Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:26 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 21 12 3 2155 956 149 Max 22 13 4 2172 989 170 Sum 769 451 139 77707 34933 5721 bravais-lattice index = 14 lattice parameter (alat) = 5.8638 a.u. unit-cell volume = 778.2388 (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 = 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)= 5.863820 celldm(2)= 1.000000 celldm(3)= 4.456977 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 4.456977 ) 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 0.224367 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 ) ( 2.2284886 ) 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 0.0747891), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0747891), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0747891), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0747891), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0747891), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0747891), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0747891), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0747891), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0747891), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0747891), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0747891), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0747891), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0747891), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0747891), 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: 77707 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 34933 G-vectors FFT dimensions: ( 25, 25, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 264, 80) NL pseudopotentials 0.47 Mb ( 132, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2157) G-vector shells 0.01 Mb ( 1025) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 264, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.57 Mb ( 232, 2, 80) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.99009, renormalised to 66.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 45.3 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 = -506.30150512 Ry Harris-Foulkes estimate = -507.85641015 Ry estimated scf accuracy < 1.90729411 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.6 secs total energy = -505.13583705 Ry Harris-Foulkes estimate = -509.67067073 Ry estimated scf accuracy < 14.83419404 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.9 total cpu time spent up to now is 24.7 secs total energy = -507.36400352 Ry Harris-Foulkes estimate = -507.61455119 Ry estimated scf accuracy < 0.74862746 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.4 total cpu time spent up to now is 29.5 secs total energy = -507.46833953 Ry Harris-Foulkes estimate = -507.47044805 Ry estimated scf accuracy < 0.00706203 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 6.0 total cpu time spent up to now is 38.9 secs total energy = -507.47202868 Ry Harris-Foulkes estimate = -507.47258722 Ry estimated scf accuracy < 0.00140005 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 3.0 total cpu time spent up to now is 44.2 secs total energy = -507.47227403 Ry Harris-Foulkes estimate = -507.47231766 Ry estimated scf accuracy < 0.00010524 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.8 total cpu time spent up to now is 49.3 secs total energy = -507.47229109 Ry Harris-Foulkes estimate = -507.47229198 Ry estimated scf accuracy < 0.00000277 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-09, avg # of iterations = 3.7 total cpu time spent up to now is 55.3 secs total energy = -507.47229201 Ry Harris-Foulkes estimate = -507.47229203 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.5 total cpu time spent up to now is 61.