Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:19 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 46 36 10 1429 1002 152 Max 48 37 11 1432 1017 157 Sum 1669 1321 377 51483 36377 5575 bravais-lattice index = 14 lattice parameter (alat) = 7.2320 a.u. unit-cell volume = 378.2439 (a.u.)^3 number of atoms/cell = 5 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)= 7.231981 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 51483 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 268, 80) NL pseudopotentials 0.31 Mb ( 134, 150) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1430) G-vector shells 0.00 Mb ( 341) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 268, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.37 Mb ( 150, 2, 80) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 65.99653, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 7.4 secs total energy = -952.53055843 Ry Harris-Foulkes estimate = -953.94643592 Ry estimated scf accuracy < 1.73937858 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 3.6 total cpu time spent up to now is 12.5 secs total energy = -951.83460601 Ry Harris-Foulkes estimate = -955.57411311 Ry estimated scf accuracy < 12.22091643 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 4.1 total cpu time spent up to now is 17.1 secs total energy = -953.36538546 Ry Harris-Foulkes estimate = -953.58664346 Ry estimated scf accuracy < 0.69275125 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.1 total cpu time spent up to now is 20.4 secs total energy = -953.50350928 Ry Harris-Foulkes estimate = -953.54115522 Ry estimated scf accuracy < 0.13801656 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 3.5 total cpu time spent up to now is 23.9 secs total energy = -953.51644798 Ry Harris-Foulkes estimate = -953.51932690 Ry estimated scf accuracy < 0.01285712 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 3.9 total cpu time spent up to now is 27.6 secs total energy = -953.51725698 Ry Harris-Foulkes estimate = -953.51780298 Ry estimated scf accuracy < 0.00203742 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 3.6 total cpu time spent up to now is 31.5 secs total energy = -953.51760609 Ry Harris-Foulkes estimate = -953.51761207 Ry estimated scf accuracy < 0.00001214 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 3.8 total cpu time spent up to now is 36.1 secs total energy = -953.51761925 Ry Harris-Foulkes estimate = -953.51762232 Ry estimated scf accuracy < 0.00001166 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 38.9 secs total energy = -953.51761995 Ry Harris-Foulkes estimate = -953.51762020 Ry estimated scf accuracy < 0.00000067 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 4.1 total cpu time spent up to now is 43.3 secs total energy = -953.51762029 Ry Harris-Foulkes estimate = -953.51762034 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 1.9 total cpu time spent up to now is 46.3 secs total energy = -953.51762029 Ry Harris-Foulkes estimate = -953.51762030 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 3.4 total cpu time spent up to now is 50.