Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 8:52 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 28 23 6 2118 1488 226 Max 29 24 7 2135 1521 237 Sum 1039 835 241 76665 54321 8345 bravais-lattice index = 14 lattice parameter (alat) = 6.1257 a.u. unit-cell volume = 561.9104 (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 = 80.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.125736 celldm(2)= 1.000000 celldm(3)= 2.822680 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.822680 ) 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 0.354273 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Cr 14.00 51.99610 Cr( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( 1.4113401 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4113401 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4113401 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4113401 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4113401 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4113401 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4113401 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4113401 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4113401 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4113401 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4113401 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4113401 ) 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 0.1180911), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.1180911), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.1180911), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.1180911), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.1180911), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.1180911), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.1180911), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.1180911), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.1180911), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.1180911), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.1180911), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.1180911), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.1180911), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.1180911), 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: 76665 G-vectors FFT dimensions: ( 40, 40, 120) Smooth grid: 54321 G-vectors FFT dimensions: ( 36, 36, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 394, 80) NL pseudopotentials 0.58 Mb ( 197, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2131) G-vector shells 0.01 Mb ( 1062) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 394, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.47 Mb ( 192, 2, 80) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 65.99187, renormalised to 66.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 10.2 secs total energy = -580.93187068 Ry Harris-Foulkes estimate = -590.04363099 Ry estimated scf accuracy < 10.81376485 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 20.5 secs total energy = -581.29614085 Ry Harris-Foulkes estimate = -609.33414480 Ry estimated scf accuracy < 92.59363937 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 28.1 secs total energy = -588.15772701 Ry Harris-Foulkes estimate = -588.39318568 Ry estimated scf accuracy < 1.16468042 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.9 total cpu time spent up to now is 34.2 secs total energy = -588.24819199 Ry Harris-Foulkes estimate = -588.26766675 Ry estimated scf accuracy < 0.10551306 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 6.4 total cpu time spent up to now is 43.7 secs total energy = -588.26773000 Ry Harris-Foulkes estimate = -588.30122553 Ry estimated scf accuracy < 0.17001979 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.1 total cpu time spent