 5.0170 5.2856 5.2856 7.6846 7.6846 8.1853 8.1853 10.1647 10.1647 10.3221 10.3221 10.6720 10.6720 10.6738 10.6738 11.2191 11.2191 11.4994 11.4994 12.7682 12.7682 12.9955 12.9955 13.1848 13.1848 13.2025 13.2025 13.5901 13.5901 13.6010 13.6010 13.9881 13.9881 14.1189 14.1189 14.1629 14.1629 14.1886 14.1886 14.9952 14.9952 15.0038 15.0038 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 0.9915 0.9915 0.9813 0.9813 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 ( 3641 PWs) bands (ev): -50.7292 -50.7292 -50.7291 -50.7291 -50.6909 -50.6909 -50.6908 -50.6908 -25.1287 -25.1287 -25.1277 -25.1277 -25.0206 -25.0206 -25.0199 -25.0199 -24.3559 -24.3559 -24.3549 -24.3549 -24.2258 -24.2258 -24.2248 -24.2248 -24.1804 -24.1804 -24.1803 -24.1803 -24.1432 -24.1432 -24.1429 -24.1429 1.7230 1.7230 1.7774 1.7774 5.5694 5.5694 5.9514 5.9514 8.0830 8.0830 8.9321 8.9321 9.3001 9.3001 9.7258 9.7258 10.6772 10.6772 10.6822 10.6822 11.2004 11.2004 11.6995 11.6995 12.4173 12.4173 12.5651 12.5651 12.7906 12.7906 13.3607 13.3607 13.5057 13.5057 13.8837 13.8837 13.9377 13.9377 14.1359 14.1359 14.2795 14.2795 14.3165 14.3165 15.0065 15.0066 15.0594 15.0594 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0739 ( 3641 PWs) bands (ev): -50.7292 -50.7292 -50.7292 -50.7292 -50.6909 -50.6909 -50.6909 -50.6909 -25.1284 -25.1284 -25.1280 -25.1280 -25.0204 -25.0204 -25.0201 -25.0201 -24.3557 -24.3557 -24.3551 -24.3551 -24.2256 -24.2256 -24.2251 -24.2251 -24.1804 -24.1804 -24.1803 -24.1803 -24.1431 -24.1431 -24.1430 -24.1430 1.7363 1.7363 1.7635 1.7635 5.6536 5.6536 5.8424 5.8424 8.2654 8.2654 8.6563 8.6563 9.4733 9.4733 9.6542 9.6542 10.6785 10.6785 10.6809 10.6809 11.3219 11.3219 11.5657 11.5657 12.4737 12.4737 12.5409 12.5409 12.8762 12.8762 13.1115 13.1115 13.7543 13.7543 13.8971 13.8971 13.9228 13.9228 14.0164 14.0164 14.2884 14.2884 14.3069 14.3069 15.0792 15.0793 15.1153 15.1154 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 0.0007 0.0007 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 0.3464-0.0000 ( 3638 PWs) bands (ev): -50.7106 -50.7106 -50.7106 -50.7106 -50.6809 -50.6809 -50.6808 -50.6808 -25.1465 -25.1465 -25.1459 -25.1459 -25.0728 -25.0728 -25.0723 -25.0723 -24.3763 -24.3763 -24.3755 -24.3755 -24.2911 -24.2911 -24.2905 -24.2905 -24.2253 -24.2253 -24.2250 -24.2250 -24.1622 -24.1622 -24.1616 -24.1616 2.2993 2.2993 2.3235 2.3235 6.5498 6.5498 6.8279 6.8279 8.3833 8.3833 9.0787 9.0787 9.1265 9.1265 9.4395 9.4395 10.5975 10.5975 10.6065 10.6065 11.1810 11.1810 11.7925 11.7925 11.8168 11.8168 12.0575 12.0575 12.5943 12.5943 12.7441 12.7441 13.9768 13.9768 14.2081 14.2081 14.2561 14.2561 14.3039 14.3039 14.8363 14.8363 14.8556 14.8556 14.9949 14.9949 15.0931 15.0931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0739 ( 3645 PWs) bands (ev): -50.7106 -50.7106 -50.7106 -50.7106 -50.6809 -50.6809 -50.6808 -50.6808 -25.1464 -25.1464 -25.1461 -25.1461 -25.0727 -25.0727 -25.0724 -25.0724 -24.3761 -24.3761 -24.3757 -24.3757 -24.2910 -24.2910 -24.2906 -24.2906 -24.2252 -24.2252 -24.2251 -24.2251 -24.1621 -24.1621 -24.1618 -24.1618 2.3053 2.3053 2.3174 2.3174 6.6097 6.6097 6.7468 6.7468 8.5316 8.5316 8.8387 8.8387 9.2679 9.2679 9.3826 9.3826 10.5997 10.5997 10.6042 10.6042 11.3240 11.3240 11.5934 11.5934 11.9362 11.9362 12.0221 12.0221 12.6324 12.6324 12.7078 12.7078 14.0200 14.0200 14.1506 14.1506 14.2301 14.2301 14.2772 14.2772 14.8419 14.8419 14.8514 14.8514 15.1179 15.1179 15.1666 15.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 3656 PWs) bands (ev): -50.6943 -50.6943 -50.6943 -50.6943 -50.6740 -50.6740 -50.6740 -50.6740 -25.1623 -25.1623 -25.1619 -25.1619 -25.1232 -25.1232 -25.1229 -25.1229 -24.3908 -24.3908 -24.3902 -24.3902 -24.3480 -24.3480 -24.3475 -24.3475 -24.2498 -24.2498 -24.2493 -24.2493 -24.1757 -24.1757 -24.1751 -24.1751 2.7980 2.7980 2.8063 2.8063 7.3397 7.3397 7.8850 7.8850 8.2078 8.2078 8.9632 8.9632 9.5878 9.5878 9.6936 9.6936 10.4821 10.4821 10.4956 10.4956 11.2833 11.2833 11.3883 11.3883 11.6510 11.6510 11.7793 11.7793 11.8896 11.8896 12.0592 12.0592 14.2956 14.2956 14.5193 14.5193 14.5465 14.5465 14.6602 14.6602 15.0806 15.0806 15.2469 15.2469 15.2916 15.2917 15.4484 15.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0739 ( 3672 PWs) bands (ev): -50.6943 -50.6943 -50.6943 -50.6943 -50.6740 -50.6740 -50.6740 -50.6740 -25.1622 -25.1622 -25.1620 -25.1620 -25.1232 -25.1232 -25.1230 -25.1230 -24.3906 -24.3906 -24.3903 -24.3903 -24.3479 -24.3479 -24.3477 -24.3477 -24.2497 -24.2497 -24.2495 -24.2495 -24.1755 -24.1755 -24.1752 -24.1752 2.8001 2.8001 2.8042 2.8042 7.4217 7.4217 7.6505 7.6505 8.4945 8.4945 8.8295 8.8295 9.6071 9.6071 9.6577 9.6577 10.4855 10.4855 10.4922 10.4922 11.3148 11.3148 11.3666 11.3666 11.6764 11.6764 11.7366 11.7366 11.9458 11.9458 12.0289 12.0289 14.3501 14.3501 14.4718 14.4718 14.5521 14.5521 14.6221 14.6221 15.2280 15.2280 15.2629 15.2629 15.2828 15.2828 15.4571 15.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3668 PWs) bands (ev): -50.6873 -50.6873 -50.6873 -50.6873 -50.6721 -50.6721 -50.6721 -50.6721 -25.1652 -25.1652 -25.1648 -25.1648 -25.1480 -25.1480 -25.1477 -25.1477 -24.3911 -24.3911 -24.3907 -24.3907 -24.3749 -24.3749 -24.3745 -24.3745 -24.2562 -24.2562 -24.2556 -24.2556 -24.1810 -24.1810 -24.1805 -24.1805 2.9987 2.9987 3.0046 3.0046 7.5003 7.5003 7.6742 7.6742 9.5550 9.5550 9.6748 9.6748 9.6997 9.6997 9.7405 9.7405 10.1270 10.1270 10.4302 10.4302 10.4454 10.4454 10.7956 10.7956 11.2645 11.2645 11.3347 11.3347 12.1496 12.1496 12.1624 12.1624 14.3627 14.3627 14.6003 14.6003 14.7306 14.7306 14.7651 14.7651 15.2699 15.2700 15.4229 15.4229 15.4489 15.4489 15.7581 15.