Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 75 37 10 2899 1027 156 Max 76 38 11 2901 1039 161 Sum 2701 1353 385 104415 37121 5695 bravais-lattice index = 14 lattice parameter (alat) = 7.2601 a.u. unit-cell volume = 382.6790 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 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)= 7.260138 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Cd 12.00 112.41100 Cd( 1.00) Co 17.00 58.93320 Co( 1.00) N 5.00 14.00670 N( 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: 104415 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 37121 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 258, 82) NL pseudopotentials 0.30 Mb ( 129, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2901) G-vector shells 0.00 Mb ( 551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 258, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 150, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 67.99526, renormalised to 68.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 38.5 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 8.0 secs total energy = -963.15733107 Ry Harris-Foulkes estimate = -964.23257601 Ry estimated scf accuracy < 1.33227570 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.8 secs total energy = -962.43637394 Ry Harris-Foulkes estimate = -965.41209469 Ry estimated scf accuracy < 9.89449969 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -963.88426608 Ry Harris-Foulkes estimate = -963.90863597 Ry estimated scf accuracy < 0.06846487 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -963.89514998 Ry Harris-Foulkes estimate = -963.89800019 Ry estimated scf accuracy < 0.00568602 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-06, avg # of iterations = 2.3 total cpu time spent up to now is 24.1 secs total energy = -963.89620730 Ry Harris-Foulkes estimate = -963.89647261 Ry estimated scf accuracy < 0.00051043 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-07, avg # of iterations = 2.3 total cpu time spent up to now is 27.8 secs total energy = -963.89632044 Ry Harris-Foulkes estimate = -963.89639815 Ry estimated scf accuracy < 0.00018085 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 31.3 secs total energy = -963.89635681 Ry Harris-Foulkes estimate = -963.89636466 Ry estimated scf accuracy < 0.00001591 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35.1 secs total energy = -963.89636013 Ry Harris-Foulkes estimate = -963.89636018 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 2.5 total cpu time spent up to now is 38.8 secs total energy = -963.89636018 Ry Harris-Foulkes estimate = -963.89636019 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 42.