up to now is 48.1 secs total energy = -588.27355435 Ry Harris-Foulkes estimate = -588.27705401 Ry estimated scf accuracy < 0.01288125 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 5.8 total cpu time spent up to now is 57.7 secs total energy = -588.28070911 Ry Harris-Foulkes estimate = -588.28320038 Ry estimated scf accuracy < 0.02585631 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 1.0 total cpu time spent up to now is 62.2 secs total energy = -588.28049488 Ry Harris-Foulkes estimate = -588.28108365 Ry estimated scf accuracy < 0.01106058 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 1.4 total cpu time spent up to now is 66.8 secs total energy = -588.27939607 Ry Harris-Foulkes estimate = -588.28064121 Ry estimated scf accuracy < 0.00671027 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.2 total cpu time spent up to now is 71.7 secs total energy = -588.27971922 Ry Harris-Foulkes estimate = -588.27984410 Ry estimated scf accuracy < 0.00044211 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 5.4 total cpu time spent up to now is 81.5 secs total energy = -588.28060823 Ry Harris-Foulkes estimate = -588.28064968 Ry estimated scf accuracy < 0.00175402 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 86.0 secs total energy = -588.28052521 Ry Harris-Foulkes estimate = -588.28060973 Ry estimated scf accuracy < 0.00147668 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 90.4 secs total energy = -588.28043539 Ry Harris-Foulkes estimate = -588.28053218 Ry estimated scf accuracy < 0.00094343 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 3.4 total cpu time spent up to now is 95.7 secs total energy = -588.28045148 Ry Harris-Foulkes estimate = -588.28046602 Ry estimated scf accuracy < 0.00022335 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 1.9 total cpu time spent up to now is 100.4 secs total energy = -588.28043781 Ry Harris-Foulkes estimate = -588.28045675 Ry estimated scf accuracy < 0.00012308 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 4.4 total cpu time spent up to now is 106.3 secs total energy = -588.28044910 Ry Harris-Foulkes estimate = -588.28045149 Ry estimated scf accuracy < 0.00000550 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 5.4 total cpu time spent up to now is 115.3 secs total energy = -588.28045223 Ry Harris-Foulkes estimate = -588.28046037 Ry estimated scf accuracy < 0.00004045 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 5.2 total cpu time spent up to now is 122.9 secs total energy = -588.28045551 Ry Harris-Foulkes estimate = -588.28045562 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 5.5 total cpu time spent up to now is 132.1 secs total energy = -588.28045550 Ry Harris-Foulkes estimate = -588.28045601 Ry estimated scf accuracy < 0.00000251 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 5.1 total cpu time spent up to now is 140.0 secs total energy = -588.28045571 Ry Harris-Foulkes estimate = -588.28045571 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 5.1 total cpu time spent up to now is 146.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6763 PWs) bands (ev): -56.6386 -56.6386 -56.6357 -56.6357 -34.0225 -34.0225 -34.0213 -34.0213 -28.7465 -28.7465 -28.7460 -28.7460 -27.8685 -27.8685 -27.8684 -27.8684 -27.5934 -27.5934 -27.5914 -27.5914 -12.9954 -12.9954 -12.9782 -12.9782 -12.4945 -12.4945 -12.4844 -12.4844 -12.3221 -12.3221 -12.3217 -12.3217 -0.4922 -0.4922 -0.1458 -0.1458 5.0309 5.0309 6.9231 6.9231 7.9932 7.9932 9.4830 9.4830 9.4934 9.4934 9.7707 9.7707 9.7819 9.7819 10.6983 10.6983 12.6339 12.6339 12.6484 12.6484 13.2313 13.2313 13.2548 13.2548 14.9260 14.9260 15.7605 15.7605 15.8555 15.8555 15.8656 15.8656 16.0625 16.0625 16.1418 16.1418 16.1680 16.1680 16.2668 16.2668 17.8575 17.8575 17.8653 17.