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0739 ( 3648 PWs) bands (ev): -50.6873 -50.6873 -50.6873 -50.6873 -50.6721 -50.6721 -50.6721 -50.6721 -25.1651 -25.1651 -25.1649 -25.1649 -25.1479 -25.1479 -25.1478 -25.1478 -24.3910 -24.3910 -24.3908 -24.3908 -24.3748 -24.3748 -24.3746 -24.3746 -24.2560 -24.2560 -24.2558 -24.2558 -24.1809 -24.1809 -24.1806 -24.1806 3.0002 3.0002 3.0032 3.0032 7.5404 7.5404 7.6269 7.6269 9.5753 9.5753 9.6304 9.6304 9.7114 9.7114 9.7316 9.7316 10.2905 10.2905 10.4340 10.4340 10.4416 10.4416 10.6118 10.6118 11.3015 11.3015 11.3296 11.3296 12.1533 12.1533 12.1598 12.1598 14.4762 14.4762 14.6387 14.6387 14.6587 14.6587 14.7213 14.7213 15.3687 15.3687 15.4320 15.4320 15.4433 15.4434 15.6511 15.6512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 3636 PWs) bands (ev): -50.7337 -50.7337 -50.7336 -50.7336 -50.6936 -50.6936 -50.6935 -50.6935 -25.1249 -25.1249 -25.1239 -25.1239 -25.0086 -25.0086 -25.0079 -25.0079 -24.3506 -24.3506 -24.3494 -24.3494 -24.2105 -24.2105 -24.2094 -24.2094 -24.1662 -24.1662 -24.1660 -24.1660 -24.1385 -24.1385 -24.1383 -24.1383 1.5845 1.5845 1.6473 1.6473 5.3520 5.3520 5.7837 5.7837 7.8868 7.8868 8.7908 8.7908 9.5243 9.5243 9.9378 9.9378 10.5486 10.5486 10.6475 10.6475 11.2902 11.2902 11.7277 11.7277 12.6533 12.6533 12.7305 12.7305 12.7841 12.7841 13.3115 13.3115 13.6303 13.6303 13.7262 13.7262 13.7593 13.7593 14.0937 14.0937 14.1403 14.1403 14.3146 14.3146 14.9485 14.9486 15.0521 15.0521 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 0.8593 0.8593 0.0053 0.0053 0.0005 0.0005 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 0.0739 ( 3643 PWs) bands (ev): -50.7337 -50.7337 -50.7337 -50.7337 -50.6935 -50.6935 -50.6935 -50.6935 -25.1246 -25.1246 -25.1241 -25.1241 -25.0084 -25.0084 -25.0081 -25.0081 -24.3503 -24.3503 -24.3497 -24.3497 -24.2102 -24.2102 -24.2097 -24.2097 -24.1662 -24.1662 -24.1661 -24.1661 -24.1385 -24.1385 -24.1384 -24.1384 1.5997 1.5997 1.6311 1.6311 5.4459 5.4459 5.6586 5.6586 8.0919 8.0919 8.5204 8.5204 9.6859 9.6859 9.8721 9.8721 10.5700 10.5700 10.6185 10.6185 11.3876 11.3876 11.5996 11.5996 12.7373 12.7373 12.7402 12.7402 12.8393 12.8393 13.1178 13.1178 13.6503 13.6503 13.6917 13.6917 13.9442 13.9442 14.0933 14.0933 14.1351 14.1351 14.2127 14.2127 14.9739 14.9739 15.0240 15.0241 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 0.5844 0.5844 0.0629 0.0629 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 ( 3645 PWs) bands (ev): -50.7172 -50.7172 -50.7171 -50.7171 -50.6842 -50.6842 -50.6842 -50.6842 -25.1394 -25.1394 -25.1386 -25.1386 -25.0527 -25.0527 -25.0521 -25.0521 -24.3671 -24.3671 -24.3661 -24.3661 -24.2677 -24.2677 -24.2670 -24.2670 -24.2100 -24.2100 -24.2097 -24.2097 -24.1623 -24.1623 -24.1618 -24.1618 2.0948 2.0948 2.1287 2.1287 6.2091 6.2091 6.4519 6.4519 8.5934 8.5934 8.9637 8.9637 9.2788 9.2788 9.3383 9.3383 10.3071 10.3071 10.5396 10.5396 11.3584 11.3584 11.8368 11.8368 12.1201 12.1201 12.3809 12.3809 12.6824 12.6824 13.1026 13.1026 13.5296 13.5296 13.7544 13.7544 13.8467 13.8467 14.5268 14.5268 14.5714 14.5714 14.6611 14.6611 14.8766 14.8766 15.0409 15.0409 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 0.9999 0.9999 