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4625 PWs) bands (ev): -74.9494 -74.9494 -74.9303 -74.9303 -74.9303 -74.9303 -40.7376 -40.7376 -40.7376 -40.7376 -40.6664 -40.6664 -39.1332 -39.1332 -39.0453 -39.0453 -39.0453 -39.0453 -38.6559 -38.6559 -38.6559 -38.6559 -38.6470 -38.6470 -0.3691 -0.3691 7.7804 7.7804 7.7804 7.7804 8.4130 8.4130 8.4130 8.4130 8.5597 8.5597 9.4402 9.4402 11.8442 11.8442 11.8442 11.8442 11.8615 11.8615 13.9972 13.9972 13.9972 13.9972 14.0350 14.0350 14.8525 14.8525 14.8525 14.8525 15.7541 15.7541 15.7541 15.7541 16.3060 16.3060 16.3060 16.3060 16.3587 16.3587 16.7033 16.7033 16.7751 16.7751 16.7751 16.7751 17.0585 17.0585 18.8162 18.8162 20.5860 20.5860 20.9834 20.9834 20.9834 20.9834 23.8665 23.8665 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 0.9798 0.9798 0.9798 0.9798 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 0.1429 ( 4629 PWs) bands (ev): -74.9513 -74.9513 -74.9301 -74.9301 -74.9289 -74.9289 -40.7372 -40.7372 -40.7342 -40.7342 -40.6704 -40.6704 -39.1293 -39.1293 -39.0491 -39.0491 -39.0452 -39.0452 -38.6567 -38.6567 -38.6561 -38.6561 -38.6472 -38.6472 -0.2872 -0.2872 7.7950 7.7950 7.8095 7.8095 8.4255 8.4255 8.4313 8.4313 8.5580 8.5580 9.5156 9.5156 11.4370 11.4370 11.7769 11.7769 11.7833 11.7833 14.0028 14.0028 14.0981 14.0981 14.1182 14.1182 14.7039 14.7039 14.9386 14.9386 15.7460 15.7460 15.8597 15.8597 16.1932 16.1932 16.2249 16.2249 16.3059 16.3059 16.7000 16.7000 16.7696 16.7696 16.7699 16.7699 16.9809 16.9809 18.9422 18.9422 20.0823 20.0823 21.0661 21.0661 21.2985 21.2985 23.9253 23.9253 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 0.9865 0.9865 0.9861 0.9861 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 0.2857 ( 4633 PWs) bands (ev): -74.9480 -74.9480 -74.9331 -74.9331 -74.9297 -74.9297 -40.7373 -40.7373 -40.7261 -40.7261 -40.6786 -40.6786 -39.1190 -39.1190 -39.0594 -39.0594 -39.0448 -39.0448 -38.6578 -38.6578 -38.6556 -38.6556 -38.6488 -38.6488 -0.0914 -0.0914 7.8268 7.8268 7.8520 7.8520 8.4480 8.4480 8.4509 8.4509 8.5575 8.5575 9.4988 9.4988 11.1185 11.1185 11.6475 11.6475 11.6520 11.6520 13.9988 13.9988 14.0834 14.0834 14.2648 14.2648 14.2673 14.2673 15.1763 15.1763 15.7294 15.7294 15.7541 15.7541 16.0315 16.0315 16.0741 16.0741 16.2502 16.2502 16.6848 16.6848 16.7444 16.7444 16.7584 16.7584 16.7595 16.7595 19.1729 19.1729 19.4615 19.4615 21.7962 21.7962 22.0292 22.0292 24.1208 24.1208 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 0.9978 0.9978 0.9940 0.9940 0.9935 0.9935 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 ( 4632 PWs) bands (ev): -74.9448 -74.9448 -74.9361 -74.9361 -74.9297 -74.9297 -40.7372 -40.7372 -40.7162 -40.7162 -40.6886 -40.6886 -39.1067 -39.1067 -39.0714 -39.0714 -39.0446 -39.0446 -38.6585 -38.6585 -38.6550 -38.6550 -38.6503 -38.6503 0.0788 0.0788 7.8509 7.8509 7.8579 7.8579 8.3912 8.3912 8.4665 8.4665 8.5632 8.5632 9.2740 9.2740 11.5591 11.5591 11.5716 11.5716 11.7505 11.7505 12.9767 12.9767 13.9922 13.9922 14.3275 14.3275 14.3350 14.3350 15.4744 15.4744 15.5904 15.5904 15.6850 15.6850 15.9648 15.9648 16.0233 16.0233 16.2078 16.2078 16.4840 16.4840 16.6751 