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4437 PWs) bands (ev): -39.9630 -39.9630 -39.9616 -39.9616 -39.8678 -39.8678 -39.8670 -39.8670 -17.4931 -17.4931 -17.4903 -17.4903 -17.2080 -17.2080 -17.2059 -17.2059 -15.5483 -15.5483 -15.5444 -15.5444 -15.1288 -15.1288 -15.1232 -15.1232 -15.0672 -15.0672 -15.0670 -15.0670 -14.9956 -14.9956 -14.9953 -14.9953 3.0893 3.0893 3.1836 3.1836 6.8333 6.8333 7.4155 7.4155 8.5201 8.5201 9.2029 9.2029 11.0505 11.0505 11.0557 11.0557 11.0736 11.0736 11.0789 11.0789 12.4573 12.4573 13.1675 13.1675 13.7004 13.7004 14.1992 14.1992 14.6345 14.6345 14.6626 14.6626 14.7379 14.7379 14.7676 14.7676 16.0858 16.0858 16.1294 16.1294 16.1858 16.1858 16.2336 16.2336 17.1564 17.1564 17.1649 17.1649 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 0.0748 ( 4408 PWs) bands (ev): -39.9626 -39.9626 -39.9617 -39.9617 -39.8673 -39.8673 -39.8670 -39.8670 -17.4924 -17.4924 -17.4909 -17.4909 -17.2075 -17.2075 -17.2064 -17.2064 -15.5473 -15.5473 -15.5454 -15.5454 -15.1273 -15.1273 -15.1246 -15.1246 -15.0672 -15.0672 -15.0671 -15.0671 -14.9956 -14.9956 -14.9954 -14.9954 3.1120 3.1120 3.1591 3.1591 6.9492 6.9492 7.2279 7.2279 8.7293 8.7293 9.0577 9.0577 11.0518 11.0518 11.0544 11.0544 11.0750 11.0750 11.0776 11.0776 12.5969 12.5969 12.9247 12.9247 13.8948 13.8948 14.1175 14.1175 14.6415 14.6415 14.6555 14.6555 14.7452 14.7452 14.7600 14.7600 16.1094 16.1094 16.1539 16.1539 16.1591 16.1591 16.2057 16.2057 17.1871 17.1871 17.1958 17.1959 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 ( 4401 PWs) bands (ev): -39.9521 -39.9521 -39.9514 -39.9514 -39.8611 -39.8611 -39.8606 -39.8606 -17.5010 -17.5010 -17.4984 -17.4984 -17.2344 -17.2344 -17.2324 -17.2324 -15.5588 -15.5588 -15.5550 -15.5550 -15.1662 -15.1662 -15.1619 -15.1619 -15.0950 -15.0950 -15.0940 -15.0940 -15.0363 -15.0363 -15.0361 -15.0361 3.2209 3.2209 3.2995 3.2995 7.0416 7.0416 7.4978 7.4978 8.7945 8.7945 9.4041 9.4041 10.6144 10.6144 10.8871 10.8871 11.1228 11.1228 11.1278 11.1278 12.7273 12.7273 13.0349 13.0349 13.7320 13.7320 14.2362 14.2362 14.2598 14.2598 14.4172 14.4172 14.8975 14.8975 14.9349 14.9349 15.4733 15.4733 15.9499 15.9499 15.9827 15.9827 16.0781 16.0781 17.1657 17.1657 17.3485 17.3488 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 0.9986 0.9986 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 0.0748 ( 4393 PWs) bands (ev): -39.9518 -39.9518 -39.9516 -39.9516 -39.8609 -39.8609 -39.8606 -39.8606 -17.5003 -17.5003 -17.4990 -17.4990 -17.2339 -17.2339 -17.2328 -17.2328 -15.5579 -15.5579 -15.5560 -15.5560 -15.1651 -15.1651 -15.1630 -15.1630 -15.0948 -15.0948 -15.0942 -15.0942 -15.0363 -15.0363 -15.0362 -15.0362 3.2400 3.2400 3.2793 3.2793 7.1375 7.1375 7.3599 7.3599 8.9604 8.9604 9.2567 9.2567 10.6966 10.6966 10.8302 10.8302 11.1240 11.1240 11.1265 11.1265 12.7826 12.7826 12.9273 12.9273 13.8980 13.8980 14.1610 14.1610 14.2727 14.2727 14.3257 14.3257 14.9066 14.9066 14.9254 14.9254 15.6163 15.6163 15.8625 15.8625 15.9833 15.9833 