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1181 ( 6751 PWs) bands (ev): -56.6365 -56.6365 -56.6363 -56.6363 -34.0222 -34.0222 -34.0216 -34.0216 -28.7463 -28.7463 -28.7459 -28.7459 -27.8682 -27.8682 -27.8681 -27.8681 -27.5931 -27.5931 -27.5918 -27.5918 -12.9910 -12.9910 -12.9824 -12.9824 -12.4921 -12.4921 -12.4870 -12.4870 -12.3220 -12.3220 -12.3218 -12.3218 -0.4120 -0.4120 -0.2393 -0.2393 5.3463 5.3463 6.1594 6.1594 8.9062 8.9062 9.5490 9.5490 9.5595 9.5595 9.6928 9.6928 9.7036 9.7036 10.1087 10.1087 12.7763 12.7763 12.7922 12.7922 13.0724 13.0724 13.0927 13.0927 15.2463 15.2463 15.6379 15.6379 16.0606 16.0606 16.0693 16.0693 16.1390 16.1390 16.2394 16.2394 16.2776 16.2776 16.2972 16.2972 17.3162 17.3162 17.3305 17.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 6781 PWs) bands (ev): -56.6388 -56.6388 -56.6360 -56.6360 -34.0178 -34.0178 -34.0167 -34.0167 -28.7509 -28.7509 -28.7506 -28.7506 -27.8750 -27.8750 -27.8745 -27.8745 -27.5938 -27.5938 -27.5917 -27.5917 -12.9973 -12.9973 -12.9824 -12.9824 -12.5070 -12.5070 -12.4972 -12.4972 -12.3448 -12.3448 -12.3442 -12.3442 -0.3736 -0.3736 -0.0608 -0.0608 5.1435 5.1435 6.8532 6.8532 8.0910 8.0910 9.3529 9.3529 9.5992 9.5992 9.6484 9.6484 9.8831 9.8831 10.6850 10.6850 12.5822 12.5822 12.6389 12.6389 12.9785 12.9785 13.0052 13.0052 15.0367 15.0367 15.1677 15.1677 15.8641 15.8641 15.9258 15.9258 16.0897 16.0897 16.2517 16.2517 16.3077 16.3077 16.7764 16.7764 17.4339 17.4339 17.4854 17.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0700 0.0700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1181 ( 6798 PWs) bands (ev): -56.6391 -56.6391 -56.6377 -56.6377 -34.0175 -34.0175 -34.0170 -34.0170 -28.7509 -28.7509 -28.7507 -28.7507 -27.8749 -27.8749 -27.8747 -27.8747 -27.5937 -27.5937 -27.5926 -27.5926 -12.9935 -12.9935 -12.9861 -12.9861 -12.5046 -12.5046 -12.4997 -12.4997 -12.3447 -12.3447 -12.3444 -12.3444 -0.3007 -0.3007 -0.1447 -0.1447 5.4360 5.4360 6.1872 6.1872 8.8902 8.8902 9.3953 9.3953 9.5994 9.5994 9.6633 9.6633 9.8045 9.8045 10.1225 10.1225 12.6885 12.6885 12.7440 12.7440 12.8982 12.8982 12.9290 12.9290 15.2465 15.2465 15.3393 15.3393 15.6832 15.6832 15.7529 15.7529 16.1518 16.1518 16.3843 16.3843 16.5929 16.5929 16.8661 16.8661 17.1435 17.1435 17.2092 17.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6795 PWs) bands (ev): -56.6371 -56.6371 -56.6352 -56.6352 -34.0054 -34.0054 -34.0048 -34.0048 -28.7622 -28.7622 -28.7619 -28.7619 -27.8907 -27.8907 -27.8904 -27.8904 -27.5947 -27.5947 -27.5929 -27.5929 -13.0082 -13.0082 -12.9990 -12.9990 -12.5429 -12.5429 -12.5350 -12.5350 -12.3931 -12.3931 -12.3927 -12.3927 -0.0539 -0.0539 0.1667 0.1667 5.4405 5.4405 6.6825 6.6825 8.2250 8.2250 9.0608 9.0608 9.5307 9.5307 9.9082 9.9082 10.1891 10.1891 10.6488 10.6488 12.3933 12.3933 12.4749 12.4749 12.5416 12.5416 12.5742 12.5742 14.2456 14.2456 14.9376 14.9376 15.6452 15.6452 16.1352 16.1352 16.2692 16.2692 16.4270 16.4270 16.5853 16.5853 16.6201 16.6201 16.7769 16.7769 17.2718 17.2718 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 0.2309 0.1181 ( 6807 PWs) bands (ev): -56.6373 -56.6373 -56.6363 -56.6363 -34.0053 -34.0053 -34.0050 -34.0050 -28.7622 -28.7622 -28.7621 -28.7621 -27.8908 -27.8908 -27.8906 -27.8906 -27.5943 -27.5943 -27.5934 -27.5934 -13.0059 -13.0059 -13.0013 -13.0013 -12.5409 -12.5409 -12.5370 -12.5370 -12.3930 -12.3930 -12.3928 -12.3928 -0.0014 -0.0014 0.1088 0.1088 5.6662 5.6662 6.2375 6.2375 8.7171 8.7171 9.0524 9.0524 9.5955 9.5955 9.9715 9.9715 10.1108 10.1108 10.1668 10.1668 12.4423 12.4423 12.5155 12.5155 12.5745 12.5745 12.5959 12.5959 14.3923 14.3923 14.7684 14.7684 15.6480 15.6480 15.9067 15.9067 16.2952 16.2952 16.4090 16.4090 16.7309 16.7309 16.8329 16.8329 17.1421 17.1421 17.1586 17.1586 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 ( 6793 PWs) bands (ev): -56.6337 -56.6337 -56.6329 -56.6329 -33.9901 -33.9901 -33.9900 -33.9900 -28.7764 -28.7764 -28.7761 -28.7761 -27.9101 -27.9101 -27.9097 -27.9097 -27.5950 -27.5950 -27.5938 -27.5938 -13.0364 -13.0364 -13.0327 -13.0327 -12.5900 -12.5900 -12.5851 -12.5851 -12.4338 -12.4338 -12.4325 -12.4325 0.3567 0.3567 0.4636 0.4636 5.7919 5.7919 6.5218 6.5218 8.1218 8.1218 8.8013 8.8013 9.7942 9.7942 10.3401 10.3401 10.5962 10.5962 10.6356 10.6356 11.9458 11.9458 11.9948 11.9948 12.2910 12.2910 12.4213 12.4213 13.4853 13.4853 14.5685 14.5685 14.9750 14.9750 15.8325 15.8325 15.8592 15.8592 16.1948 16.1948 16.3073 16.3073 16.4538 16.4538 17.1466 17.1466 17.4828 17.