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -75.0750 -75.0750 -75.0527 -75.0527 -75.0527 -75.0527 -40.8332 -40.8332 -40.8332 -40.8332 -40.7591 -40.7591 -39.2374 -39.2374 -39.1455 -39.1455 -39.1455 -39.1455 -38.8083 -38.8083 -38.8083 -38.8083 -38.7987 -38.7987 -32.2534 -32.2534 -11.2409 -11.2409 -10.7361 -10.7361 -10.7361 -10.7361 3.3843 3.3843 11.3296 11.3296 13.1839 13.1839 13.1839 13.1839 13.3932 13.3932 13.4016 13.4016 13.4016 13.4016 13.6648 13.6648 13.6648 13.6648 13.7128 13.7128 15.4774 15.4774 15.4774 15.4774 15.5680 15.5680 15.6836 15.6836 15.6836 15.6836 16.6450 16.6450 16.7093 16.7093 16.7093 16.7093 16.9374 16.9374 19.2488 19.2488 19.2488 19.2488 20.6472 20.6472 20.6472 20.6472 20.6550 20.6550 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 0.9998 0.9998 0.0002 0.0002 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 0.1429 ( 4569 PWs) bands (ev): -75.0753 -75.0753 -75.0537 -75.0537 -75.0528 -75.0528 -40.8332 -40.8332 -40.8299 -40.8299 -40.7628 -40.7628 -39.2333 -39.2333 -39.1495 -39.1495 -39.1453 -39.1453 -38.8092 -38.8092 -38.8083 -38.8083 -38.7994 -38.7994 -32.2524 -32.2524 -11.2449 -11.2449 -10.7442 -10.7442 -10.7363 -10.7363 3.5117 3.5117 11.4052 11.4052 12.8252 12.8252 13.0171 13.0171 13.0292 13.0292 13.3297 13.3297 13.4311 13.4311 13.4659 13.4659 13.9950 13.9950 14.0233 14.0233 15.4252 15.4252 15.5561 15.5561 15.6147 15.6147 15.6880 15.6880 15.9267 15.9267 16.6819 16.6819 16.7913 16.7913 16.8269 16.8269 16.8504 16.8504 19.1851 19.1851 19.3824 19.3824 20.2670 20.2670 20.2780 20.2780 20.6304 20.6304 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 0.9064 0.9064 0.4141 0.4141 0.1117 0.1117 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 0.2857 ( 4573 PWs) bands (ev): -75.0728 -75.0728 -75.0562 -75.0562 -75.0532 -75.0532 -40.8331 -40.8331 -40.8210 -40.8210 -40.7717 -40.7717 -39.2224 -39.2224 -39.1598 -39.1598 -39.1447 -39.1447 -38.8107 -38.8107 -38.8081 -38.8081 -38.8009 -38.8009 -32.2501 -32.2501 -11.2542 -11.2542 -10.7620 -10.7620 -10.7368 -10.7368 3.8317 3.8317 11.0143 11.0143 12.4689 12.4689 12.6200 12.6200 12.6361 12.6361 13.5403 13.5403 13.6344 13.6344 13.7206 13.7206 14.2848 14.2848 14.3183 14.3183 15.2370 15.2370 15.6590 15.6590 15.7048 15.7048 15.8074 15.8074 15.8994 15.8994 16.6068 16.6068 16.6879 16.6879 17.0700 17.0700 17.1116 17.1116 19.0348 19.0348 19.5874 19.5874 19.6063 19.6063 19.6636 19.6636 20.5873 20.5873 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 0.0000 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 0.4286 ( 4568 PWs) bands (ev): -75.0686 -75.0686 -75.0595 -75.0595 -75.0536 -75.0536 -40.8331 -40.8331 -40.8105 -40.8105 -40.7821 -40.7821 -39.2098 -39.2098 -39.1720 -39.1720 -39.1441 -39.1441 -38.8118 -38.8118 -38.8076 -38.8076 -38.8023 -38.8023 -32.2483 -32.2483 -11.2620 -11.2620 -10.7758 -10.7758 -10.7372 -10.7372 4.1341 4.1341 10.2797 