Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:47: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 11 3 2109 829 129 Max 22 12 4 2131 850 152 Sum 757 421 121 76387 30183 5017 bravais-lattice index = 14 lattice parameter (alat) = 5.8109 a.u. unit-cell volume = 764.2572 (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 = 44.0000 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)= 5.810907 celldm(2)= 1.000000 celldm(3)= 4.497561 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 4.497561 ) 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 0.222343 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Ta 13.00 180.94790 Ta( 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 ) ( -2.2487805 ) 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 ) ( 2.2487805 ) 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 ) ( -2.2487805 ) 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 ) ( -2.2487805 ) 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 ) ( 2.2487805 ) 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 ) ( 2.2487805 ) 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 ) ( 2.2487805 ) 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 ) ( -2.2487805 ) 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 ) ( 2.2487805 ) 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 ) ( 2.2487805 ) 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 ) ( -2.2487805 ) 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 ) ( -2.2487805 ) 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 0.0741142), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0741142), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0741142), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0741142), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0741142), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0741142), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0741142), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0741142), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0741142), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0741142), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0741142), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0741142), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0741142), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0741142), 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: 76387 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 30183 G-vectors FFT dimensions: ( 25, 25, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 238, 80) NL pseudopotentials 0.42 Mb ( 119, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2129) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 238, 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) Initial potential from superposition of free atoms starting charge 65.99208, renormalised to 66.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 44.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 9.1 secs total energy = -596.74843264 Ry Harris-Foulkes estimate = -598.05066586 Ry estimated scf accuracy < 1.64219710 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.0 secs total energy = -596.17269775 Ry Harris-Foulkes estimate = -599.04013954 Ry estimated scf accuracy < 8.22725797 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.8 total cpu time spent up to now is 22.5 secs total energy = -597.55851730 Ry Harris-Foulkes estimate = -597.82233393 Ry estimated scf accuracy < 0.78428562 