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1181 ( 6787 PWs) bands (ev): -56.6330 -56.6330 -56.6328 -56.6328 -33.9901 -33.9901 -33.9900 -33.9900 -28.7762 -28.7762 -28.7761 -28.7761 -27.9099 -27.9099 -27.9096 -27.9096 -27.5947 -27.5947 -27.5941 -27.5941 -13.0355 -13.0355 -13.0336 -13.0336 -12.5888 -12.5888 -12.5864 -12.5864 -12.4335 -12.4335 -12.4328 -12.4328 0.3829 0.3829 0.4363 0.4363 5.9316 5.9316 6.2792 6.2792 8.3992 8.3992 8.7239 8.7239 9.8880 9.8880 10.2629 10.2629 10.4046 10.4046 10.5503 10.5503 12.0812 12.0812 12.1557 12.1557 12.2271 12.2271 12.3613 12.3613 13.6183 13.6183 14.0556 14.0556 15.4782 15.4782 15.7686 15.7686 15.9312 15.9312 16.1374 16.1374 16.2948 16.2948 16.4727 16.4727 17.4175 17.4175 17.5074 17.5074 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 ( 6791 PWs) bands (ev): -56.6313 -56.6313 -56.6304 -56.6304 -33.9780 -33.9780 -33.9777 -33.9777 -28.7883 -28.7883 -28.7875 -28.7875 -27.9257 -27.9257 -27.9248 -27.9248 -27.5951 -27.5951 -27.5945 -27.5945 -13.0738 -13.0738 -13.0708 -13.0708 -12.6253 -12.6253 -12.6215 -12.6215 -12.4554 -12.4554 -12.4536 -12.4536 0.6625 0.6625 0.7584 0.7584 5.9666 5.9666 6.5392 6.5392 7.9551 7.9551 8.6835 8.6835 10.1242 10.1242 10.5789 10.5789 10.7470 10.7470 11.0877 11.0877 11.4989 11.4989 11.6831 11.6831 12.1427 12.1427 12.2900 12.2900 12.9776 12.9776 14.2256 14.2256 14.6196 14.6196 15.1728 15.1728 15.2856 15.2856 15.4427 15.4427 15.8266 15.8266 16.8936 16.8936 17.5766 17.5766 17.6197 17.6197 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 0.0492 0.0492 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 0.1181 ( 6792 PWs) bands (ev): -56.6315 -56.6315 -56.6305 -56.6305 -33.9779 -33.9779 -33.9778 -33.9778 -28.7881 -28.7881 -28.7877 -28.7877 -27.9255 -27.9255 -27.9251 -27.9251 -27.5949 -27.5949 -27.5945 -27.5945 -13.0730 -13.0730 -13.0716 -13.0716 -12.6244 -12.6244 -12.6225 -12.6225 -12.4549 -12.4549 -12.4540 -12.4540 0.6859 0.6859 0.7337 0.7337 6.0849 6.0849 6.3627 6.3627 8.1651 8.1651 8.5237 8.5237 10.1970 10.1970 10.4023 10.4023 10.8103 10.8103 10.9706 10.9706 11.7769 11.7769 11.8268 11.8268 12.0462 12.0462 12.1479 12.1479 13.1288 13.1288 13.6134 13.6134 15.0652 15.0652 15.1569 15.1569 15.4047 15.4047 15.6676 15.6676 15.7709 15.7709 16.5394 16.5394 17.6772 17.6772 17.8747 17.8747 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 0.9930 0.9930 0.1432 0.1432 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 ( 6784 PWs) bands (ev): -56.6321 -56.6321 -56.6270 -56.6270 -33.9734 -33.9734 -33.9729 -33.9729 -28.7931 -28.7931 -28.7916 -28.7916 -27.9319 -27.9319 -27.9302 -27.9302 -27.5956 -27.5956 -27.5940 -27.5940 -13.0916 -13.0916 -13.0878 -13.0878 -12.6375 -12.6375 -12.6336 -12.6336 -12.4616 -12.4616 -12.4598 -12.4598 0.7625 0.7625 0.8948 0.8948 5.9741 5.9741 6.6175 6.6175 7.8923 7.8923 8.6655 8.6655 10.2023 10.2023 10.6133 10.6133 10.9220 10.9220 11.2993 11.2993 11.3142 11.3142 11.5713 11.5713 12.0918 12.0918 12.2460 12.2460 12.8050 12.8050 14.0915 14.0915 14.8043 14.8043 14.8095 14.8095 14.9015 14.9015 15.0623 15.0623 15.5791 15.5791 17.2037 17.2037 17.6385 17.6385 17.7299 17.7299 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 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1181 ( 6798 PWs) bands (ev): -56.6306 -56.6306 -56.6302 -56.6302 -33.9733 -33.9733 -33.9731 -33.9731 -28.7928 -28.7928 -28.7923 -28.7923 -27.9315 -27.9315 -27.9310 -27.9310 -27.5950 -27.5950 -27.5946 -27.5946 -13.0906 -13.0906 -13.0888 -13.0888 -12.6366 -12.6366 -12.6346 -12.6346 -12.4612 -12.4612 -12.4603 -12.4603 0.7943 0.7943 0.8603 0.8603 6.1131 6.1131 6.4269 6.4269 8.0877 8.0877 8.4629 8.4629 10.2954 10.2954 10.4816 10.4816 10.9820 10.9820 11.1447 11.1447 11.6211 11.6211 11.7589 11.7589 11.9907 11.9907 12.0624 12.0624 12.9792 12.9792 13.5040 13.5040 14.8218 14.8218 14.8564 14.8564 15.1781 15.1781 15.4262 15.4262 15.5801 15.5801 16.5682 16.5682 17.8475 17.8475 17.9015 17.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0339 0.0339 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 ( 6797 PWs) bands (ev): -56.6370 -56.6370 -56.6367 -56.6367 -34.0093 -34.0093 -34.0085 -34.0085 -28.7593 -28.7593 -28.7579 -28.7579 -27.8868 -27.8868 -27.8848 -27.8848 -27.5946 -27.5946 -27.5925 -27.5925 -13.0037 -13.0037 -12.9928 -12.9928 -12.5305 -12.5305 -12.5219 -12.5219 -12.3810 -12.3810 -12.3804 -12.3804 -0.1543 -0.1543 0.0955 0.0955 5.3495 5.3495 6.7321 6.7321 8.2108 8.2108 9.1573 9.1573 9.5124 9.5124 9.8383 9.8383 10.0548 10.0548 10.6671 10.6671 12.4285 12.4285 12.5507 12.5507 12.6467 12.6467 12.7101 12.7101 14.4884 14.4884 15.1294 15.1294 15.7411 15.7411 15.7680 15.7680 16.2643 16.2643 16.4031 16.4031 16.6430 16.6430 16.7054 16.7054 17.0333 17.0333 17.2724 17.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5565 0.5565 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 0.1181 ( 6794 PWs) bands (ev): -56.6369 -56.6369 -56.6366 -56.6366 -34.0091 -34.0091 -34.0087 -34.0087 -28.7593 -28.7593 -28.7578 -28.7578 -27.8867 -27.8867 -27.8847 -27.8847 -27.5941 -27.5941 -27.5930 -27.5930 -13.0010 -13.0010 -12.9955 -12.9955 -12.5284 -12.5284 -12.5241 -12.5241 -12.3809 -12.3809 -12.3805 -12.3805 -0.0952 -0.0952 0.0295 0.0295 5.5968 5.5968 6.2251 6.2251 8.7916 8.7916 9.1597 9.1597 9.5624 9.5624 9.8782 9.8782 9.9842 9.9842 10.1603 10.1603 12.4805 12.4805 12.5478 12.5478 12.7182 12.7182 12.7221 12.7221 14.6539 14.6539 15.1523 15.1523 15.3735 15.3735 15.7596 15.7596 16.3383 16.3383 16.4276 16.4276 16.8960 16.8960 16.9856 16.9856 17.0951 17.0951 17.1187 17.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1893 0.1893 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 0.2887-0.0000 ( 6790 PWs) bands (ev): -56.6346 -56.6346 -56.6335 -56.6335 -33.9954 -33.9954 -33.9951 -33.9951 -28.7731 -28.7731 -28.7693 -28.7693 -27.9057 -27.9057 -27.9006 -27.9006 -27.5952 -27.5952 -27.5933 -27.5933 -13.0233 -13.0233 -13.0180 -13.0180 -12.5691 -12.5691 -12.5634 -12.5634 -12.4281 -12.4281 -12.4271 -12.4271 0.2137 0.2137 0.3567 0.3567 5.6871 5.6871 6.5566 6.5566 8.2151 8.2151 8.9158 8.9158 9.6598 9.6598 10.1816 10.1816 10.3555 10.3555 10.6571 10.6571 12.0129 12.0129 12.0991 12.0991 12.3464 12.3464 12.6528 12.6528 13.7645 13.7645 14.9719 14.9719 15.0568 15.0568 15.7499 15.7499 15.9156 15.9156 16.0472 16.0472 16.4422 16.4422 16.8332 16.8332 17.3218 17.3218 17.3351 17.3351 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 0.9962 0.9962 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 0.1181 ( 6796 PWs) bands (ev): -56.6350 -56.6350 -56.6338 -56.6338 -33.9954 -33.9954 -33.9952 -33.9952 -28.7731 -28.7731 -28.7694 -28.7694 -27.9058 -27.9058 -27.9007 -27.9007 -27.5950 -27.5950 -27.5937 -27.5937 -13.0220 -13.0220 -13.0193 -13.0193 -12.5677 -12.5677 -12.5648 -12.5648 -12.4280 -12.4280 -12.4272 -12.4272 0.2484 0.2484 0.3199 0.3199 5.8518 5.8518 6.2629 6.2629 8.5395 8.5395 8.8602 8.8602 9.7706 9.7706 10.2003 10.2003 10.2256 10.2256 10.3510 10.3510 12.0836 12.0836 12.1182 12.1182 12.4640 12.4640 12.6098 12.6098 13.9043 13.9043 14.3842 14.3842 15.5007 15.5007 15.8219 15.8219 15.9782 15.9782 16.0197 16.0197 16.5420 16.5420 16.7767 16.7767 17.2672 17.2672 17.4733 17.4733 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 