16.6751 16.7445 16.7445 16.7495 16.7495 19.0298 19.0298 19.6503 19.6503 22.4670 22.4670 22.6986 22.6986 24.5277 24.5277 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 0.9978 0.9978 0.9969 0.9969 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 ( 4629 PWs) bands (ev): -74.9499 -74.9499 -74.9306 -74.9306 -74.9300 -74.9300 -40.7369 -40.7369 -40.7320 -40.7320 -40.6731 -40.6731 -39.1257 -39.1257 -39.0510 -39.0510 -39.0466 -39.0466 -38.6597 -38.6597 -38.6546 -38.6546 -38.6465 -38.6465 -0.2054 -0.2054 7.8097 7.8097 7.8360 7.8360 8.4297 8.4297 8.4622 8.4622 8.5556 8.5556 9.5932 9.5932 11.1591 11.1591 11.6051 11.6051 11.6923 11.6923 14.0821 14.0821 14.1515 14.1515 14.1669 14.1669 14.6876 14.6876 14.8922 14.8922 15.7541 15.7541 15.8150 15.8150 16.0542 16.0542 16.1950 16.1950 16.3392 16.3392 16.6454 16.6454 16.7885 16.7885 16.8348 16.8348 16.9819 16.9819 19.0280 19.0280 20.2256 20.2256 20.5178 20.5178 21.4924 21.4924 24.4704 24.4704 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 0.9477 0.9477 0.3763 0.3763 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 ( 4628 PWs) bands (ev): -74.9469 -74.9469 -74.9331 -74.9331 -74.9304 -74.9304 -40.7366 -40.7366 -40.7248 -40.7248 -40.6808 -40.6808 -39.1159 -39.1159 -39.0601 -39.0601 -39.0470 -39.0470 -38.6630 -38.6630 -38.6544 -38.6544 -38.6452 -38.6452 -0.0106 -0.0106 7.8382 7.8382 7.8777 7.8777 8.4495 8.4495 8.4997 8.4997 8.5568 8.5568 9.5590 9.5590 10.7769 10.7769 11.5255 11.5255 11.5580 11.5580 14.0560 14.0560 14.1378 14.1378 14.3220 14.3220 14.3510 14.3510 15.0610 15.0610 15.6294 15.6294 15.7475 15.7475 15.8762 15.8762 16.1606 16.1606 16.3273 16.3273 16.5524 16.5524 16.6446 16.6446 16.9056 16.9056 17.0051 17.0051 19.2380 19.2380 19.5740 19.5740 21.0737 21.0737 22.2086 22.2086 24.7956 24.7956 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 0.0033 0.0033 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 ( 4627 PWs) bands (ev): -74.9436 -74.9436 -74.9360 -74.9360 -74.9306 -74.9306 -40.7365 -40.7365 -40.7161 -40.7161 -40.6897 -40.6897 -39.1042 -39.1042 -39.0715 -39.0715 -39.0468 -39.0468 -38.6650 -38.6650 -38.6546 -38.6546 -38.6443 -38.6443 0.1586 0.1586 7.8634 7.8634 7.8863 7.8863 8.4361 8.4361 8.4876 8.4876 8.5659 8.5659 9.2713 9.2713 10.9425 10.9425 11.4137 11.4137 11.8933 11.8933 13.1207 13.1207 14.1924 14.1924 14.3474 14.3474 14.3794 14.3794 15.3306 15.3306 15.4908 15.4908 15.7071 15.7071 15.8155 15.8155 16.1336 16.1336 16.3052 16.3052 16.4523 16.4523 16.4827 16.4827 16.9147 16.9147 16.9760 16.9760 19.3720 19.3720 19.4124 19.4124 21.6523 21.6523 22.8910 22.8910 24.2566 24.2566 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 0.0017 0.0017 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 ( 4619 PWs) bands (ev): -74.9446 -74.9446 -74.9343 -74.9343 -74.9310 -74.9310 -40.7353 -40.7353 -40.7208 -40.7208 -40.6865 -40.6865 -39.1075 -39.1075 -39.0637 -39.0637 -39.0513 -39.0513 -38.6688 -38.6688 -38.6547 -38.6547 -38.6400 -38.6400 0.1818 0.1818 7.8627 7.8627 7.9148 7.9148 8.4807 8.4807 8.5421 8.5421 8.6013 8.6013 9.6413 9.6413 10.0276 10.0276 11.2891 11.2891 11.6615 11.6615 14.0421 14.0421 14.2098 14.2098 14.3176 14.3176 14.5408 14.5408 14.9586 14.9586 15.4380 15.4380 15.5616 15.5616 15.9013 15.9013 16.3179 16.3179 16.3460 16.3460 16.3958 16.3958 16.4774 16.4774 17.0587 17.0587 17.2411 17.2411 18.8232 18.8232 20.0533 20.0533 20.6934 20.6934 22.9383 22.9383 23.8785 23.8785 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 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 4613 PWs) bands (ev): -74.9417 -74.9417 -74.9357 -74.9357 -74.9321 -74.9321 -40.7348 -40.7348 -40.7153 -40.7153 -40.6929 -40.6929 -39.0974 -39.0974 -39.0717 -39.0717 -39.0529 -39.0529 -38.6722 -38.6722 -38.6552 -38.6552 -38.6369 -38.6369 0.3489 0.3489 7.8920 7.8920 7.9237 7.9237 8.5059 8.5059 8.5417 8.5417 8.6413 8.6413 9.2691 9.2691 9.9677 9.9677 11.1274 11.1274 12.0247 12.0247 13.4546 13.4546 14.1955 14.1955 14.4595 14.4595 14.6550 14.6550 15.1431 15.1431 15.3166 15.3166 15.4392 15.4392 15.9095 15.9095 16.2206 16.2206 16.2778 16.2778 16.3930 16.3930 16.4856 16.4856 17.1451 17.1451 17.2058 17.2058 18.5791 18.5791 20.1466 20.1466 21.1195 21.1195 23.0238 23.0238 23.7184 23.7184 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 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 4616 PWs) bands (ev): -74.9391 -74.9391 -74.9363 -74.9363 -74.9344 -74.9344 -40.7336 -40.7336 -40.7141 -40.7141 -40.6961 -40.6961 -39.0897 -39.0897 -39.0732 -39.0732 -39.0591 -39.0591 -38.6763 -38.6763 -38.6557 -38.6557 -38.6328 -38.6328 0.5141 0.5141 7.9190 7.9190 7.9434 7.9434 8.5443 8.5443 8.5657 8.5657 8.7722 8.7722 9.2582 9.2582 9.2936 9.2936 10.9305 10.9305 12.2708 12.2708 13.7324 13.7324 13.7814 13.7814 14.6152 14.6152 14.9892 14.9892 15.1372 15.1372 15.1768 15.1768 15.2561 15.2561 15.9879 15.9879 16.0093 16.0093 16.0781 16.0781 16.4161 16.4161 16.8638 16.8638 17.2681 17.2681 17.3213 17.3213 17.7843 17.7843 20.8217 20.8217 21.1533 21.1533 22.0309 22.0309 24.8278 24.8278 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 0.0668 0.0668 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 ( 4635 PWs) bands (ev): -74.9494 -74.9494 -74.9308 -74.9308 -74.9308 -74.9308 -40.7369 -40.7369 -40.7295 -40.7295 -40.6758 -40.6758 -39.1224 -39.1224 -39.0524 -39.0524 -39.0485 -39.0485 -38.6635 -38.6635 -38.6522 -38.6522 -38.6459 -38.6459 -0.1240 -0.1240 7.8190 7.8190 7.8627 7.8627 8.4343 8.4343 8.4877 8.4877 8.5547 8.5547 9.6680 9.6680 11.1168 11.1168 11.1431 11.1431 11.6847 11.6847 14.1043 14.1043 14.2280 14.2280 14.2378 14.2378 14.7648 14.7648 14.7650 14.7650 15.7129 15.7129 15.7917 15.7917 15.8549 15.8549 16.2878 16.2878 16.3039 16.3039 16.4830 16.4830 16.9304 16.9304 16.9881 16.9881 16.9899 16.9899 19.0869 19.0869 20.4699 20.4699 20.6784 20.6784 20.7488 20.7488 25.5237 25.5243 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 