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.5 total cpu time spent up to now is 27.2 secs total energy = -597.66818779 Ry Harris-Foulkes estimate = -597.66970388 Ry estimated scf accuracy < 0.00473692 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 6.0 total cpu time spent up to now is 36.5 secs total energy = -597.67134452 Ry Harris-Foulkes estimate = -597.67170273 Ry estimated scf accuracy < 0.00090017 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.3 total cpu time spent up to now is 41.2 secs total energy = -597.67145316 Ry Harris-Foulkes estimate = -597.67146832 Ry estimated scf accuracy < 0.00004130 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-08, avg # of iterations = 2.8 total cpu time spent up to now is 46.3 secs total energy = -597.67146133 Ry Harris-Foulkes estimate = -597.67146143 Ry estimated scf accuracy < 0.00000060 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-10, avg # of iterations = 3.8 total cpu time spent up to now is 52.9 secs total energy = -597.67146166 Ry Harris-Foulkes estimate = -597.67146171 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 2.9 total cpu time spent up to now is 57.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3739 PWs) bands (ev): -51.9186 -51.9186 -51.9185 -51.9185 -51.8747 -51.8747 -51.8746 -51.8746 -24.7864 -24.7864 -24.7855 -24.7855 -24.6453 -24.6453 -24.6446 -24.6446 -16.4103 -16.4103 -16.4054 -16.4054 -15.9199 -15.9199 -15.9147 -15.9147 -15.8315 -15.8315 -15.8314 -15.8314 -15.7581 -15.7581 -15.7579 -15.7579 2.6503 2.6503 2.7458 2.7458 6.8390 6.8390 7.8557 7.8557 8.0988 8.0988 9.3459 9.3459 11.6327 11.6327 11.6373 11.6373 11.7206 11.7206 11.7257 11.7257 12.5045 12.5045 13.5518 13.5518 14.2577 14.2577 15.0165 15.0165 15.5231 15.5231 15.5506 15.5506 15.9239 15.9239 15.9513 15.9513 17.4060 17.4060 17.5050 17.5050 17.5676 17.5676 17.6978 17.6978 18.5446 18.5446 18.5733 18.5733 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 0.9996 0.9996 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 0.0741 ( 3757 PWs) bands (ev): -51.9186 -51.9186 -51.9186 -51.9186 -51.8747 -51.8747 -51.8747 -51.8747 -24.7863 -24.7863 -24.7860 -24.7860 -24.6453 -24.6453 -24.6449 -24.6449 -16.4091 -16.4091 -16.4069 -16.4069 -15.9187 -15.9187 -15.9160 -15.9160 -15.8316 -15.8316 -15.8316 -15.8316 -15.7581 -15.7581 -15.7580 -15.7580 2.6733 2.6733 2.7210 2.7210 6.9885 6.9885 7.3928 7.3928 8.6090 8.6090 9.1266 9.1266 11.6338 11.6338 11.6361 11.6361 11.7218 11.7218 11.7243 11.7243 12.7147 12.7147 13.1936 13.1936 14.5567 14.5567 14.8933 14.8933 15.5299 15.5299 15.5436 15.5436 15.9300 15.9300 15.9437 15.9437 17.4294 17.4294 17.4788 17.4788 17.5975 17.5975 17.6623 17.6623 18.5811 18.6076 18.6076 18.6709 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 0.9998 0.9998 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 ( 3747 PWs) bands (ev): -51.9136 -51.9136 -51.9136 -51.9136 -51.8716 -51.8716 -51.8716 -51.8716 -24.7959 -24.7959 -24.7951 -24.7951 -24.6615 -24.6615 -24.6610 -24.6610 -16.4125 -16.4125 -16.4080 -16.4080 -15.9543 -15.9543 -15.9499 -15.9499 -15.8666 -15.8666 -15.8660 -15.8660 -15.8038 -15.8038 -15.8036 -15.8036 2.8302 2.8302 2.9139 2.9139 7.0852 7.0852 7.9272 7.9272 8.4158 8.4158 9.5509 9.5509 11.0253 11.0253 11.4036 11.4036 11.7351 11.7351 11.7408 11.7408 12.9211 12.9211 13.4445 13.4445 14.3319 14.3319 15.0878 15.0878 15.1448 15.1448 15.2779 15.2779 16.0043 16.0043 16.0412 16.0412 16.6291 16.6291 17.1606 17.1606 17.2945 17.2945 17.4543 17.4543 18.4867 18.4867 18.7104 18.7104 