0.4041-0.0000 ( 6789 PWs) bands (ev): -56.6327 -56.6327 -56.6302 -56.6302 -33.9817 -33.9817 -33.9815 -33.9815 -28.7870 -28.7870 -28.7810 -28.7810 -27.9246 -27.9246 -27.9163 -27.9163 -27.5958 -27.5958 -27.5941 -27.5941 -13.0563 -13.0563 -13.0541 -13.0541 -12.6068 -12.6068 -12.6036 -12.6036 -12.4622 -12.4622 -12.4605 -12.4605 0.5820 0.5820 0.6460 0.6460 5.9800 5.9800 6.4645 6.4645 8.1031 8.1031 8.7742 8.7742 10.0390 10.0390 10.5254 10.5254 10.5536 10.5536 10.8166 10.8166 11.4771 11.4771 11.7013 11.7013 12.2419 12.2419 12.5383 12.5383 13.2276 13.2276 14.3949 14.3949 14.5618 14.5618 15.2273 15.2273 15.3589 15.3589 16.1280 16.1280 16.1557 16.1557 16.1995 16.1995 17.6207 17.6207 17.7939 17.7939 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 0.0009 0.0009 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 0.1181 ( 6785 PWs) bands (ev): -56.6316 -56.6316 -56.6308 -56.6308 -33.9817 -33.9817 -33.9816 -33.9816 -28.7871 -28.7871 -28.7810 -28.7810 -27.9247 -27.9247 -27.9164 -27.9164 -27.5955 -27.5955 -27.5939 -27.5939 -13.0558 -13.0558 -13.0546 -13.0546 -12.6060 -12.6060 -12.6044 -12.6044 -12.4619 -12.4619 -12.4608 -12.4608 0.5976 0.5976 0.6302 0.6302 6.0771 6.0771 6.3123 6.3123 8.3156 8.3156 8.6492 8.6492 10.1083 10.1083 10.3423 10.3423 10.5798 10.5798 10.7117 10.7117 11.6621 11.6621 11.7377 11.7377 12.2906 12.2906 12.4483 12.4483 13.3425 13.3425 13.7769 13.7769 15.1249 15.1249 15.2298 15.2298 15.4483 15.4483 15.8693 15.8693 16.2476 16.2476 16.3657 16.3657 17.5428 17.5428 17.7136 17.7136 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 0.6373 0.6373 0.0008 0.0008 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 ( 6804 PWs) bands (ev): -56.6310 -56.6310 -56.6304 -56.6304 -33.9734 -33.9734 -33.9729 -33.9729 -28.7960 -28.7960 -28.7885 -28.7885 -27.9365 -27.9365 -27.9263 -27.9263 -27.5961 -27.5961 -27.5941 -27.5941 -13.0843 -13.0843 -13.0812 -13.0812 -12.6293 -12.6293 -12.6259 -12.6259 -12.4775 -12.4775 -12.4759 -12.4759 0.7711 0.7711 0.8781 0.8781 6.0367 6.0367 6.5597 6.5597 8.0439 8.0439 8.7547 8.7547 10.2150 10.2150 10.5763 10.5763 10.8015 10.8015 11.0480 11.0480 11.1144 11.1144 11.4860 11.4860 12.2616 12.2616 12.3986 12.3986 12.9644 12.9644 14.2095 14.2095 14.3041 14.3041 14.6606 14.6606 14.8104 14.8104 15.7021 15.7021 15.8178 15.8178 16.5158 16.5158 17.7086 17.7086 17.9181 17.9181 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1181 ( 6791 PWs) bands (ev): -56.6301 -56.6301 -56.6299 -56.6299 -33.9733 -33.9733 -33.9731 -33.9731 -28.7959 -28.7959 -28.7884 -28.7884 -27.9364 -27.9364 -27.9262 -27.9262 -27.5960 -27.5960 -27.5941 -27.5941 -13.0836 -13.0836 -13.0819 -13.0819 -12.6285 -12.6285 -12.6267 -12.6267 -12.4772 -12.4772 -12.4762 -12.4762 0.7968 0.7968 0.8510 0.8510 6.1515 6.1515 6.4085 6.4085 8.2213 8.2213 8.5702 8.5702 10.2847 10.2847 10.4439 10.4439 10.8411 10.8411 10.9589 10.9589 11.3657 11.3657 11.5248 11.5248 12.2403 12.2403 12.3120 12.3120 13.0982 13.0982 13.5516 13.5516 14.6110 14.6110 14.6594 14.6594 15.1885 15.1885 15.6329 15.6329 15.9057 15.9057 16.3463 16.3463 17.7659 17.7659 17.9092 17.9092 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 0.0161 0.0161 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 ( 6795 PWs) bands (ev): -56.6339 -56.6339 -56.6304 -56.6304 -33.9832 -33.9832 -33.9830 -33.9830 -28.7867 -28.7867 -28.7784 -28.7784 -27.9246 -27.9246 -27.9132 -27.9132 -27.5962 -27.5962 -27.5937 -27.5937 -13.0478 -13.0478 -13.0459 -13.0459 -12.5925 -12.5925 -12.5900 -12.5900 -12.4741 -12.4741 -12.4722 -12.4722 0.5530 0.5530 0.6001 0.6001 6.0086 6.0086 6.4147 6.4147 8.2168 8.2168 8.8597 8.8597 10.0059 10.0059 10.4192 10.4192 10.4479 10.4479 10.7057 10.7057 11.4211 11.4211 11.6606 11.6606 12.3265 12.3265 12.6981 12.6981 13.3932 13.3932 14.2106 14.2106 15.1184 15.1184 15.2633 15.2633 15.3306 15.3306 15.4090 15.4090 16.3237 16.3237 