0.0007 0.0007 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 0.0739 ( 3640 PWs) bands (ev): -50.7172 -50.7172 -50.7171 -50.7171 -50.6842 -50.6842 -50.6842 -50.6842 -25.1392 -25.1392 -25.1388 -25.1388 -25.0525 -25.0525 -25.0523 -25.0523 -24.3668 -24.3668 -24.3663 -24.3663 -24.2675 -24.2675 -24.2671 -24.2671 -24.2100 -24.2100 -24.2098 -24.2098 -24.1622 -24.1622 -24.1619 -24.1619 2.1032 2.1032 2.1201 2.1201 6.2651 6.2651 6.3859 6.3859 8.6873 8.6873 8.8708 8.8708 9.2958 9.2958 9.3248 9.3248 10.3568 10.3568 10.4694 10.4694 11.4792 11.4792 11.7092 11.7092 12.1776 12.1776 12.2880 12.2880 12.8349 12.8349 13.0372 13.0372 13.5216 13.5216 13.5990 13.5990 14.0825 14.0825 14.3562 14.3562 14.6212 14.6212 14.6485 14.6485 14.9217 14.9217 15.0027 15.0027 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 0.9999 0.9999 0.9839 0.9839 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 ( 3653 PWs) bands (ev): -50.6996 -50.6996 -50.6995 -50.6995 -50.6759 -50.6759 -50.6759 -50.6759 -25.1564 -25.1564 -25.1560 -25.1560 -25.1032 -25.1032 -25.1028 -25.1028 -24.3831 -24.3831 -24.3824 -24.3824 -24.3266 -24.3266 -24.3261 -24.3261 -24.2468 -24.2468 -24.2464 -24.2464 -24.1804 -24.1804 -24.1798 -24.1798 2.6367 2.6367 2.6484 2.6484 7.1834 7.1834 7.5699 7.5699 8.2235 8.2235 8.9222 8.9222 9.4685 9.4685 9.6384 9.6384 10.1666 10.1666 10.3884 10.3884 11.3441 11.3441 11.6964 11.6964 11.9153 11.9153 12.1821 12.1821 12.2606 12.2606 12.3878 12.3878 13.7827 13.7827 13.9090 13.9090 14.2161 14.2161 14.6457 14.6457 14.9193 14.9193 15.1556 15.1557 15.1645 15.1646 15.3197 15.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0739 ( 3646 PWs) bands (ev): -50.6996 -50.6996 -50.6995 -50.6995 -50.6759 -50.6759 -50.6759 -50.6759 -25.1563 -25.1563 -25.1561 -25.1561 -25.1031 -25.1031 -25.1029 -25.1029 -24.3829 -24.3829 -24.3826 -24.3826 -24.3265 -24.3265 -24.3262 -24.3262 -24.2468 -24.2468 -24.2465 -24.2465 -24.1803 -24.1803 -24.1799 -24.1799 2.6396 2.6396 2.6454 2.6454 7.2520 7.2520 7.4312 7.4312 8.4246 8.4246 8.7537 8.7537 9.5261 9.5261 9.6048 9.6048 10.2182 10.2182 10.3260 10.3260 11.4446 11.4446 11.6158 11.6158 11.9711 11.9711 12.1002 12.1002 12.3026 12.3026 12.3684 12.3684 13.8160 13.8160 13.8838 13.8838 14.2970 14.2970 14.5036 14.5036 14.9880 14.9880 15.0894 15.0894 15.2330 15.2330 15.2955 15.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 3658 PWs) bands (ev): -50.6874 -50.6874 -50.6873 -50.6873 -50.6721 -50.6721 -50.6720 -50.6720 -25.1648 -25.1648 -25.1645 -25.1645 -25.1411 -25.1411 -25.1408 -25.1408 -24.3906 -24.3906 -24.3901 -24.3901 -24.3665 -24.3665 -24.3662 -24.3662 -24.2626 -24.2626 -24.2621 -24.2621 -24.1918 -24.1918 -24.1912 -24.1912 2.9920 2.9920 2.9969 2.9969 7.6238 7.6238 7.8534 7.8534 9.1058 9.1058 9.3500 9.3500 9.7126 9.7126 9.7475 9.7475 10.1075 10.1075 10.2406 10.2406 10.9057 10.9057 11.2121 11.2121 11.4823 11.4823 11.6456 11.6456 12.0682 12.0682 12.1937 12.1937 13.9201 13.9201 14.1338 14.1338 14.4803 14.4803 14.6573 14.6573 15.2181 15.2181 15.4414 15.4414 15.4508 15.4508 15.7450 15.