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 0.9798 0.9798 0.7634 0.7634 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 0.0741 ( 3753 PWs) bands (ev): -51.9136 -51.9136 -51.9136 -51.9136 -51.8716 -51.8716 -51.8716 -51.8716 -24.7956 -24.7956 -24.7954 -24.7954 -24.6614 -24.6614 -24.6612 -24.6612 -16.4113 -16.4113 -16.4092 -16.4092 -15.9532 -15.9532 -15.9510 -15.9510 -15.8665 -15.8665 -15.8662 -15.8662 -15.8038 -15.8038 -15.8037 -15.8037 2.8505 2.8505 2.8923 2.8923 7.2212 7.2212 7.5826 7.5826 8.8142 8.8142 9.3161 9.3161 11.1493 11.1493 11.3325 11.3325 11.7360 11.7360 11.7387 11.7387 13.0111 13.0111 13.2541 13.2541 14.5843 14.5843 14.9653 14.9653 15.1528 15.1528 15.1946 15.1946 16.0124 16.0124 16.0314 16.0314 16.7833 16.7833 17.0461 17.0461 17.3247 17.3247 17.4049 17.4049 18.5403 18.5403 18.6517 18.6518 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 0.9640 0.9640 0.8684 0.8684 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 ( 3745 PWs) bands (ev): -51.9003 -51.9003 -51.9002 -51.9002 -51.8638 -51.8638 -51.8637 -51.8637 -24.8201 -24.8201 -24.8195 -24.8195 -24.7046 -24.7046 -24.7042 -24.7042 -16.4228 -16.4228 -16.4193 -16.4193 -16.0768 -16.0768 -16.0742 -16.0742 -15.9628 -15.9628 -15.9624 -15.9624 -15.8731 -15.8731 -15.8716 -15.8716 3.2803 3.2803 3.3323 3.3323 7.7209 7.7209 8.1885 8.1885 9.1649 9.1649 10.0820 10.0820 10.2624 10.2624 10.9509 10.9509 11.8096 11.8096 11.8215 11.8215 12.9238 12.9238 13.4627 13.4627 13.9655 13.9655 14.1785 14.1785 14.6370 14.6370 15.4424 15.4424 15.9428 15.9428 16.5249 16.5249 16.6188 16.6188 16.8805 16.8805 17.4356 17.4356 17.5741 17.5741 18.2366 18.2366 18.7782 18.7782 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 0.0000 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 0.0741 ( 3749 PWs) bands (ev): -51.9003 -51.9003 -51.9002 -51.9002 -51.8638 -51.8638 -51.8637 -51.8637 -24.8200 -24.8200 -24.8197 -24.8197 -24.7046 -24.7046 -24.7042 -24.7042 -16.4219 -16.4219 -16.4202 -16.4202 -16.0762 -16.0762 -16.0748 -16.0748 -15.9627 -15.9627 -15.9625 -15.9625 -15.8728 -15.8728 -15.8720 -15.8720 3.2931 3.2931 3.3191 3.3191 7.8118 7.8118 8.0349 8.0349 9.3744 9.3744 9.7663 9.7663 10.5357 10.5357 10.8219 10.8219 11.8118 11.8118 11.8175 11.8175 13.0598 13.0598 13.3188 13.3188 14.0475 14.0475 14.1444 14.1444 14.7648 14.7648 15.1210 15.1210 16.2481 16.2481 16.5156 16.5156 16.6063 16.6063 16.7411 16.7411 17.4660 17.4660 17.5353 17.5353 18.3745 18.3745 18.6399 18.6399 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 ( 3759 PWs) bands (ev): -51.8831 -51.8831 -51.8830 -51.8830 -51.8547 -51.8547 -51.8547 -51.8547 -24.8485 -24.8485 -24.8480 -24.8480 -24.7608 -24.7608 -24.7604 -24.7604 -16.4517 -16.4517 -16.4493 -16.4493 -16.2500 -16.2500 -16.2484 -16.2484 -16.0735 -16.0735 -16.0722 -16.0722 -15.9138 -15.9138 -15.9117 -15.9117 3.7699 3.7699 3.7899 3.7899 8.2379 8.2379 8.9907 8.9907 9.2086 9.2086 10.4768 10.4768 10.6888 10.6888 10.8480 10.8480 11.7967 11.7967 11.8147 11.8147 12.6799 12.6799 13.1247 13.1247 13.3142 13.3142 13.7960 13.7960 14.4900 14.4900 14.6679 14.6679 16.6751 16.6751 16.8258 16.8258 17.1652 17.1652 17.3993 17.3993 17.7082 17.7082 18.3939 18.3939 18.5305 18.5305 18.6683 18.6683 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 0.0741 ( 3761 PWs) bands (ev): -51.8831 -51.8831 -51.8831 -51.8831 -51.8547 -51.8547 -51.8547 -51.8547 -24.8483 -24.8483 -24.8482 -24.8482 -24.7608 -24.7608 -24.7605 -24.7605 -16.4510 -16.4510 -16.4499 -16.4499 -16.2497 -16.2497 -16.2488 -16.2488 -16.0731 -16.0731 -16.0726 -16.0726 -15.9134 -15.9134 -15.9122 -15.9122 3.7749 3.7749 3.7849 3.7849 8.3388 8.3388 8.6291 8.6291 9.6763 9.6763 10.2183 10.2183 10.7322 10.7322 10.7949 10.7949 11.8000 11.8000 11.8084 11.8084 12.8360 12.8360 13.0377 13.0377 13.4355 13.4355 13.6751 13.6751 14.5333 14.5333 14.6231 14.6231 16.6783 16.6783 16.7483 16.7483 17.2131 17.2131 17.3291 17.3291 17.8947 17.8947 18.2998 18.2998 18.4576 18.4576 18.5508 18.5508 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 ( 3760 PWs) bands (ev): -51.8679 -51.8679 -51.8679 -51.8679 -51.8486 -51.8486 -51.8486 -51.8486 -24.8677 -24.8677 -24.8673 -24.8673 -24.8108 -24.8108 -24.8104 -24.8104 -16.4892 -16.4892 -16.4880 -16.4880 -16.4019 -16.4019 -16.4007 -16.4007 -16.1280 -16.1280 -16.1263 -16.1263 -15.9433 -15.9433 -15.9412 -15.9412 4.0812 4.0812 4.0924 4.0924 8.5150 8.5150 8.8969 8.8969 10.2154 10.2154 10.9022 10.9022 11.0058 11.0058 11.1117 11.1117 11.7250 11.7250 11.7436 11.7436 12.5057 12.5057 12.6247 12.6247 13.5369 13.5369 13.5786 13.5786 13.7977 13.7977 14.0154 14.0154 16.8092 16.8092 17.4228 17.4228 17.6521 17.6521 17.7567 17.7567 18.1776 18.1776 18.2474 18.2474 18.9311 18.9311 19.3075 19.3075 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 0.0741 ( 3773 PWs) bands (ev): -51.8680 -51.8680 -51.8679 -51.8679 -51.8486 -51.8486 -51.8486 -51.8486 -24.8677 -24.8677 -24.8675 -24.8675 -24.8108 -24.8108 -24.8105 -24.8105 -16.4890 -16.4890 -16.4883 -16.4883 -16.4016 -16.4016 -16.4011 -16.4011 -16.1277 -16.1277 -16.1269 -16.1269 -15.9428 -15.9428 -15.9417 -15.9417 4.0840 4.0840 4.0895 4.0895 8.5906 8.5906 8.7752 8.7752 10.4155 10.4155 10.7625 10.7625 11.0197 11.0197 11.0610 11.0610 11.7289 11.7289 11.7387 11.7387 12.5356 12.5356 12.5938 12.5938 13.5367 13.5367 13.5822 13.5822 13.8592 13.8592 13.9779 13.9779 16.9623 16.9623 17.2951 17.2951 17.6931 17.6931 17.8273 17.8273 17.9844 17.9844 18.0742 18.0742 19.0955 19.0955 19.3255 19.3255 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 ( 3788 PWs) bands (ev): -51.8615 -51.8615 -51.8615 -51.8615 -51.8470 -51.8470 -51.8470 -51.8470 -24.8727 -24.8727 -24.8722 -24.8722 -24.8329 -24.8329 -24.8325 -24.8325 -16.4900 -16.4900 -16.4891 -16.4891 -16.4795 -16.4795 -16.4784 -16.4784 -16.1398 -16.1398 -16.1382 -16.1382 -15.9553 -15.9553 -15.9533 -15.9533 4.1745 4.1745 4.1878 4.1878 8.6092 8.6092 8.7950 8.7950 10.7661 10.7661 11.0046 11.0046 11.5081 11.5081 11.5908 11.5908 11.6891 11.6891 11.9425 11.9425 12.0199 12.0199 12.3868 12.3868 12.6535 12.6535 12.9375 12.9375 14.1486 14.1486 14.2300 14.2300 16.6452 16.6452 17.6290 17.6290 17.8801 17.8801 17.9488 17.9488 18.1056 18.1056 18.5053 18.5053 19.2289 19.2289 19.6781 19.6782 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 0.0741 ( 3784 PWs) bands (ev): -51.8615 -51.8615 -51.8615 -51.8615 -51.8469 -51.8469 -51.8469 -51.8469 -24.8725 -24.8725 -24.8722 -24.8722 -24.8327 -24.8327 -24.8326 -24.8326 -16.4898 -16.4898 -16.4893 -16.4893 -16.4792 -16.4792 -16.4786 -16.4786 -16.1394 -16.1394 -16.1386 -16.1386 -15.9547 -15.9547 -15.9538 -15.9538 4.1778 4.1778 4.1844 4.1844 8.6522 8.6522 8.7448 8.7448 10.8138 10.8138 10.9289 10.9289 11.5554 11.5554 11.5863 11.5863 11.7345 11.7345 11.8666 11.8666 12.1498 12.1498 12.3447 12.3447 12.6801 12.6801 12.8100 12.8100 14.1647 14.1647 14.2040 14.2040 16.9493 16.9493 17.4990 17.4990 17.8547 17.8547 17.9689 17.9689 18.0216 18.0216 18.2908 18.2908 19.4118 19.4118 19.6130 19.6130 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 ( 3764 PWs) bands (ev): -51.9045 -51.9045 -51.9044 -51.9044 -51.8662 -51.8662 -51.8661 -51.8661 -24.8127 -24.8127 -24.8122 -24.8122 -24.6912 -24.6912 -24.6908 -24.6908 -16.4181 -16.4181 -16.4143 -16.4143 -16.0355 -16.0355 -16.0326 -16.0326 -15.9285 -15.9285 -15.9281 -15.9281 -15.8629 -15.8629 -15.8619 -15.8619 3.1460 3.1460 3.2076 3.2076 7.5427 7.5427 8.0808 8.0808 8.9836 8.9836 9.9272 9.9272 10.4189 10.4189 11.0646 11.0646 11.6766 11.6766 11.7727 11.7727 13.1730 13.1730 13.4070 13.4070 14.4098 14.4098 14.4156 14.4156 14.5033 14.5033 15.4579 15.4579 16.0184 16.0184 16.2068 16.2068 16.3589 16.3589 16.9359 16.9359 17.1129 17.1129 17.4651 17.4651 18.5312 18.5312 18.8798 18.8798 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 0.9451 0.9451 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 0.0741 ( 3743 PWs) bands (ev): -51.9044 -51.9044 -51.9044 -51.9044 -51.8661 -51.8661 -51.8661 -51.8661 -24.8125 -24.8125 -24.8122 -24.8122 -24.6910 -24.6910 -24.6907 -24.6907 -16.4170 -16.4170 -16.4151 -16.4151 -16.0347 -16.0347 -16.0332 -16.0332 -15.9284 -15.9284 -15.9280 -15.9280 -15.8626 -15.8626 -15.8620 -15.8620 3.1610 3.1610 3.1919 3.1919 7.6449 7.6449 7.8989 7.8989 9.2199 9.2199 9.6446 9.6446 10.6527 10.6527 10.9441 10.9441 11.7030 11.7030 11.7606 11.7606 13.2106 13.2106 13.3211 13.3211 14.4244 14.4244 14.4462 14.4462 14.6859 14.6859 15.1505 15.1505 16.0418 16.0418 16.1455 16.1455 16.6701 16.6701 16.9362 16.9362 17.1016 17.1016 17.2823 17.2823 18.6167 18.6167 18.7896 18.7896 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 0.7543 0.7543 0.0015 0.0015 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 ( 3750 PWs) bands (ev): -51.8891 -51.8891 -51.8891 -51.8891 -51.8577 -51.8577 -51.8577 -51.8577 -24.8389 -24.8389 -24.8384 -24.8384 -24.7408 -24.7408 -24.7402 -24.7402 -16.4341 -16.4341 -16.4314 -16.4314 -16.1843 -16.1843 -16.1824 -16.1824 -16.0378 -16.0378 -16.0369 -16.0369 -15.9144 -15.9144 -15.9123 -15.9123 3.6177 3.6177 3.6466 3.6466 8.2254 8.2254 8.5208 8.5208 9.5732 9.5732 10.1392 10.1392 10.5059 10.5059 10.7839 10.7839 11.4690 11.4690 11.7627 11.7627 13.0691 13.0691 13.5351 13.5351 13.5858 13.5858 13.9294 13.9294 14.5338 14.5338 15.0691 15.0691 15.7824 15.7824 16.2574 16.2574 16.4773 16.4773 17.5731 17.5731 17.7983 17.7983 18.0440 18.0440 18.0926 18.0926 18.6703 18.6703 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 0.0741 ( 3751 PWs) bands (ev): -51.8891 -51.8891 -51.8891 -51.8891 -51.8577 -51.8577 -51.8577 -51.8577 -24.8388 -24.8388 -24.8386 -24.8386 -24.7406 -24.7406 -24.7404 -24.7404 -16.4334 -16.4334 -16.4320 -16.4320 -16.1838 -16.1838 -16.1828 -16.1828 -16.0377 -16.0377 -16.0370 -16.0370 -15.9139 -15.9139 -15.9128 -15.9128 3.6249 3.6249 3.6394 3.6394 8.2849 8.2849 8.4299 8.4299 9.7169 9.7169 10.0021 10.0021 10.5565 10.5565 10.7173 10.7173 11.5568 11.5568 11.7096 11.7096 13.1615 13.1615 13.3678 13.3678 13.7004 13.7004 13.8349 13.8349 14.7188 14.7188 14.9874 14.9874 15.7809 15.7809 15.9727 15.9727 16.8647 16.8647 17.3319 17.3319 17.9009 17.9009 18.0127 18.0127 18.1924 18.1924 18.4927 18.4927 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 0.9980 0.9980 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 ( 3767 PWs) bands (ev): -51.8728 -51.8728 -51.8728 -51.8728 -51.8503 -51.8503 -51.8503 -51.8503 -24.8624 -24.8624 -24.8622 -24.8622 -24.7940 -24.7940 -24.7936 -24.7936 -16.4659 -16.4659 -16.4643 -16.4643 -16.3394 -16.3394 -16.3381 -16.3381 -16.1236 -16.1236 -16.1221 -16.1221 -15.9549 -15.9549 -15.9527 -15.9527 4.0124 4.0124 4.0224 4.0224 8.5966 8.5966 9.2084 9.2084 9.5988 9.5988 10.6636 10.6636 