16.5532 16.5532 17.6098 17.6098 17.7822 17.7822 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 0.7391 0.7391 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 = 0.2000 0.3464 0.1181 ( 6778 PWs) bands (ev): -56.6315 -56.6315 -56.6306 -56.6306 -33.9831 -33.9831 -33.9830 -33.9830 -28.7866 -28.7866 -28.7782 -28.7782 -27.9244 -27.9244 -27.9129 -27.9129 -27.5959 -27.5959 -27.5937 -27.5937 -13.0475 -13.0475 -13.0462 -13.0462 -12.5918 -12.5918 -12.5906 -12.5906 -12.4738 -12.4738 -12.4725 -12.4725 0.5640 0.5640 0.5891 0.5891 6.0892 6.0892 6.2867 6.2867 8.4244 8.4244 8.7451 8.7451 10.0880 10.0880 10.3166 10.3166 10.4493 10.4493 10.5183 10.5183 11.5856 11.5856 11.6596 11.6596 12.4355 12.4355 12.6197 12.6197 13.4698 13.4698 13.8494 13.8494 15.1967 15.1967 15.2443 15.2443 15.5665 15.5665 15.5827 15.5827 16.3597 16.3597 16.4725 16.4725 17.4820 17.4820 17.5919 17.5919 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 0.0088 0.0088 0.0003 0.0003 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 ( 6796 PWs) bands (ev): -56.6305 -56.6305 -56.6301 -56.6301 -33.9734 -33.9734 -33.9730 -33.9730 -28.7977 -28.7977 -28.7856 -28.7856 -27.9396 -27.9396 -27.9231 -27.9231 -27.5972 -27.5972 -27.5941 -27.5941 -13.0720 -13.0720 -13.0704 -13.0704 -12.6095 -12.6095 -12.6080 -12.6080 -12.5097 -12.5097 -12.5078 -12.5078 0.7950 0.7950 0.8417 0.8417 6.1976 6.1976 6.4064 6.4064 8.3423 8.3423 8.9372 8.9372 10.2398 10.2398 10.4600 10.4600 10.5568 10.5568 10.6713 10.6713 10.8936 10.8936 11.3773 11.3773 12.4090 12.4090 12.6527 12.6527 13.2623 13.2623 13.7523 13.7523 14.5259 14.5259 14.7199 14.7199 14.8153 14.8153 15.7264 15.7264 16.0986 16.0986 16.1656 16.1656 17.8973 17.8973 17.9098 17.9098 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1181 ( 6774 PWs) bands (ev): -56.6295 -56.6295 -56.6286 -56.6286 -33.9733 -33.9733 -33.9731 -33.9731 -28.7975 -28.7975 -28.7854 -28.7854 -27.9395 -27.9395 -27.9230 -27.9230 -27.5969 -27.5969 -27.5938 -27.5938 -13.0720 -13.0720 -13.0704 -13.0704 -12.6093 -12.6093 -12.6083 -12.6083 -12.5094 -12.5094 -12.5081 -12.5081 0.8048 0.8048 0.8319 0.8319 6.2438 6.2438 6.3474 6.3474 8.4876 8.4876 8.7846 8.7846 10.2779 10.2779 10.3980 10.3980 10.5232 10.5232 10.5815 10.5815 11.1507 11.1507 11.3370 11.3370 12.4752 12.4752 12.5959 12.5959 13.2912 13.2912 13.5317 13.5317 14.5021 14.5021 14.5312 14.5312 15.2796 15.2796 15.6527 15.6527 16.1487 16.1487 16.2042 16.2042 17.7702 17.7702 17.8645 17.8645 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 ( 6786 PWs) bands (ev): -56.6298 -56.6298 -56.6282 -56.6282 -33.9697 -33.9697 -33.9691 -33.9691 -28.8018 -28.8018 -28.7883 -28.7883 -27.9454 -27.9454 -27.9270 -27.9270 -27.5974 -27.5974 -27.5939 -27.5939 -13.0821 -13.0821 -13.0800 -13.0800 -12.6173 -12.6173 -12.6151 -12.6151 -12.5214 -12.5214 -12.5205 -12.5205 0.8741 0.8741 0.9499 0.9499 6.1852 6.1852 6.5005 6.5005 8.4578 8.4578 9.0188 9.0188 10.1664 10.1664 10.4104 10.4104 10.6314 10.6314 10.6811 10.6811 10.6988 10.6988 11.2809 11.2809 12.5333 12.5333 12.5483 12.5483 13.2390 13.2390 13.7754 13.7754 14.1684 14.1684 14.4389 14.4389 14.6906 14.6906 15.8817 15.8817 15.9446 15.9446 16.0313 16.0313 17.9433 17.9433 18.0037 18.0037 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1181 ( 6786 PWs) bands (ev): -56.6290 -56.6290 -56.6290 -56.6290 -33.9696 -33.9696 -33.9693 -33.9693 -28.8019 -28.8019 -28.7883 -28.7883 -27.9455 -27.9455 -27.9271 -27.9271 -27.5971 -27.5971 -27.5937 -27.5937 -13.0820 -13.0820 -13.0801 -13.0801 -12.6170 -12.6170 -12.6154 -12.6154 -12.5214 -12.5214 -12.5206 -12.5206 0.8910 0.8910 0.9321 0.9321 6.2588 6.2588 6.4159 6.4159 8.5838 8.5838 8.8608 8.8608 10.1935 10.1935 10.2805 10.2805 10.6480 10.6480 10.6778 10.6778 10.9575 10.9575 11.2067 11.2067 12.5378 12.5378 12.5478 12.5478 13.2900 13.2900 13.5511 13.5511 14.1611 14.1611 14.2250 14.2250 15.1698 15.1698 15.6317 15.6317 