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0739 ( 3671 PWs) bands (ev): -50.6874 -50.6874 -50.6873 -50.6873 -50.6721 -50.6721 -50.6721 -50.6721 -25.1648 -25.1648 -25.1646 -25.1646 -25.1411 -25.1411 -25.1409 -25.1409 -24.3905 -24.3905 -24.3902 -24.3902 -24.3665 -24.3665 -24.3662 -24.3662 -24.2625 -24.2625 -24.2622 -24.2622 -24.1917 -24.1917 -24.1913 -24.1913 2.9932 2.9932 2.9957 2.9957 7.6731 7.6731 7.7864 7.7864 9.1834 9.1834 9.3040 9.3040 9.7210 9.7210 9.7392 9.7392 10.1305 10.1305 10.1977 10.1977 10.9616 10.9616 11.1027 11.1027 11.5540 11.5540 11.6224 11.6224 12.1031 12.1031 12.1680 12.1680 13.9677 13.9677 14.0847 14.0847 14.5120 14.5120 14.6062 14.6062 15.2573 15.2573 15.3489 15.3489 15.5609 15.5609 15.6858 15.6858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3664 PWs) bands (ev): -50.7015 -50.7015 -50.7015 -50.7015 -50.6767 -50.6767 -50.6767 -50.6767 -25.1533 -25.1533 -25.1528 -25.1528 -25.0943 -25.0943 -25.0939 -25.0939 -24.3767 -24.3767 -24.3760 -24.3760 -24.3180 -24.3180 -24.3175 -24.3175 -24.2450 -24.2450 -24.2446 -24.2446 -24.1892 -24.1892 -24.1886 -24.1886 2.5744 2.5744 2.5878 2.5878 7.2278 7.2278 7.2447 7.2447 8.5502 8.5502 8.9972 8.9972 9.3409 9.3409 9.5940 9.5940 9.8222 9.8222 10.3043 10.3043 11.5714 11.5714 11.6709 11.6709 11.8854 11.8854 12.5670 12.5670 12.6598 12.6598 12.9141 12.9141 12.9353 12.9353 13.5112 13.5112 14.0756 14.0756 14.6626 14.6626 14.8154 14.8154 15.0473 15.0473 15.1585 15.1585 15.2504 15.2504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0739 ( 3644 PWs) bands (ev): -50.7015 -50.7015 -50.7015 -50.7015 -50.6767 -50.6767 -50.6767 -50.6767 -25.1532 -25.1532 -25.1529 -25.1529 -25.0942 -25.0942 -25.0940 -25.0940 -24.3766 -24.3766 -24.3762 -24.3762 -24.3179 -24.3179 -24.3176 -24.3176 -24.2450 -24.2450 -24.2446 -24.2446 -24.1891 -24.1891 -24.1887 -24.1887 2.5777 2.5777 2.5844 2.5844 7.2323 7.2323 7.2409 7.2409 8.6207 8.6207 8.8158 8.8158 9.4940 9.4940 9.5807 9.5807 9.9102 9.9102 10.1599 10.1599 11.5967 11.5967 11.6449 11.6449 12.0292 12.0292 12.3599 12.3599 12.6492 12.6492 12.8218 12.8218 13.1911 13.1911 13.4416 13.4416 14.1922 14.1922 14.4746 14.4746 14.8909 14.8909 15.0246 15.0246 15.1764 15.1764 15.2295 15.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 3683 PWs) bands (ev): -50.6874 -50.6874 -50.6874 -50.6874 -50.6721 -50.6721 -50.6720 -50.6720 -25.1631 -25.1630 -25.1627 -25.1627 -25.1312 -25.1312 -25.1309 -25.1309 -24.3871 -24.3871 -24.3865 -24.3865 -24.3536 -24.3536 -24.3533 -24.3533 -24.2721 -24.2721 -24.2715 -24.2715 -24.2123 -24.2123 -24.2116 -24.2116 2.9812 2.9812 2.9847 2.9847 7.9334 7.9334 8.2633 8.2633 8.5193 8.5193 9.1579 9.1579 9.5408 9.5408 9.6740 9.6740 9.7795 9.7795 10.1874 10.1874 11.6739 11.6739 11.7123 11.7123 11.7538 11.7538 11.8984 11.8984 12.2729 12.2729 12.4749 12.4749 13.0740 13.0740 13.4500 13.4500 14.4508 14.4508 14.6505 14.6505 14.8232 14.8232 15.3677 15.3677 15.4517 15.4517 15.7373 15.