16.0433 16.0433 17.2159 17.2159 17.3099 17.3099 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 0.9998 0.9998 0.9993 0.9993 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 ( 4391 PWs) bands (ev): -39.9241 -39.9241 -39.9241 -39.9241 -39.8449 -39.8449 -39.8446 -39.8446 -17.5252 -17.5252 -17.5232 -17.5232 -17.3084 -17.3084 -17.3067 -17.3067 -15.5872 -15.5872 -15.5839 -15.5839 -15.2826 -15.2826 -15.2799 -15.2799 -15.1826 -15.1826 -15.1821 -15.1821 -15.0930 -15.0930 -15.0912 -15.0912 3.5245 3.5245 3.5661 3.5661 7.5755 7.5755 7.8135 7.8135 9.3947 9.3947 9.9033 9.9033 10.0798 10.0798 10.5965 10.5965 11.2180 11.2180 11.2254 11.2254 12.5792 12.5792 13.0293 13.0293 13.2401 13.2401 13.4779 13.4779 13.9283 13.9283 14.6039 14.6039 14.9497 14.9497 15.3577 15.3577 15.4510 15.4510 15.8401 15.8401 16.1242 16.1242 16.2328 16.2328 17.0754 17.0754 17.4874 17.4874 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 0.9959 0.9959 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 0.0748 ( 4405 PWs) bands (ev): -39.9243 -39.9243 -39.9242 -39.9242 -39.8449 -39.8449 -39.8448 -39.8448 -17.5247 -17.5247 -17.5237 -17.5237 -17.3080 -17.3080 -17.3072 -17.3072 -15.5864 -15.5864 -15.5847 -15.5847 -15.2820 -15.2820 -15.2806 -15.2806 -15.1825 -15.1825 -15.1822 -15.1822 -15.0926 -15.0926 -15.0917 -15.0917 3.5347 3.5347 3.5555 3.5555 7.6289 7.6289 7.7469 7.7469 9.5010 9.5010 9.7276 9.7276 10.2511 10.2511 10.4799 10.4799 11.2197 11.2197 11.2234 11.2234 12.7067 12.7067 12.9216 12.9216 13.3162 13.3162 13.4288 13.4288 14.0204 14.0204 14.3022 14.3022 15.2693 15.2693 15.3843 15.3843 15.4262 15.4262 15.6655 15.6655 16.1495 16.1495 16.2036 16.2036 17.2106 17.2106 17.4486 17.4487 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 0.3464-0.0000 ( 4383 PWs) bands (ev): -39.8882 -39.8882 -39.8882 -39.8882 -39.8266 -39.8266 -39.8262 -39.8262 -17.5610 -17.5610 -17.5596 -17.5596 -17.4115 -17.4115 -17.4103 -17.4103 -15.6254 -15.6254 -15.6230 -15.6230 -15.4341 -15.4341 -15.4322 -15.4322 -15.2832 -15.2832 -15.2820 -15.2820 -15.1283 -15.1283 -15.1260 -15.1260 3.7948 3.7948 3.8083 3.8083 8.1058 8.1058 8.6497 8.6497 9.2941 9.2941 10.2772 10.2772 10.4886 10.4886 10.5869 10.5869 11.2172 11.2172 11.2311 11.2311 12.2990 12.2990 12.4922 12.4922 12.7647 12.7647 13.3515 13.3515 13.7562 13.7562 13.9449 13.9449 15.6918 15.6918 15.8958 15.8958 15.9628 15.9628 16.0951 16.0951 16.8165 16.8165 17.0119 17.0119 17.1105 17.1105 17.4572 17.4572 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 0.0748 ( 4385 PWs) bands (ev): -39.8883 -39.8883 -39.8882 -39.8882 -39.8264 -39.8264 -39.8262 -39.8262 -17.5607 -17.5607 -17.5600 -17.5600 -17.4112 -17.4112 -17.4106 -17.4106 -15.6248 -15.6248 -15.6236 -15.6236 -15.4336 -15.4336 -15.4327 -15.4327 -15.2829 -15.2829 -15.2823 -15.2823 -15.1277 -15.1277 -15.1266 -15.1266 3.7981 3.7981 3.8049 3.8049 8.1948 8.1948 8.4373 8.4373 9.6037 9.6037 10.0691 10.0691 10.5037 10.5037 10.5410 10.5410 11.2205 11.2205 11.2274 11.2274 12.3621 12.3621 12.4466 12.4466 12.9344 12.9344 13.2241 13.2241 13.8036 13.8036 13.8986 13.8986 15.7215 15.7215 15.8469 15.8469 15.9394 15.9394 16.0377 16.0377 17.0077 17.0077 17.0437 17.0437 17.0879 17.0879 17.3910 17.3910 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 ( 4357 PWs) bands (ev): -39.8561 -39.8561 -39.8561 -39.8561 -39.8141 -39.8141 -39.8139 -39.8139 -17.5895 -17.5895 -17.5886 -17.5886 -17.5096 -17.5096 -17.5087 -17.5087 -15.6542 -15.6542 -15.6526 -15.6526 -15.5642 -15.5642 -15.5628 -15.5628 -15.3349 -15.3349 -15.3332 -15.3332 -15.1555 -15.1555 -15.1533 -15.1533 3.9137 3.9137 3.9242 3.9242 8.6198 8.6198 9.0991 9.0991 9.7506 9.7506 10.5106 10.5106 10.6528 10.6528 10.7971 10.7971 11.1429 11.1429 11.1629 11.1629 11.9777 11.9777 12.0634 12.0634 12.9479 12.9479 13.1283 13.1283 13.2910 13.2910 13.5326 13.5326 16.0769 16.0769 16.4360 16.4360 16.5715 16.5715 16.7820 16.7820 16.8051 16.8051 17.4462 17.4462 17.5613 17.5613 17.8373 17.8373 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 0.0748 ( 4353 PWs) bands (ev): -39.8562 -39.8562 -39.8560 -39.8560 -39.8140 -39.8140 -39.8139 -39.8139 -17.5893 -17.5893 -17.5888 -17.5888 -17.5094 -17.5094 -17.5090 -17.5090 -15.6538 -15.6538 -15.6530 -15.6530 -15.5638 -15.5638 -15.5632 -15.5632 -15.3345 -15.3345 -15.3336 -15.3336 -15.1549 -15.1549 -15.1539 -15.1539 3.9163 3.9163 3.9216 3.9216 8.7020 8.7020 8.9205 8.9205 9.9874 9.9874 10.3360 10.3360 10.7089 10.7089 10.7705 10.7705 11.1477 11.1477 11.1578 11.1578 11.9943 11.9943 12.0369 12.0369 12.9666 12.9666 13.0459 13.0459 13.3980 13.3980 13.5079 13.5079 16.1835 16.1836 16.4186 16.4186 16.5158 16.5158 16.6878 16.6878 16.9220 16.9220 17.2272 17.2272 17.6528 17.6529 17.7850 17.7851 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 ( 4362 PWs) bands (ev): -39.8426 -39.8426 -39.8423 -39.8423 -39.8109 -39.8109 -39.8108 -39.8108 -17.5927 -17.5927 -17.5918 -17.5918 -17.5582 -17.5582 -17.5574 -17.5574 -15.6491 -15.6491 -15.6478 -15.6478 -15.6307 -15.6307 -15.6295 -15.6295 -15.3473 -15.3473 -15.3455 -15.3455 -15.1667 -15.1667 -15.1646 -15.1646 3.9356 3.9356 3.9490 3.9490 8.8276 8.8276 9.0419 9.0419 10.2669 10.2669 10.6073 10.6073 10.9301 10.9301 11.0945 11.0945 11.1213 11.1213 11.4368 11.4368 11.6527 11.6527 11.8431 11.8431 12.0766 12.0766 12.4597 12.4597 13.6487 13.6487 13.7371 13.7371 16.1518 16.1518 16.5947 16.5947 16.9052 16.9052 16.9513 16.9513 17.0618 17.0618 17.3656 17.3656 17.8495 17.8495 18.0527 18.0528 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 0.0748 ( 4340 PWs) bands (ev): -39.8422 -39.8422 -39.8422 -39.8422 -39.8108 -39.8108 -39.8107 -39.8107 -17.5925 -17.5925 -17.5921 -17.5921 -17.5580 -17.5580 -17.5576 -17.5576 -15.6488 -15.6488 -15.6482 -15.6482 -15.6304 -15.6304 -15.6297 -15.6297 -15.3468 -15.3468 -15.3459 -15.3459 -15.1661 -15.1661 -15.1651 -15.1651 3.9390 3.9390 3.9457 3.9457 8.8760 8.8760 8.9825 8.9825 10.3254 10.3254 10.4785 10.4785 11.0740 11.0740 11.1005 11.1005 11.1297 11.1297 11.3252 11.3252 11.7578 11.7578 11.8543 11.8543 12.1155 12.1155 12.3068 12.3068 13.6717 13.6717 13.7151 13.7151 16.3743 16.3743 16.6880 16.6880 16.7606 16.7606 16.9132 16.9132 17.0139 17.0139 17.2118 17.2118 17.9301 17.9301 18.0226 18.0226 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 ( 4393 PWs) bands (ev): -39.9328 -39.9328 -39.9326 -39.9326 -39.8500 -39.8500 -39.8494 -39.8494 -17.5171 -17.5171 -17.5149 -17.5149 -17.2845 -17.2845 -17.2827 -17.2827 -15.5775 -15.5775 -15.5740 -15.5740 -15.2464 -15.2464 -15.2435 -15.2435 -15.1492 -15.1492 -15.1485 -15.1485 -15.0861 -15.0861 -15.0848 -15.0848 3.4388 3.4388 3.4909 3.4909 7.4334 7.4334 7.6767 7.6767 9.2845 9.2845 9.7642 9.7642 10.1559 10.1559 10.6633 10.6633 11.1001 11.1001 11.1850 11.1850 12.9024 12.9024 12.9659 12.9659 13.6214 13.6214 13.6834 13.6834 13.7611 13.7611 14.6107 14.6107 14.9523 14.9523 15.1498 