10.2797 12.3987 12.3987 12.4131 12.4131 12.9857 12.9857 13.4819 13.4819 13.8135 13.8135 14.1393 14.1393 14.4225 14.4225 14.4595 14.4595 15.0424 15.0424 15.5623 15.5623 15.6156 15.6156 15.9134 15.9134 15.9580 15.9580 16.3414 16.3414 16.6863 16.6863 17.2985 17.2985 17.3367 17.3367 18.9099 18.9099 19.1402 19.1402 19.1660 19.1660 19.8703 19.8703 20.5535 20.5535 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 0.1429 0.1429 ( 4589 PWs) bands (ev): -75.0751 -75.0751 -75.0548 -75.0548 -75.0534 -75.0534 -40.8324 -40.8324 -40.8279 -40.8279 -40.7661 -40.7661 -39.2295 -39.2295 -39.1515 -39.1515 -39.1468 -39.1468 -38.8126 -38.8126 -38.8070 -38.8070 -38.7987 -38.7987 -32.2515 -32.2515 -11.2485 -11.2485 -10.7482 -10.7482 -10.7401 -10.7401 3.6376 3.6376 11.4871 11.4871 12.5101 12.5101 12.6840 12.6840 12.8068 12.8068 13.4647 13.4647 13.4994 13.4994 13.5598 13.5598 14.0846 14.0846 14.1599 14.1599 15.3963 15.3963 15.5921 15.5921 15.6633 15.6633 15.8087 15.8087 15.8170 15.8170 16.5830 16.5830 16.7392 16.7392 17.0057 17.0057 17.0360 17.0360 19.1669 19.1669 19.4533 19.4533 19.9779 19.9779 20.1987 20.1987 20.3084 20.3084 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 0.9978 0.9978 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 0.1429 0.2857 ( 4586 PWs) bands (ev): -75.0718 -75.0718 -75.0571 -75.0571 -75.0542 -75.0542 -40.8320 -40.8320 -40.8202 -40.8202 -40.7741 -40.7741 -39.2193 -39.2193 -39.1606 -39.1606 -39.1469 -39.1469 -38.8163 -38.8163 -38.8069 -38.8069 -38.7973 -38.7973 -32.2494 -32.2494 -11.2569 -11.2569 -10.7637 -10.7637 -10.7417 -10.7417 3.9539 3.9539 11.0503 11.0503 12.0775 12.0775 12.4808 12.4808 12.5880 12.5880 13.6550 13.6550 13.7474 13.7474 13.8375 13.8375 14.3400 14.3400 14.3759 14.3759 15.2236 15.2236 15.5923 15.5923 15.7086 15.7086 15.8117 15.8117 15.8367 15.8367 16.5061 16.5061 16.5363 16.5363 17.2293 17.2293 17.3565 17.3565 18.9472 18.9472 19.4760 19.4760 19.5762 19.5762 19.7408 19.7408 20.2087 20.2087 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 0.1429 0.4286 ( 4564 PWs) bands (ev): -75.0680 -75.0680 -75.0598 -75.0598 -75.0537 -75.0537 -40.8316 -40.8316 -40.8105 -40.8105 -40.7838 -40.7838 -39.2071 -39.2071 -39.1720 -39.1720 -39.1465 -39.1465 -38.8185 -38.8185 -38.8073 -38.8073 -38.7963 -38.7963 -32.2478 -32.2478 -11.2641 -11.2641 -10.7766 -10.7766 -10.7419 -10.7419 4.2531 4.2531 10.3013 10.3013 11.9633 11.9633 12.2872 12.2872 13.0736 13.0736 13.6058 13.6058 13.9473 13.9473 14.2547 14.2547 14.4611 14.4611 14.5212 14.5212 15.0449 15.0449 15.4239 15.4239 15.5109 15.5109 15.9070 15.9070 15.9790 15.9790 16.3145 16.3145 16.4664 16.4664 17.3544 17.3544 17.5960 17.5960 18.7815 18.7815 19.1334 19.1334 19.1511 19.1511 19.9260 19.9260 20.1573 20.1573 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 0.2857 0.2857 ( 4570 PWs) bands (ev): -75.0691 -75.0691 -75.0579 -75.0579 -75.0551 -75.0551 -40.8297 -40.8297 -40.8162 -40.8162 -40.7806 -40.7806 -39.2105 -39.2105 -39.1645 -39.1645 -39.1507 -39.1507 -38.8225 -38.8225 -38.8074 -38.8074 -38.7919 -38.7919 -32.2479 -32.2479 -11.2635 -11.2635 -10.7715 -10.7715 -10.7481 -10.7481 4.2613 4.2613 11.0250 11.0250 11.1390 11.1390 12.2319 12.2319 12.8416 12.8416 13.9441 13.9441 13.9809 13.9809 14.1014 14.1014 14.4970 14.4970 14.5081 14.5081 15.1415 15.1415 15.3696 15.3696 15.5649 15.5649 15.8509 15.8509 15.9134 15.9134 16.3023 16.3023 16.3506 16.3506 17.3668 17.3668 17.7695 17.7695 18.6530 18.6530 19.2678 19.2678 19.4799 19.4799 19.5696 19.5696 19.8698 19.8698 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 0.2857 0.4286 ( 4578 PWs) bands (ev): -75.0664 -75.0664 -75.0600 -75.0600 -75.0563 -75.0563 -40.8287 -40.8287 -40.8101 -40.8101 -40.7881 -40.7881 -39.2003 -39.2003 -39.1727 -39.1727 -39.1523 -39.1523 -38.8262 -38.8262 -38.8080 -38.8080 -38.7887 -38.7887 -32.2466 -32.2466 -11.2690 -11.2690 -10.7807 -10.7807 -10.7498 -10.7498 4.5531 4.5531 10.3278 10.3278 11.0440 11.0440 12.0705 12.0705 13.3725 13.3725 13.9446 13.9446 14.2168 14.2168 14.4844 14.4844 14.5273 14.5273 14.6536 14.6536 15.0333 15.0333 15.1635 15.1635 15.3166 15.3166 15.8925 15.8925 16.0522 16.0522 16.1559 16.1559 16.1825 16.1825 17.4156 17.4156 18.0511 18.0511 18.3311 18.3311 19.0866 19.0866 19.1053 19.1053 19.4493 19.4493 19.9506 19.9506 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 0.4286 0.4286 ( 4554 PWs) bands (ev): -75.0627 -75.0627 -75.0603 -75.0603 -75.0582 -75.0582 -40.8259 -40.8259 -40.8089 -40.8089 -40.7923 -40.7923 -39.1925 -39.1925 -39.1742 -39.1742 -39.1578 -39.1578 -38.8303 -38.8303 -38.8086 -38.8086 -38.7842 -38.7842 -32.2457 -32.2457 -11.2734 -11.2734 -10.7865 -10.7865 -10.7532 -10.7532 4.8389 4.8389 10.3195 10.3195 10.3406 10.3406 11.9279 11.9279 13.8620 13.8620 14.3204 14.3204 14.4205 14.4205 14.4453 14.4453 14.5616 14.5616 14.8062 14.8062 15.0071 15.0071 15.0701 15.0701 15.1363 15.1363 15.8767 15.8767 15.9048 15.9048 15.9750 15.9750 16.2319 16.2319 17.4644 17.4644 17.7243 17.7243 18.4255 18.4255 18.9573 18.9573 18.9824 18.9824 19.0878 19.0878 19.9045 19.9045 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 = 0.1429 0.1429 0.1429 ( 4584 PWs) bands (ev): -75.0733 -75.0733 -75.0549 -75.0549 -75.0549 -75.0549 -40.8321 -40.8321 -40.8256 -40.8256 -40.7686 -40.7686 -39.2260 -39.2260 -39.1531 -39.1531 -39.1483 -39.1483 -38.8166 -38.8166 -38.8042 -38.8042 -38.7982 -38.7982 -32.2507 -32.2507 -11.2517 -11.2517 -10.7497 -10.7497 -10.7458 -10.7458 3.7627 3.7627 11.5728 11.5728 12.2847 12.2847 12.3089 12.3089 12.6645 12.6645 13.5807 13.5807 13.5946 13.5946 13.8424 13.8424 13.8688 13.8688 14.3934 14.3934 15.4027 15.4027 15.5866 15.5866 15.6850 15.6850 15.7486 15.7486 15.8079 15.8079 16.3905 16.3905 16.8187 16.8187 17.1572 17.1572 17.1835 17.1835 19.2763 19.2763 19.2881 19.2881 19.7058 19.7058 20.1646 20.1646 20.1669 20.1669 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 0.5624 0.5624 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 = 0.1429 0.1429 0.2857 ( 4582 PWs) bands (ev): -75.0712 -75.0712 -75.0570 -75.0570 -75.0547 -75.0547 -40.8316 -40.8316 -40.8186 -40.8186 -40.7763 -40.7763 -39.2164 -39.2164 -39.1613 -39.1613 -39.1487 -39.1487 -38.8219 -38.8219 -38.8029 -38.8029 -38.7961 -38.7961 -32.2488 -32.2488 -11.2594 -11.2594 -10.7644 -10.7644 -10.7469 -10.7469 4.0764 4.0764 11.0563 11.0563 11.9630 11.9630 11.9873 11.9873 12.6927 12.6927 13.7748 13.7748 13.9096 13.9096 13.9543 13.9543 14.2856 14.2856 14.4962 14.4962 15.2348 15.2348 15.5282 15.5282 15.5926 15.5926 15.8159 15.8159 15.8566 15.8566 16.2188 16.2188 16.7056 16.7056 17.2798 17.2798 17.5080 17.5080 18.9096 18.9096 19.1357 19.1357 19.5227 19.5227 19.8953 19.8953 20.1897 20.1897 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 = 0.1429 0.1429 0.4286 ( 4564 PWs) bands (ev): -75.0670 -75.0670 -75.0598 -75.0598 -75.0548 -75.0548 -40.8314 -40.8314 -40.8099 -40.8099 -40.7850 -40.7850 -39.2051 -39.2051 -39.1719 -39.1719 -39.1484 -39.1484 -38.8250 -38.8250 -38.8028 -38.8028 -38.7943 -38.7943 -32.2473 -32.2473 -11.2659 -11.2659 -10.7768 -10.7768 -10.7466 -10.7466 4.3739 4.3739 10.2979 10.2979 11.7686 11.7686 11.9531 11.9531 13.1673 13.1673 13.7241 13.7241 14.0985 14.0985 14.3686 14.3686 14.4889 14.4889 14.5861 14.5861 15.0556 15.0556 15.3253 15.3253 15.3926 15.3926 15.9037 15.9037 15.9919 15.9919 16.1089 16.1089 16.5478 16.5478 17.3316 17.3316 17.7094 17.7094 18.7053 18.7053 18.8436 18.8436 19.6262 19.6262 19.6472 19.6472 20.1272 20.1272 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 = 0.1429 0.2857 0.2857 ( 4572 PWs) bands (ev): -75.0683 -75.0683 -75.0580 -75.0580 -75.0560 -75.0560 -40.8311 -40.8311 -40.8139 -40.8139 -40.7820 -40.7820 -39.2087 -39.2087 -39.1648 -39.1648 -39.1521 -39.1521 -38.8290 -38.8290 -38.8010 -38.8010 -38.7918 -38.7918 -32.2475 -32.2475 -11.2652 -11.2652 -10.7704 -10.7704 -10.7537 -10.7537 4.3853 4.3853 10.9996 10.9996 11.0281 11.0281 11.8033 11.8033 12.9604 12.9604 14.0317 14.0317 14.1836 14.1836 14.2173 14.2173 14.4884 14.4884 14.5421 14.5421 15.1849 15.1849 15.3022 15.3022 15.4555 15.4555 15.8611 15.8611 15.8929 15.8929 16.0067 16.0067 16.6407 16.6407 17.4104 17.4104 17.7000 17.7000 18.6528 18.6528 18.8693 18.8693 19.1527 19.1527 20.0663 20.0663 20.2471 20.2471 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 = 0.1429 0.2857 0.4286 ( 4551 PWs) bands (ev): -75.0647 -75.0647 -75.0596 -75.0596 -75.0565 -75.0565 -40.8307 -40.8307 -40.8078 -40.8078 -40.7884 -40.7884 -39.1999 -39.1999 -39.1716 -39.1716 -39.1532 -39.1532 -38.8331 -38.8331 -38.8008 -38.8008 -38.7883 -38.7883 -32.2464 -32.2464 -11.2702 -11.2702 -10.7794 -10.7794 -10.7547 -10.7547 4.6796 4.6796 10.2751 10.2751 10.9415 10.9415 11.6890 11.6890 13.4541 13.4541 14.0140 14.0140 14.3914 14.3914 14.4809 14.4809 14.6301 14.6301 14.7570 14.7570 15.0595 15.0595 15.1264 15.1264 15.2666 15.2666 15.7816 15.7816 15.9076 15.9076 16.0839 16.0839 16.4832 16.4832 17.3953 17.3953 17.8857 17.8857 18.3313 18.3313 18.7622 18.7622 19.0929 19.0929 19.9684 19.9684 20.1810 20.1810 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 = 0.1429 0.4286 0.4286 ( 4578 PWs) bands (ev): -75.0634 -75.0634 -75.0605 -75.0605 -75.0592 -75.0592 -40.8305 -40.8305 -40.8053 -40.8053 -40.7926 -40.7926 -39.1949 -39.1949 -39.1716 -39.1716 -39.1583 -39.1583 -38.8381 -38.8381 -38.8008 -38.8008 -38.7841 -38.7841 -32.2456 -32.2456 -11.2740 -11.2740 -10.7844 -10.7844 -10.7578 -10.7578 4.9729 4.9729 10.2337 10.2337 10.2551 10.2551 11.5453 11.5453 13.8592 13.8592 14.2761 14.2761 14.3218 14.3218 14.6754 14.6754 14.7557 14.7557 14.8194 14.8194 15.0706 15.0706 15.1149 15.1149 15.2612 15.2612 15.5715 15.5715 15.9509 15.9509 16.1699 16.1699 16.3018 16.3018 17.4564 17.4564 17.7045 17.7045 18.0093 18.0093 18.8118 18.8118 18.8707 18.8707 20.0389 20.0389 20.0718 20.0718 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 = 0.2857 0.2857 0.2857 ( 4572 PWs) bands (ev): -75.0674 -75.0674 -75.0575 -75.0575 -75.0575 -75.0575 -40.8332 -40.8332 -40.8087 -40.8087 -40.7860 -40.7860 -39.2039 -39.2039 -39.1665 -39.1665 -39.1547 -39.1547 -38.8377 -38.8377 -38.7934 -38.7934 -38.7909 -38.7909 -32.2466 -32.2466 -11.2694 -11.2694 -10.7700 -10.7700 -10.7641 -10.7641 4.6996 4.6996 10.7908 10.7908 10.8095 10.8095 11.0622 11.0622 13.2531 13.2531 14.2655 14.2655 14.3090 14.3090 14.4375 14.4375 14.7023 14.7023 14.7058 14.7058 15.1338 15.1338 15.1640 15.1640 15.4292 15.4292 15.6548 15.6548 15.9249 15.9249 15.9461 15.9461 16.7544 16.7544 17.5746 17.5746 17.6221 17.6221 18.4769 18.4769 18.6685 18.6685 18.6721 18.6721 20.5852 20.5852 20.6106 20.6106 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 0.9932 0.9932 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 = 0.2857 0.2857 0.4286 ( 4561 PWs) bands (ev): -75.0641 -75.0641 -75.0597 -75.0597 -75.0579 -75.0579 -40.8346 -40.8346 -40.8035 -40.8035 -40.7904 -40.7904 -39.1991 -39.1991 -39.1693 -39.1693 -39.1561 -39.1561 -38.8428 -38.8428 -38.7922 -38.7922 -38.7870 -38.7870 -32.2459 -32.2459 -11.2731 -11.2731 -10.7773 -10.7773 -10.7643 -10.7643 5.0032 5.0032 10.1576 10.1576 10.6472 10.6472 10.9439 10.9439 13.6424 13.6424 14.1608 14.1608 14.3641 14.3641 14.6022 14.6022 14.8754 14.8754 14.9528 14.9528 15.1292 15.1292 15.1714 15.1714 15.4734 15.4734 15.4939 15.4939 15.9053 15.9053 16.0608 16.0608 16.6649 16.6649 17.3841 17.3841 17.8596 17.8596 18.3024 18.3024 18.4936 18.4936 18.6608 18.6608 20.4368 20.4368 20.7237 20.7237 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 = 0.2857 0.4286 0.4286 ( 4568 PWs) bands (ev): -75.0625 -75.0625 -75.0604 -75.0604 -75.0595 -75.0595 -40.8373 -40.8373 -40.7996 -40.7996 -40.7929 -40.7929 -39.1984 -39.1984 -39.1667 -39.1667 -39.1591 -39.1591 -38.8483 -38.8483 -38.7898 -38.7898 -38.7836 -38.7836 -32.2455 -32.2455 -11.2756 -11.2756 -10.7797 -10.7797 -10.7678 -10.7678 5.3204 5.3204 10.0529 10.0529 10.0846 10.0846 10.6935 10.6935 13.8184 13.8184 14.2325 14.2325 14.2977 14.2977 14.4938 14.4938 14.9558 14.9558 15.0223 15.0223 15.2971 15.2971 15.4478 15.4478 15.5162 15.5162 15.7325 15.7325 16.0478 16.0478 16.1281 16.1281 16.5983 16.5983 