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0739 ( 3672 PWs) bands (ev): -50.6874 -50.6874 -50.6874 -50.6874 -50.6721 -50.6721 -50.6720 -50.6720 -25.1630 -25.1630 -25.1628 -25.1628 -25.1311 -25.1311 -25.1310 -25.1310 -24.3870 -24.3870 -24.3866 -24.3866 -24.3536 -24.3536 -24.3533 -24.3533 -24.2721 -24.2721 -24.2715 -24.2715 -24.2122 -24.2122 -24.2118 -24.2118 2.9821 2.9821 2.9838 2.9838 7.9853 7.9853 8.1278 8.1278 8.7012 8.7012 8.9780 8.9780 9.6430 9.6430 9.6748 9.6748 9.8558 9.8558 10.0755 10.0755 11.6304 11.6304 11.6599 11.6599 11.8791 11.8791 11.9897 11.9897 12.2207 12.2207 12.3644 12.3644 13.2023 13.2023 13.3849 13.3849 14.4584 14.4584 14.5547 14.5547 14.9447 14.9447 15.1904 15.1904 15.5790 15.5790 15.6962 15.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3686 PWs) bands (ev): -50.6809 -50.6809 -50.6808 -50.6808 -50.6714 -50.6714 -50.6714 -50.6714 -25.1639 -25.1639 -25.1636 -25.1636 -25.1485 -25.1485 -25.1482 -25.1482 -24.3951 -24.3951 -24.3946 -24.3946 -24.3636 -24.3636 -24.3634 -24.3634 -24.2809 -24.2809 -24.2801 -24.2801 -24.2219 -24.2219 -24.2212 -24.2212 3.1420 3.1420 3.1440 3.1440 8.0260 8.0260 8.1396 8.1396 9.3017 9.3017 9.4701 9.4701 9.7342 9.7342 9.8609 9.8609 10.1801 10.1801 10.2079 10.2079 10.7611 10.7611 11.0805 11.0805 11.8277 11.8277 11.9278 11.9278 12.0651 12.0651 12.3036 12.3036 13.0032 13.0032 13.5922 13.5922 14.6309 14.6309 14.6931 14.6931 15.0065 15.0065 15.4031 15.4031 15.6025 15.6025 15.7369 15.7369 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 0.9902 0.9902 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 0.0739 ( 3682 PWs) bands (ev): -50.6809 -50.6809 -50.6808 -50.6808 -50.6714 -50.6714 -50.6714 -50.6714 -25.1639 -25.1639 -25.1636 -25.1636 -25.1484 -25.1484 -25.1483 -25.1483 -24.3950 -24.3950 -24.3946 -24.3946 -24.3636 -24.3636 -24.3634 -24.3634 -24.2808 -24.2808 -24.2802 -24.2802 -24.2217 -24.2217 -24.2213 -24.2213 3.1425 3.1425 3.1435 3.1435 8.0525 8.0525 8.1091 8.1091 9.3395 9.3395 9.4222 9.4222 9.7575 9.7575 9.8167 9.8167 10.2212 10.2212 10.2451 10.2451 10.7987 10.7987 10.9599 10.9599 11.8314 11.8314 11.8629 11.8629 12.1859 12.1859 12.2964 12.2964 13.1239 13.1239 13.4195 13.4195 14.6331 14.6331 14.6616 14.6616 15.0870 15.0870 15.2630 15.2630 15.7166 15.7166 15.8288 15.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 3710 PWs) bands (ev): -50.6777 -50.6777 -50.6777 -50.6777 -50.6719 -50.6719 -50.6718 -50.6718 -25.1636 -25.1636 -25.1633 -25.1633 -25.1487 -25.1487 -25.1484 -25.1484 -24.3996 -24.3996 -24.3991 -24.3991 -24.3550 -24.3550 -24.3550 -24.3550 -24.2891 -24.2891 -24.2882 -24.2882 -24.2396 -24.2396 -24.2388 -24.2388 3.1973 3.1973 3.1979 3.1979 8.4125 8.4125 8.4856 8.4856 8.8460 8.8460 9.0114 9.0114 9.7779 9.7779 9.9405 9.9405 10.1509 10.1509 10.5558 10.5558 11.2847 11.2847 11.5253 11.5253 11.9292 11.9292 12.0010 12.0010 12.0523 12.0523 12.0846 12.0846 12.4466 