0.0005 0.0005 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 ( 4617 PWs) bands (ev): -74.9463 -74.9463 -74.9325 -74.9325 -74.9307 -74.9307 -40.7368 -40.7368 -40.7227 -40.7227 -40.6827 -40.6827 -39.1130 -39.1130 -39.0606 -39.0606 -39.0489 -39.0489 -38.6683 -38.6683 -38.6505 -38.6505 -38.6439 -38.6439 0.0704 0.0704 7.8363 7.8363 7.9050 7.9050 8.4400 8.4400 8.5218 8.5218 8.5716 8.5716 9.6153 9.6153 10.6609 10.6609 11.0727 11.0727 11.6405 11.6405 14.0341 14.0341 14.2492 14.2492 14.3846 14.3846 14.4442 14.4442 14.9799 14.9799 15.5936 15.5936 15.6970 15.6970 15.7512 15.7512 16.1893 16.1893 16.3186 16.3186 16.3583 16.3583 16.8156 16.8156 17.0250 17.0250 17.2015 17.2015 19.2465 19.2465 19.8344 19.8344 20.7613 20.7613 21.6981 21.6981 24.9675 24.9675 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 0.7116 0.7116 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 ( 4626 PWs) bands (ev): -74.9428 -74.9428 -74.9361 -74.9361 -74.9313 -74.9313 -40.7370 -40.7370 -40.7151 -40.7151 -40.6907 -40.6907 -39.1022 -39.1022 -39.0713 -39.0713 -39.0489 -39.0489 -38.6712 -38.6712 -38.6504 -38.6504 -38.6424 -38.6424 0.2393 0.2393 7.8467 7.8467 7.9214 7.9214 8.4213 8.4213 8.5032 8.5032 8.6018 8.6018 9.2874 9.2874 10.7539 10.7539 11.0326 11.0326 11.9366 11.9366 13.2540 13.2540 14.2785 14.2785 14.3924 14.3924 14.4719 14.4719 15.2593 15.2593 15.4981 15.4981 15.6053 15.6053 15.7220 15.7220 16.1575 16.1575 16.2694 16.2694 16.3687 16.3687 16.6491 16.6491 16.8422 16.8422 17.3333 17.3333 19.3998 19.3998 19.6453 19.6453 20.8334 20.8334 22.8963 22.8963 24.4141 24.4141 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 0.2590 0.2590 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 ( 4616 PWs) bands (ev): -74.9437 -74.9437 -74.9338 -74.9338 -74.9320 -74.9320 -40.7375 -40.7375 -40.7179 -40.7179 -40.6876 -40.6876 -39.1056 -39.1056 -39.0640 -39.0640 -39.0527 -39.0527 -38.6750 -38.6750 -38.6487 -38.6487 -38.6399 -38.6399 0.2637 0.2637 7.8360 7.8360 7.9371 7.9371 8.4247 8.4247 8.5544 8.5544 8.6235 8.6235 9.6719 9.6719 10.0603 10.0603 10.8428 10.8428 11.7237 11.7237 14.0001 14.0001 14.2901 14.2901 14.4590 14.4590 14.6323 14.6323 14.9057 14.9057 15.4626 15.4626 15.5498 15.5498 15.7769 15.7769 16.0583 16.0583 16.3057 16.3057 16.3663 16.3663 16.7420 16.7420 17.2896 17.2896 17.3810 17.3810 18.9895 18.9895 20.0664 20.0664 20.4471 20.4471 21.9110 21.9110 24.3400 24.3400 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 0.9982 0.9982 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 ( 4626 PWs) bands (ev): -74.9417 -74.9417 -74.9362 -74.9362 -74.9325 -74.9325 -40.7379 -40.7379 -40.7125 -40.7125 -40.6934 -40.6934 -39.0968 -39.0968 -39.0712 -39.0712 -39.0542 -39.0542 -38.6791 -38.6791 -38.6485 -38.6485 -38.6367 -38.6367 0.4317 0.4317 7.8381 7.8381 7.9406 7.9406 8.4086 8.4086 8.5409 8.5409 8.6811 8.6811 9.3325 9.3325 9.9683 9.9683 10.7604 10.7604 12.0484 12.0484 13.5807 13.5807 14.1939 