15.1498 15.2286 15.2286 15.7608 15.7608 15.8720 15.8720 16.2187 16.2187 17.1714 17.1714 17.4435 17.4436 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 0.9950 0.9950 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 k = 0.1000 0.1732 0.0748 ( 4400 PWs) bands (ev): -39.9328 -39.9328 -39.9328 -39.9328 -39.8498 -39.8498 -39.8496 -39.8496 -17.5165 -17.5165 -17.5154 -17.5154 -17.2840 -17.2840 -17.2831 -17.2831 -15.5766 -15.5766 -15.5748 -15.5748 -15.2457 -15.2457 -15.2442 -15.2442 -15.1491 -15.1491 -15.1486 -15.1486 -15.0859 -15.0859 -15.0851 -15.0851 3.4516 3.4516 3.4777 3.4777 7.4896 7.4896 7.6105 7.6105 9.3805 9.3805 9.6009 9.6009 10.3222 10.3222 10.5543 10.5543 11.1318 11.1318 11.1724 11.1724 12.9080 12.9080 12.9371 12.9371 13.6340 13.6340 13.6617 13.6617 13.9413 13.9413 14.3278 14.3278 14.9859 14.9859 15.0638 15.0638 15.5671 15.5671 15.7734 15.7734 15.8538 15.8538 16.0315 16.0315 17.2387 17.2387 17.3726 17.3726 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 0.9438 0.9438 0.0521 0.0521 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 ( 4398 PWs) bands (ev): -39.9010 -39.9010 -39.9009 -39.9009 -39.8327 -39.8327 -39.8324 -39.8324 -17.5474 -17.5474 -17.5457 -17.5457 -17.3723 -17.3723 -17.3710 -17.3710 -15.6071 -15.6071 -15.6042 -15.6042 -15.3812 -15.3812 -15.3793 -15.3793 -15.2488 -15.2488 -15.2478 -15.2478 -15.1300 -15.1300 -15.1277 -15.1277 3.7242 3.7242 3.7439 3.7439 8.0101 8.0101 8.2188 8.2188 9.6093 9.6093 10.1687 10.1687 10.2696 10.2696 10.4845 10.4845 10.9378 10.9378 11.2168 11.2168 12.6540 12.6540 12.8706 12.8706 13.1356 13.1356 13.2483 13.2483 13.7953 13.7953 14.2377 14.2377 14.8096 14.8096 15.2979 15.2979 15.3745 15.3745 16.4467 16.4467 16.5404 16.5404 16.7367 16.7367 16.8463 16.8463 17.3256 17.3256 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 = 0.1000 0.2887 0.0748 ( 4395 PWs) bands (ev): -39.9011 -39.9011 -39.9010 -39.9010 -39.8326 -39.8326 -39.8324 -39.8324 -17.5469 -17.5469 -17.5461 -17.5461 -17.3720 -17.3720 -17.3713 -17.3713 -15.6064 -15.6064 -15.6049 -15.6049 -15.3807 -15.3807 -15.3797 -15.3797 -15.2487 -15.2487 -15.2479 -15.2479 -15.1295 -15.1295 -15.1282 -15.1282 3.7291 3.7291 3.7390 3.7390 8.0550 8.0550 8.1580 8.1580 9.7386 9.7386 10.0058 10.0058 10.3297 10.3297 10.4161 10.4161 11.0383 11.0383 11.1682 11.1682 12.7165 12.7165 12.8287 12.8287 13.1383 13.1383 13.1882 13.1882 13.9420 13.9420 14.1674 14.1674 14.8182 14.8182 14.9936 14.9936 15.7785 15.7785 16.2107 16.2107 16.6158 16.6158 16.6881 16.6881 16.9618 16.9618 17.2001 17.2001 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 0.9054 0.9054 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 ( 4367 PWs) bands (ev): -39.8666 -39.8666 -39.8666 -39.8666 -39.8174 -39.8174 -39.8173 -39.8173 -17.5800 -17.5800 -17.5789 -17.5789 -17.4714 -17.4714 -17.4704 -17.4704 -15.6387 -15.6387 -15.6367 -15.6367 -15.5158 -15.5158 -15.5145 -15.5145 -15.3287 -15.3287 -15.3271 -15.3271 -15.1664 -15.1664 -15.1641 -15.1641 3.9082 3.9082 3.9156 3.9156 8.5596 8.5596 9.2196 9.2196 9.3426 9.3426 10.3778 10.3778 10.6753 10.6753 10.6958 10.6958 10.8714 10.8714 11.2252 11.2252 12.3056 12.3056 12.3922 12.3922 13.1754 13.1754 13.3839 13.3839 13.3960 13.3960 13.6334 13.6334 15.2102 15.2102 15.3671 15.3671 16.0675 16.0675 16.6655 16.6655 16.6986 16.6986 17.3101 17.3101 17.4293 17.4293 17.8419 17.8419 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 0.4041 0.0748 ( 