12.4466 13.3513 13.3513 14.6812 14.6812 14.7344 14.7344 14.7602 14.7602 15.2541 15.2541 15.3808 15.3808 15.6667 15.6668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0739 ( 3686 PWs) bands (ev): -50.6777 -50.6777 -50.6777 -50.6777 -50.6718 -50.6718 -50.6718 -50.6718 -25.1635 -25.1635 -25.1633 -25.1633 -25.1487 -25.1487 -25.1485 -25.1485 -24.3995 -24.3995 -24.3992 -24.3992 -24.3550 -24.3550 -24.3550 -24.3550 -24.2891 -24.2891 -24.2883 -24.2883 -24.2395 -24.2395 -24.2389 -24.2389 3.1974 3.1974 3.1977 3.1977 8.4283 8.4283 8.4644 8.4644 8.8870 8.8870 8.9687 8.9687 9.8038 9.8038 9.8747 9.8747 10.2774 10.2774 10.4695 10.4695 11.3527 11.3527 11.4756 11.4756 11.8657 11.8657 11.8962 11.8962 12.0780 12.0780 12.0955 12.0955 12.7346 12.7346 13.1481 13.1481 14.6457 14.6457 14.6877 14.6877 14.9023 14.9023 15.1295 15.1295 15.5893 15.5893 15.7296 15.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.6549 ev ! total energy = -617.38418603 Ry Harris-Foulkes estimate = -617.38418603 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -366.61399483 Ry hartree contribution = 211.59124294 Ry xc contribution = -95.85073367 Ry ewald contribution = -366.51057522 Ry smearing contrib. (-TS) = -0.00012525 Ry convergence has been achieved in 10 iterations Writing output data file AlV2C.save init_run : 2.41s CPU 2.81s WALL ( 1 calls) electrons : 62.69s CPU 67.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.77s CPU 1.97s WALL ( 1 calls) potinit : 0.06s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 52.72s CPU 54.57s WALL ( 10 calls) sum_band : 8.21s CPU 9.18s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 1.68s CPU 2.64s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 588 calls) cegterg : 50.60s CPU 51.29s WALL ( 280 calls) Called by sum_band: sum_band:bec : 2.02s CPU 1.98s WALL ( 280 calls) addusdens : 1.00s CPU 1.88s WALL ( 10 calls) Called by *egterg: h_psi : 27.20s CPU 27.71s WALL ( 1424 calls) s_psi : 3.34s CPU 3.40s WALL ( 1424 calls) g_psi : 0.05s CPU 0.06s WALL ( 1116 calls) cdiaghg : 16.63s CPU 16.92s WALL ( 1396 calls) cegterg:over : 1.91s CPU 1.84s WALL ( 1116 calls) cegterg:upda : 1.58s CPU 1.50s WALL ( 1116 calls) cegterg:last : 0.46s CPU 0.47s WALL ( 284 calls) cdiaghg:chol : 0.99s CPU 0.99s WALL ( 1396 calls) cdiaghg:inve : 0.68s CPU 0.71s WALL ( 1396 calls) cdiaghg:para : 1.20s CPU 1.25s WALL ( 2792 calls) Called by h_psi: h_psi:vloc : 20.92s CPU 21.36s WALL ( 1424 calls) h_psi:vnl : 6.21s CPU 6.27s WALL ( 1424 calls) add_vuspsi : 3.42s CPU 3.44s WALL ( 1424 calls) General routines calbec : 3.68s CPU 3.77s WALL ( 1704 calls) fft : 0.22s CPU 0.20s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 21.93s CPU 22.43s WALL ( 310384 calls) interpolate : 0.07s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 8.35s CPU 8.41s WALL ( 310793 calls) PWSCF : 1m 8.78s CPU 1m16.87s WALL This run was terminated on: 16:48:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=