10.9374 10.9374 11.0435 11.0435 11.3460 11.3460 11.7386 11.7386 12.7766 12.7766 13.0141 13.0141 13.6911 13.6911 13.8662 13.8662 14.0942 14.0942 14.3119 14.3119 16.0920 16.0920 16.2997 16.2997 17.1123 17.1123 17.6953 17.6953 17.7994 17.7994 18.4745 18.4745 18.7474 18.7474 19.1151 19.1151 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 0.0716 0.0716 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 0.0741 ( 3768 PWs) bands (ev): -51.8729 -51.8729 -51.8728 -51.8728 -51.8503 -51.8503 -51.8503 -51.8503 -24.8623 -24.8623 -24.8622 -24.8622 -24.7939 -24.7939 -24.7938 -24.7938 -16.4656 -16.4656 -16.4647 -16.4647 -16.3391 -16.3391 -16.3385 -16.3385 -16.1233 -16.1233 -16.1224 -16.1224 -15.9543 -15.9543 -15.9532 -15.9532 4.0149 4.0149 4.0199 4.0199 8.6874 8.6874 8.9434 8.9434 9.9544 9.9544 10.4302 10.4302 10.9428 10.9428 11.0078 11.0078 11.4725 11.4725 11.6552 11.6552 12.8724 12.8724 12.9856 12.9856 13.7102 13.7102 13.8001 13.8001 14.1504 14.1504 14.2605 14.2605 16.1757 16.1757 16.3127 16.3127 17.1076 17.1076 17.4141 17.4141 17.9599 17.9599 18.3241 18.3241 18.9022 18.9022 19.1700 19.1700 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 3774 PWs) bands (ev): -51.8615 -51.8615 -51.8615 -51.8615 -51.8470 -51.8470 -51.8469 -51.8469 -24.8729 -24.8729 -24.8727 -24.8727 -24.8315 -24.8315 -24.8310 -24.8310 -16.4912 -16.4912 -16.4901 -16.4901 -16.4431 -16.4431 -16.4421 -16.4421 -16.1563 -16.1563 -16.1546 -16.1546 -15.9807 -15.9807 -15.9787 -15.9787 4.2028 4.2028 4.2127 4.2127 8.7807 8.7807 9.0029 9.0029 10.6956 10.6956 10.9502 10.9502 11.1201 11.1201 11.3176 11.3176 11.4112 11.4112 11.9018 11.9018 12.5794 12.5794 12.7207 12.7207 13.0934 13.0934 13.3090 13.3090 14.0224 14.0224 14.1761 14.1761 16.2496 16.2496 16.6212 16.6212 17.1289 17.1289 17.7991 17.7991 18.2931 18.2931 18.8961 18.8961 19.1914 19.1914 19.2836 19.2836 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 0.0741 ( 3765 PWs) bands (ev): -51.8615 -51.8615 -51.8615 -51.8615 -51.8469 -51.8469 -51.8469 -51.8469 -24.8728 -24.8728 -24.8727 -24.8727 -24.8313 -24.8313 -24.8310 -24.8310 -16.4910 -16.4910 -16.4902 -16.4902 -16.4429 -16.4429 -16.4423 -16.4423 -16.1559 -16.1559 -16.1549 -16.1549 -15.9802 -15.9802 -15.9791 -15.9791 4.2052 4.2052 4.2102 4.2102 8.8301 8.8301 8.9403 8.9403 10.7638 10.7638 10.8996 10.8996 11.1290 11.1290 11.2541 11.2541 11.5568 11.5568 11.7921 11.7921 12.6111 12.6111 12.6804 12.6804 13.1494 13.1494 13.2539 13.2539 14.0570 14.0570 14.1542 14.1542 16.3235 16.3235 16.5759 16.5759 17.2077 17.2077 17.5860 17.5860 18.4074 18.4074 18.7625 18.7625 19.3712 19.3712 19.5040 19.5040 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 ( 3768 PWs) bands (ev): -51.8746 -51.8746 -51.8746 -51.8746 -51.8510 -51.8510 -51.8510 -51.8510 -24.8603 -24.8603 -24.8599 -24.8599 -24.7875 -24.7875 -24.7870 -24.7870 -16.4486 -16.4486 -16.4467 -16.4467 -16.3106 -16.3106 -16.3095 -16.3095 -16.1214 -16.1214 -16.1199 -16.1199 -15.9754 -15.9754 -15.9732 -15.9732 3.9928 3.9928 4.0021 4.0021 8.8817 8.8817 9.1254 9.1254 9.6355 9.6355 10.5104 10.5104 10.6575 10.6575 11.0128 11.0128 11.1357 11.1357 11.7349 11.7349 13.2166 13.2166 13.3220 13.3220 13.3660 13.3660 14.2671 14.2671 14.5315 14.5315 14.7096 14.7096 14.9278 14.9278 15.7291 15.7291 16.8914 16.8914 17.2338 17.2338 17.7567 17.7567 18.1756 18.1756 18.7728 18.7728 19.1379 19.1379 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 0.0741 ( 3772 PWs) bands (ev): -51.8746 -51.8746 -51.8746 -51.8746 -51.8510 -51.8510 -51.8510 -51.8510 -24.8602 -24.8602 -24.8600 -24.8600 -24.7874 -24.7874 -24.7872 -24.7872 -16.4482 -16.4482 -16.4471 -16.4471 -16.3103 -16.3103 -16.3098 -16.3098 -16.1213 -16.1213 -16.1200 -16.1200 -15.9750 -15.9750 -15.9737 -15.9737 3.9951 3.9951 3.9998 3.9998 8.9234 8.9234 9.0375 9.0375 9.8079 9.8079 10.1660 10.1660 10.8786 10.8786 11.0166 11.0166 11.2577 11.2577 11.5862 11.5862 13.2014 13.2014 13.2210 13.2210 13.6517 13.6517 14.1023 14.1023 14.3814 14.3814 14.6249 14.6249 15.2803 15.2803 15.6651 15.6651 16.9160 16.9160 17.3274 17.3274 17.5571 17.5571 18.0643 18.0643 18.8167 18.8167 19.0427 19.0427 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 ( 3782 PWs) bands (ev): -51.8615 -51.8615 -51.8615 -51.8615 -51.8469 -51.8469 -51.8469 -51.8469 -24.8737 -24.8737 -24.8733 -24.8733 -24.8293 -24.8293 -24.8291 -24.8291 -16.4723 -16.4723 -16.4710 -16.4710 -16.3980 -16.3980 -16.3974 -16.3974 -16.1821 -16.1821 -16.1801 -16.1801 -16.0304 -16.0304 -16.0284 -16.0284 4.2493 4.2493 4.2534 4.2534 9.2198 9.2198 9.4917 9.4917 10.0041 10.0041 10.6384 10.6384 10.9732 10.9732 11.2660 11.2660 11.3422 11.3422 11.9106 11.9106 13.2128 13.2128 13.2486 13.2486 13.4927 13.4927 13.6963 13.6963 14.1283 14.1283 14.3522 14.3522 15.0884 15.0884 15.6202 15.6202 16.8549 16.8549 17.3786 17.3786 17.6375 17.6375 18.3270 18.3270 18.7040 18.7040 18.7962 18.7962 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 0.0741 ( 3781 PWs) bands (ev): -51.8615 -51.8615 -51.8615 -51.8615 -51.8470 -51.8470 -51.8469 -51.8469 -24.8735 -24.8735 -24.8734 -24.8734 -24.8293 -24.8293 -24.8291 -24.8291 -16.4721 -16.4721 -16.4712 -16.4712 -16.3980 -16.3980 -16.3975 -16.3975 -16.1818 -16.1818 -16.1802 -16.1802 -16.0300 -16.0300 -16.0287 -16.0287 4.2503 4.2503 4.2524 4.2524 9.2706 9.2706 9.3996 9.3996 10.1404 10.1404 10.4155 10.4155 11.1665 11.1665 11.2601 11.2601 11.4218 11.4218 11.7331 11.7331 13.1989 13.1989 13.2285 13.2285 13.6164 13.6164 13.7929 13.7929 14.0237 14.0237 14.2375 14.2375 15.2523 15.2523 15.5338 15.5338 16.9744 16.9744 17.1926 17.1926 17.6572 17.6572 18.0374 18.0374 18.9254 18.9254 19.3451 19.3451 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 ( 3786 PWs) bands (ev): -51.8555 -51.8555 -51.8554 -51.8554 -51.8465 -51.8465 -51.8464 -51.8464 -24.8754 -24.8754 -24.8752 -24.8752 -24.8487 -24.8487 -24.8482 -24.8482 -16.4921 -16.4921 -16.4910 -16.4910 -16.4212 -16.4212 -16.4206 -16.4206 -16.2020 -16.2020 -16.2000 -16.2000 -16.0532 -16.0532 -16.0512 -16.0512 4.3342 4.3342 4.3393 4.3393 9.2754 9.2754 9.4170 9.4170 10.4098 10.4098 10.6456 10.6456 11.2316 11.2316 11.3515 11.3515 11.9782 11.9782 12.0935 12.0935 12.6193 12.6193 13.0979 13.0979 13.3245 13.3245 13.6097 13.6097 13.9572 13.9572 14.2113 14.2113 15.0173 15.0173 15.9034 15.9034 17.1158 17.1158 17.3495 17.3495 18.0234 18.0234 18.3964 18.3964 18.5537 18.5537 18.8614 18.8614 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 0.0741 ( 3778 PWs) bands (ev): -51.8555 -51.8555 -51.8554 -51.8554 -51.8464 -51.8464 -51.8464 -51.8464 -24.8754 -24.8754 -24.8752 -24.8752 -24.8486 -24.8486 -24.8482 -24.8482 -16.4920 -16.4920 -16.4911 -16.4911 -16.4210 -16.4210 -16.4206 -16.4206 -16.2018 -16.2018 -16.2001 -16.2001 -16.0529 -16.0529 -16.0515 -16.0515 4.3354 4.3354 4.3380 4.3380 9.3076 9.3076 9.3789 9.3789 10.4607 10.4607 10.5757 10.5757 11.2725 11.2725 11.3299 11.3299 12.0184 12.0184 12.1212 12.1212 12.6589 12.6589 12.8705 12.8705 13.4112 13.4112 13.5078 13.5078 14.1152 14.1152 14.2619 14.2619 15.1336 15.1336 15.5798 15.5798 17.2539 17.2539 17.3674 17.3674 18.0239 18.0239 18.2195 18.2195 18.8830 