4363 PWs) bands (ev): -39.8666 -39.8666 -39.8665 -39.8665 -39.8174 -39.8174 -39.8172 -39.8172 -17.5797 -17.5797 -17.5792 -17.5792 -17.4711 -17.4711 -17.4706 -17.4706 -15.6382 -15.6382 -15.6372 -15.6372 -15.5155 -15.5155 -15.5148 -15.5148 -15.3285 -15.3285 -15.3274 -15.3274 -15.1658 -15.1658 -15.1646 -15.1646 3.9100 3.9100 3.9137 3.9137 8.6459 8.6459 8.8940 8.8940 9.7418 9.7418 10.1672 10.1672 10.6804 10.6804 10.6913 10.6913 10.9750 10.9750 11.1383 11.1383 12.3506 12.3506 12.3890 12.3890 13.2186 13.2186 13.3234 13.3234 13.4535 13.4535 13.5724 13.5724 15.2682 15.2682 15.3643 15.3643 16.1179 16.1179 16.4111 16.4111 16.8596 16.8596 17.1508 17.1508 17.5738 17.5738 17.7633 17.7633 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 ( 4350 PWs) bands (ev): -39.8425 -39.8425 -39.8425 -39.8425 -39.8107 -39.8107 -39.8107 -39.8107 -17.5941 -17.5941 -17.5932 -17.5932 -17.5454 -17.5454 -17.5447 -17.5447 -15.6548 -15.6548 -15.6535 -15.6535 -15.6058 -15.6058 -15.6048 -15.6048 -15.3611 -15.3611 -15.3591 -15.3591 -15.1903 -15.1903 -15.1882 -15.1882 3.9681 3.9681 3.9781 3.9781 8.9480 8.9480 9.2148 9.2148 10.2060 10.2060 10.5596 10.5596 10.6859 10.6859 10.8543 10.8543 10.9403 10.9403 11.4451 11.4451 12.0531 12.0531 12.1633 12.1633 12.4921 12.4921 12.7703 12.7703 13.5158 13.5158 13.6600 13.6600 15.3677 15.3677 15.7494 15.7494 16.3466 16.3466 16.7782 16.7782 17.1676 17.1676 17.7212 17.7212 17.9049 17.9049 18.2594 18.2594 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 0.0748 ( 4356 PWs) bands (ev): -39.8426 -39.8426 -39.8424 -39.8424 -39.8108 -39.8108 -39.8107 -39.8107 -17.5939 -17.5939 -17.5934 -17.5934 -17.5452 -17.5452 -17.5448 -17.5448 -15.6547 -15.6547 -15.6537 -15.6537 -15.6057 -15.6057 -15.6050 -15.6050 -15.3607 -15.3607 -15.3595 -15.3595 -15.1898 -15.1898 -15.1887 -15.1887 3.9706 3.9706 3.9756 3.9756 9.0039 9.0039 9.1346 9.1346 10.2882 10.2882 10.4492 10.4492 10.7362 10.7362 10.8109 10.8109 11.0883 11.0883 11.3297 11.3297 12.0812 12.0812 12.1366 12.1366 12.5528 12.5528 12.6884 12.6884 13.5666 13.5666 13.6416 13.6416 15.4452 15.4452 15.6552 15.6552 16.4106 16.4106 16.6366 16.6366 17.2929 17.2929 17.5454 17.5454 18.0652 18.0652 18.2664 18.2664 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 ( 4375 PWs) bands (ev): -39.8705 -39.8705 -39.8704 -39.8704 -39.8189 -39.8189 -39.8186 -39.8186 -17.5750 -17.5750 -17.5738 -17.5738 -17.4547 -17.4547 -17.4536 -17.4536 -15.6253 -15.6253 -15.6231 -15.6231 -15.4977 -15.4977 -15.4965 -15.4965 -15.3243 -15.3243 -15.3227 -15.3227 -15.1856 -15.1856 -15.1831 -15.1831 3.9153 3.9153 3.9208 3.9208 8.7300 8.7300 8.8341 8.8341 9.6912 9.6912 10.3542 10.3542 10.4197 10.4197 10.6780 10.6780 10.7019 10.7019 11.2681 11.2681 12.6973 12.6973 12.7257 12.7257 12.8939 12.8939 13.4643 13.4643 13.8345 13.8345 13.9500 13.9500 14.1336 14.1336 14.8774 14.8774 15.8404 15.8404 16.2911 16.2911 16.6705 16.6705 17.0810 17.0810 17.4853 17.4853 17.6726 17.6726 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 0.0748 ( 4363 PWs) bands (ev): -39.8705 -39.8705 -39.8703 -39.8703 -39.8187 -39.8187 -39.8187 -39.8187 -17.5747 -17.5747 -17.5741 -17.5741 -17.4544 -17.4544 -17.4539 -17.4539 -15.6248 -15.6248 -15.6235 -15.6235 -15.4974 -15.4974 -15.4967 -15.4967 -15.3243 -15.3243 -15.3228 -15.3228 -15.1851 -15.1851 -15.1836 -15.1836 3.9167 3.9167 3.9194 3.9194 8.7526 8.7526 8.8041 8.8041 9.7885 9.7885 10.0406 10.0406 10.6677 10.6677 10.6837 