17.4486 17.4486 17.6544 17.6544 17.9585 17.9585 18.5120 18.5120 18.5826 18.5826 20.3796 20.3796 20.9860 20.9860 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 = 0.4286 0.4286 0.4286 ( 4599 PWs) bands (ev): -75.0623 -75.0623 -75.0612 -75.0612 -75.0612 -75.0612 -40.8418 -40.8418 -40.7961 -40.7961 -40.7937 -40.7937 -39.2009 -39.2009 -39.1632 -39.1632 -39.1604 -39.1604 -38.8545 -38.8545 -38.7835 -38.7835 -38.7832 -38.7832 -32.2455 -32.2455 -11.2771 -11.2771 -10.7763 -10.7763 -10.7751 -10.7751 5.6704 5.6704 9.9141 9.9141 9.9271 9.9271 10.0185 10.0185 13.7675 13.7675 14.2041 14.2041 14.2844 14.2844 14.3222 14.3222 14.9998 14.9998 15.0407 15.0407 15.1580 15.1580 15.9220 15.9220 15.9380 15.9380 16.1519 16.1519 16.1754 16.1754 16.5848 16.5848 16.7200 16.7200 17.4596 17.4596 17.4901 17.4901 18.0822 18.0822 18.0919 18.0919 18.1649 18.1649 20.6101 20.6101 20.6138 20.6138 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 0.9995 0.9995 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 the Fermi energy is 16.8221 ev ! total energy = -953.51762030 Ry Harris-Foulkes estimate = -953.51762030 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -484.39700466 Ry hartree contribution = 279.27465574 Ry xc contribution = -109.28417922 Ry ewald contribution = -639.11100973 Ry smearing contrib. (-TS) = -0.00008243 Ry convergence has been achieved in 12 iterations Writing output data file ScCo3C.save init_run : 1.23s CPU 1.49s WALL ( 1 calls) electrons : 45.84s CPU 47.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.16s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.70s CPU 40.83s WALL ( 12 calls) sum_band : 5.40s CPU 5.48s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.68s CPU 0.70s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 500 calls) cegterg : 38.38s CPU 38.87s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.34s WALL ( 240 calls) addusdens : 0.24s CPU 0.24s WALL ( 12 calls) Called by *egterg: h_psi : 24.49s CPU 24.78s WALL ( 1045 calls) s_psi : 0.72s CPU 0.78s WALL ( 1045 calls) g_psi : 0.04s CPU 0.05s WALL ( 785 calls) cdiaghg : 10.18s CPU 10.35s WALL ( 1025 calls) cegterg:over : 1.37s CPU 1.33s WALL ( 785 calls) cegterg:upda : 1.08s CPU 1.07s WALL ( 785 calls) cegterg:last : 0.40s CPU 0.39s WALL ( 240 calls) cdiaghg:chol : 0.61s CPU 0.60s WALL ( 1025 calls) cdiaghg:inve : 0.39s CPU 0.41s WALL ( 1025 calls) cdiaghg:para : 0.70s CPU 0.73s WALL ( 2050 calls) Called by h_psi: h_psi:vloc : 21.28s CPU 21.55s WALL ( 1045 calls) h_psi:vnl : 3.12s CPU 3.13s WALL ( 1045 calls) add_vuspsi : 1.70s CPU 1.66s WALL ( 1045 calls) General routines calbec : 1.88s CPU 1.95s WALL ( 1285 calls) fft : 0.08s CPU 0.09s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 24.04s CPU 24.28s WALL ( 238628 calls) interpolate : 0.04s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 8.03s CPU 7.94s WALL ( 239115 calls) PWSCF : 49.78s CPU 54.18s WALL This run was terminated on: 16:52:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=