18.8830 19.0348 19.0348 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 ( 3782 PWs) bands (ev): -51.8525 -51.8525 -51.8524 -51.8524 -51.8469 -51.8469 -51.8469 -51.8469 -24.8756 -24.8756 -24.8753 -24.8753 -24.8556 -24.8556 -24.8554 -24.8554 -16.4912 -16.4912 -16.4900 -16.4900 -16.3933 -16.3933 -16.3933 -16.3933 -16.2256 -16.2256 -16.2231 -16.2231 -16.0974 -16.0974 -16.0953 -16.0953 4.3932 4.3932 4.3952 4.3952 9.6850 9.6850 9.7877 9.7877 10.0092 10.0092 10.2480 10.2480 11.4782 11.4782 11.5093 11.5093 11.8583 11.8583 12.3549 12.3549 12.9619 12.9619 13.2812 13.2812 13.5446 13.5446 13.8093 13.8093 14.0355 14.0355 14.1471 14.1471 14.3559 14.3559 15.5678 15.5678 16.6542 16.6542 17.5955 17.5955 17.7322 17.7322 18.0067 18.0067 18.2394 18.2394 18.5509 18.5509 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 0.0741 ( 3795 PWs) bands (ev): -51.8525 -51.8525 -51.8525 -51.8525 -51.8469 -51.8469 -51.8469 -51.8469 -24.8756 -24.8756 -24.8754 -24.8754 -24.8557 -24.8557 -24.8555 -24.8555 -16.4911 -16.4911 -16.4902 -16.4902 -16.3933 -16.3933 -16.3933 -16.3933 -16.2257 -16.2257 -16.2233 -16.2233 -16.0972 -16.0972 -16.0956 -16.0956 4.3936 4.3936 4.3948 4.3948 9.7032 9.7032 9.7631 9.7631 10.0639 10.0639 10.1826 10.1826 11.4851 11.4851 11.5019 11.5019 11.9775 11.9775 12.2500 12.2500 13.0341 13.0341 13.1880 13.1880 13.4960 13.4960 13.6970 13.6970 14.0944 14.0944 14.1829 14.1829 14.6680 14.6680 15.2534 15.2534 16.7869 16.7869 17.1944 17.1944 18.0429 18.0429 18.1050 18.1050 18.3620 18.3620 18.7691 18.7691 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 16.0571 ev ! total energy = -597.67146168 Ry Harris-Foulkes estimate = -597.67146168 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.90050249 Ry hartree contribution = 133.25714585 Ry xc contribution = -178.20402981 Ry ewald contribution = -347.82392844 Ry smearing contrib. (-TS) = -0.00014678 Ry convergence has been achieved in 9 iterations Writing output data file Ta2AlC.save init_run : 2.06s CPU 2.17s WALL ( 1 calls) electrons : 51.77s CPU 53.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.80s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 44.08s CPU 45.55s WALL ( 9 calls) sum_band : 6.66s CPU 6.72s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.01s CPU 1.04s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 532 calls) cegterg : 42.12s CPU 42.63s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.78s WALL ( 252 calls) addusdens : 0.55s CPU 0.56s WALL ( 9 calls) Called by *egterg: h_psi : 23.38s CPU 23.80s WALL ( 1125 calls) s_psi : 3.07s CPU 3.04s WALL ( 1125 calls) g_psi : 0.05s CPU 0.05s WALL ( 845 calls) cdiaghg : 13.05s CPU 13.19s WALL ( 1097 calls) cegterg:over : 1.50s CPU 1.59s WALL ( 845 calls) cegterg:upda : 1.32s CPU 1.23s WALL ( 845 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 252 calls) cdiaghg:chol : 0.84s CPU 0.78s WALL ( 1097 calls) cdiaghg:inve : 0.54s CPU 0.54s WALL ( 1097 calls) cdiaghg:para : 0.88s CPU 0.98s WALL ( 2194 calls) Called by h_psi: h_psi:vloc : 17.89s CPU 18.17s WALL ( 1125 calls) h_psi:vnl : 5.41s CPU 5.56s WALL ( 1125 calls) add_vuspsi : 3.06s CPU 3.05s WALL ( 1125 calls) General routines calbec : 3.19s CPU 3.36s WALL ( 1377 calls) fft : 0.08s CPU 0.09s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 19.50s CPU 19.82s WALL ( 274524 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 7.25s CPU 7.44s WALL ( 274894 calls) PWSCF : 0m57.68s CPU 1m 3.38s WALL This run was terminated on: 16:48:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=