10.6837 10.7977 10.7977 11.1224 11.1224 12.6802 12.6802 12.7033 12.7033 13.0865 13.0865 13.4780 13.4780 13.5697 13.5697 13.7961 13.7961 14.4856 14.4856 14.8116 14.8116 15.9213 15.9213 16.3289 16.3289 16.5450 16.5450 16.9630 16.9630 17.5046 17.5046 17.6228 17.6228 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 ( 4349 PWs) bands (ev): -39.8427 -39.8427 -39.8426 -39.8426 -39.8107 -39.8107 -39.8104 -39.8104 -17.5934 -17.5934 -17.5925 -17.5925 -17.5275 -17.5275 -17.5267 -17.5267 -15.6506 -15.6506 -15.6490 -15.6490 -15.5762 -15.5762 -15.5756 -15.5756 -15.3801 -15.3801 -15.3778 -15.3778 -15.2350 -15.2350 -15.2327 -15.2327 4.0217 4.0217 4.0257 4.0257 9.2559 9.2559 9.6141 9.6141 9.7067 9.7067 10.3542 10.3542 10.5117 10.5117 10.8911 10.8911 10.9093 10.9093 11.4902 11.4902 12.5631 12.5631 12.7372 12.7372 12.8448 12.8448 13.1434 13.1434 13.5314 13.5314 13.6001 13.6001 14.3326 14.3326 14.8174 14.8174 16.0439 16.0439 16.4155 16.4155 16.5258 16.5258 17.3747 17.3747 17.6535 17.6535 17.7677 17.7677 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 0.0748 ( 4345 PWs) bands (ev): -39.8426 -39.8426 -39.8426 -39.8426 -39.8106 -39.8106 -39.8104 -39.8104 -17.5932 -17.5932 -17.5927 -17.5927 -17.5273 -17.5273 -17.5269 -17.5269 -15.6504 -15.6504 -15.6492 -15.6492 -15.5762 -15.5762 -15.5756 -15.5756 -15.3799 -15.3799 -15.3780 -15.3780 -15.2346 -15.2346 -15.2331 -15.2331 4.0227 4.0227 4.0247 4.0247 9.3117 9.3117 9.4596 9.4596 9.8739 9.8739 10.1102 10.1102 10.8061 10.8061 10.8909 10.8909 10.9438 10.9438 11.2853 11.2853 12.5943 12.5943 12.6703 12.6703 12.9931 12.9931 13.2020 13.2020 13.3805 13.3805 13.5894 13.5894 14.4780 14.4780 14.7231 14.7231 16.0805 16.0805 16.2706 16.2706 16.6337 16.6337 17.0554 17.0554 17.9254 17.9254 18.1179 18.1179 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 ( 4346 PWs) bands (ev): -39.8295 -39.8295 -39.8295 -39.8295 -39.8100 -39.8100 -39.8099 -39.8099 -17.5948 -17.5948 -17.5940 -17.5940 -17.5615 -17.5615 -17.5608 -17.5608 -15.6711 -15.6711 -15.6697 -15.6697 -15.5965 -15.5965 -15.5961 -15.5961 -15.3970 -15.3970 -15.3945 -15.3945 -15.2558 -15.2558 -15.2536 -15.2536 4.0511 4.0511 4.0565 4.0565 9.3938 9.3938 9.5560 9.5560 10.0813 10.0813 10.3683 10.3683 10.7298 10.7298 10.9161 10.9161 11.5001 11.5001 11.5727 11.5727 12.1420 12.1420 12.5663 12.5663 12.7153 12.7153 12.9428 12.9428 13.3723 13.3723 13.5993 13.5993 14.2675 14.2675 15.0299 15.0299 16.3530 16.3530 16.4756 16.4756 16.8748 16.8748 17.2492 17.2492 17.4768 17.4768 17.8469 17.8469 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 0.3991 0.3991 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 0.0748 ( 4367 PWs) bands (ev): -39.8298 -39.8298 -39.8297 -39.8297 -39.8101 -39.8101 -39.8100 -39.8100 -17.5947 -17.5947 -17.5941 -17.5941 -17.5614 -17.5614 -17.5609 -17.5609 -15.6710 -15.6710 -15.6699 -15.6699 -15.5965 -15.5965 -15.5961 -15.5961 -15.3968 -15.3968 -15.3948 -15.3948 -15.2554 -15.2554 -15.2540 -15.2540 4.0524 4.0524 4.0551 4.0551 9.4304 9.4304 9.5111 9.5111 10.1351 10.1351 10.2692 10.2692 10.8035 10.8035 10.8869 10.8869 11.5551 11.5551 11.6070 11.6070 12.1603 12.1603 12.3376 12.3376 12.7948 12.7948 12.8483 12.8483 13.5399 13.5399 13.6579 13.6579 14.3702 14.3702 14.7557 14.7557 16.3759 16.3759 16.4283 16.4283 16.9776 16.9776 17.1833 17.1833 17.8295 17.8295 17.8768 17.8768 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 ( 4360 PWs) bands (ev): -39.8234 -39.8234 -39.8233 -39.8233 -39.8113 -39.8113 -39.8110 -39.8110 -17.5959 -17.5959 -17.5951 -17.5951 -17.5628 -17.5628 -17.5621 -17.5621 -15.6824 -15.6824 -15.6810 -15.6810 -15.5799 -15.5799 -15.5799 -15.5799 -15.4112 -15.4112 -15.4082 -15.4082 -15.2946 -15.2946 -15.2921 -15.2921 4.0925 4.0925 4.0949 4.0949 9.7217 9.7217 9.7849 9.7849 9.8340 9.8340 10.0709 10.0709 11.0597 11.0597 11.1023 11.1023 11.2905 11.2905 11.8923 11.8923 12.3187 12.3187 12.6415 12.6415 13.0819 13.0819 13.1372 13.1372 13.4485 13.4485 13.5273 13.5273 13.6013 13.6013 14.7434 14.7434 15.8387 15.8387 16.6006 16.6006 16.7267 16.7267 16.8274 16.8274 17.1578 17.1578 17.7192 17.7192 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 0.0748 ( 4358 PWs) bands (ev): -39.8234 -39.8234 -39.8233 -39.8233 -39.8113 -39.8113 -39.8110 -39.8110 -17.5959 -17.5959 -17.5952 -17.5952 -17.5627 -17.5627 -17.5622 -17.5622 -15.6822 -15.6822 -15.6812 -15.6812 -15.5799 -15.5799 -15.5799 -15.5799 -15.4112 -15.4112 -15.4083 -15.4083 -15.2943 -15.2943 -15.2924 -15.2924 4.0931 4.0931 4.0943 4.0943 9.7473 9.7473 9.8001 9.8001 9.8476 9.8476 9.9828 9.9828 11.0698 11.0698 11.0913 11.0913 11.4520 11.4520 11.7545 11.7545 12.3960 12.3960 12.5515 12.5515 12.9875 12.9875 13.0277 13.0277 13.5121 13.5121 13.6039 13.6039 13.9138 13.9138 14.4489 14.4489 15.9285 15.9285 16.2222 16.2222 16.9258 16.9258 17.0444 17.0444 17.4362 17.4362 17.6616 17.6616 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 15.0243 ev ! total energy = -507.47229203 Ry Harris-Foulkes estimate = -507.47229203 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.57861691 Ry hartree contribution = 135.82376848 Ry xc contribution = -88.96709151 Ry ewald contribution = -346.75023796 Ry smearing contrib. (-TS) = -0.00011413 Ry convergence has been achieved in 9 iterations Writing output data file Nb2AlC.save init_run : 2.73s CPU 3.01s WALL ( 1 calls) electrons : 54.50s CPU 56.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.46s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 46.63s CPU 47.71s WALL ( 9 calls) sum_band : 6.86s CPU 6.93s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.01s CPU 1.05s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 532 calls) cegterg : 44.58s CPU 45.20s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.81s WALL ( 252 calls) addusdens : 0.56s CPU 0.57s WALL ( 9 calls) Called by *egterg: h_psi : 25.03s CPU 25.48s WALL ( 1158 calls) s_psi : 3.19s CPU 3.19s WALL ( 1158 calls) g_psi : 0.04s CPU 0.06s WALL ( 878 calls) cdiaghg : 13.46s CPU 13.56s WALL ( 1130 calls) cegterg:over : 1.76s CPU 1.86s WALL ( 878 calls) cegterg:upda : 1.32s CPU 1.44s WALL ( 878 calls) cegterg:last : 0.45s CPU 0.47s WALL ( 252 calls) cdiaghg:chol : 0.84s CPU 0.80s WALL ( 1130 calls) cdiaghg:inve : 0.55s CPU 0.56s WALL ( 1130 calls) cdiaghg:para : 0.99s CPU 1.01s WALL ( 2260 calls) Called by h_psi: h_psi:vloc : 19.24s CPU 19.62s WALL ( 1158 calls) h_psi:vnl : 5.72s CPU 5.78s WALL ( 1158 calls) add_vuspsi : 3.14s CPU 3.15s WALL ( 1158 calls) General routines calbec : 3.42s CPU 3.50s WALL ( 1410 calls) fft : 0.08s CPU 0.09s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 21.00s CPU 21.35s WALL ( 278356 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 7.40s CPU 7.66s WALL ( 278726 calls) PWSCF : 1m 1.18s CPU 1m 6.37s WALL This run was terminated on: 16:47:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=