16.0396 16.0396 16.0979 16.0979 17.9773 17.9773 18.0243 18.0243 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 0.0605 0.0605 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 ( 6777 PWs) bands (ev): -56.6287 -56.6287 -56.6278 -56.6278 -33.9683 -33.9683 -33.9676 -33.9676 -28.8039 -28.8039 -28.7880 -28.7880 -27.9488 -27.9488 -27.9272 -27.9272 -27.5979 -27.5979 -27.5939 -27.5939 -13.0782 -13.0782 -13.0770 -13.0770 -12.6014 -12.6014 -12.5995 -12.5995 -12.5530 -12.5530 -12.5517 -12.5517 0.9275 0.9275 0.9602 0.9602 6.3340 6.3340 6.3904 6.3904 8.8752 8.8752 9.2563 9.2563 9.7884 9.7884 10.1814 10.1814 10.5084 10.5084 10.5738 10.5738 10.6049 10.6049 11.2032 11.2032 12.5934 12.5934 12.6804 12.6804 13.5271 13.5271 13.5807 13.5807 14.0180 14.0180 14.2088 14.2088 15.0742 15.0742 15.4316 15.4316 16.0414 16.0414 16.1053 16.1053 18.0918 18.0918 18.3320 18.3321 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 0.9865 0.9865 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 0.1181 ( 6779 PWs) bands (ev): -56.6284 -56.6284 -56.6282 -56.6282 -33.9681 -33.9681 -33.9678 -33.9678 -28.8039 -28.8039 -28.7881 -28.7881 -27.9489 -27.9489 -27.9273 -27.9273 -27.5979 -27.5979 -27.5939 -27.5939 -13.0787 -13.0787 -13.0766 -13.0766 -12.6016 -12.6016 -12.5994 -12.5994 -12.5527 -12.5527 -12.5520 -12.5520 0.9314 0.9314 0.9563 0.9563 6.3465 6.3465 6.3753 6.3753 8.9683 8.9683 9.1619 9.1619 9.8266 9.8266 9.9759 9.9759 10.5635 10.5635 10.5990 10.5990 10.8185 10.8185 11.1023 11.1023 12.6430 12.6430 12.6869 12.6869 13.4970 13.4970 13.5356 13.5356 13.9772 13.9772 14.0393 14.0393 15.2919 15.2919 15.4551 15.4551 16.0490 16.0490 16.1127 16.1127 18.1332 18.1332 18.2821 18.2821 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 15.1325 ev ! total energy = -588.28045571 Ry Harris-Foulkes estimate = -588.28045571 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.39711289 Ry hartree contribution = 131.17319167 Ry xc contribution = -93.28811859 Ry ewald contribution = -428.76811827 Ry smearing contrib. (-TS) = -0.00029763 Ry convergence has been achieved in 21 iterations Writing output data file ScCrC2.save init_run : 2.44s CPU 2.78s WALL ( 1 calls) electrons : 137.82s CPU 142.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.30s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 121.24s CPU 125.36s WALL ( 21 calls) sum_band : 15.03s CPU 15.16s WALL ( 21 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.09s CPU 0.09s WALL ( 22 calls) newd : 1.36s CPU 1.39s WALL ( 22 calls) mix_rho : 0.08s CPU 0.09s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.43s WALL ( 1204 calls) cegterg : 115.59s CPU 117.20s WALL ( 588 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.67s WALL ( 588 calls) addusdens : 0.69s CPU 0.69s WALL ( 21 calls) Called by *egterg: h_psi : 63.08s CPU 64.29s WALL ( 2801 calls) s_psi : 6.49s CPU 6.29s WALL ( 2801 calls) g_psi : 0.14s CPU 0.20s WALL ( 2185 calls) cdiaghg : 32.16s CPU 32.42s WALL ( 2773 calls) cegterg:over : 5.34s CPU 5.27s WALL ( 2185 calls) cegterg:upda : 4.91s CPU 4.88s WALL ( 2185 calls) cegterg:last : 1.65s CPU 1.73s WALL ( 616 calls) cdiaghg:chol : 1.78s CPU 1.91s WALL ( 2773 calls) cdiaghg:inve : 1.32s CPU 1.34s WALL ( 2773 calls) cdiaghg:para : 2.36s CPU 2.38s WALL ( 5546 calls) Called by h_psi: h_psi:vloc : 51.35s CPU 52.54s WALL ( 2801 calls) h_psi:vnl : 11.54s CPU 11.51s WALL ( 2801 calls) add_vuspsi : 5.84s CPU 5.92s WALL ( 2801 calls) General routines calbec : 7.81s CPU 7.61s WALL ( 3389 calls) fft : 0.14s CPU 0.19s WALL ( 666 calls) ffts : 0.06s CPU 0.03s WALL ( 172 calls) fftw : 56.74s CPU 58.22s WALL ( 605352 calls) interpolate : 0.09s CPU 0.09s WALL ( 172 calls) Parallel routines fft_scatter : 20.52s CPU 20.93s WALL ( 606190 calls) PWSCF : 2m24.23s CPU 2m32.67s WALL This run was terminated on: 16:11:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=