14.1939 14.5975 14.5975 14.7371 14.7371 15.1230 15.1230 15.3449 15.3449 15.5163 15.5163 15.6880 15.6880 15.9707 15.9707 16.3774 16.3774 16.4627 16.4627 16.5759 16.5759 17.0934 17.0934 17.6090 17.6090 18.7054 18.7054 20.1758 20.1758 20.4259 20.4259 22.7204 22.7204 23.7150 23.7150 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 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 4615 PWs) bands (ev): -74.9392 -74.9392 -74.9361 -74.9361 -74.9346 -74.9346 -40.7387 -40.7387 -40.7097 -40.7097 -40.6962 -40.6962 -39.0912 -39.0912 -39.0712 -39.0712 -39.0595 -39.0595 -38.6835 -38.6835 -38.6483 -38.6483 -38.6326 -38.6326 0.5991 0.5991 7.8497 7.8497 7.9202 7.9202 8.4020 8.4020 8.5426 8.5426 8.7549 8.7549 9.3523 9.3523 9.4158 9.4158 10.6149 10.6149 12.2740 12.2740 13.8480 13.8480 13.9343 13.9343 14.7450 14.7450 15.0170 15.0170 15.1099 15.1099 15.2826 15.2826 15.3688 15.3688 15.7002 15.7002 15.7542 15.7542 16.3883 16.3883 16.4430 16.4430 16.8112 16.8112 17.2979 17.2979 17.5887 17.5887 17.8579 17.8579 20.5262 20.5262 20.6729 20.6729 22.2435 22.2435 23.6384 23.6384 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 0.7733 0.7733 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 ( 4614 PWs) bands (ev): -74.9427 -74.9427 -74.9334 -74.9334 -74.9334 -74.9334 -40.7408 -40.7408 -40.7123 -40.7123 -40.6910 -40.6910 -39.1005 -39.1005 -39.0659 -39.0659 -39.0556 -39.0556 -38.6832 -38.6832 -38.6415 -38.6415 -38.6389 -38.6389 0.4593 0.4593 7.7923 7.7923 7.9309 7.9309 8.3470 8.3470 8.6127 8.6127 8.6199 8.6199 9.6717 9.6717 10.0864 10.0864 10.1466 10.1466 11.8722 11.8722 13.9603 13.9603 14.5380 14.5380 14.5699 14.5699 14.8243 14.8243 14.8333 14.8333 15.4836 15.4836 15.5805 15.5805 15.6082 15.6082 15.7698 15.7698 16.3593 16.3593 16.3783 16.3783 16.8540 16.8540 17.5395 17.5395 17.5424 17.5424 19.2252 19.2252 19.7014 19.7014 19.7622 19.7622 21.8343 21.8343 25.0051 25.0085 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 0.1280 0.1280 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 ( 4619 PWs) bands (ev): -74.9400 -74.9400 -74.9362 -74.9362 -74.9339 -74.9339 -40.7432 -40.7432 -40.7073 -40.7073 -40.6946 -40.6946 -39.0952 -39.0952 -39.0695 -39.0695 -39.0572 -39.0572 -38.6881 -38.6881 -38.6403 -38.6403 -38.6354 -38.6354 0.6299 0.6299 7.7592 7.7592 7.8878 7.8878 8.2873 8.2873 8.5714 8.5714 8.6854 8.6854 9.4475 9.4475 9.8688 9.8688 10.1498 10.1498 12.1495 12.1495 13.9027 13.9027 14.2991 14.2991 14.8374 14.8374 14.9291 14.9291 15.0820 15.0820 15.4149 15.4149 15.4652 15.4652 15.6302 15.6302 15.6859 15.6859 16.4300 16.4300 16.4846 16.4846 16.7654 16.7654 17.1439 17.1439 17.9717 17.9717 18.8816 18.8816 19.1758 19.1758 19.9332 19.9332 22.4842 22.4842 23.6835 23.6835 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 0.9900 0.9900 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 ( 4617 PWs) bands (ev): -74.9381 -74.9381 -74.9362 -74.9362 -74.9358 -74.9358 -40.7466 -40.7466 -40.7033 -40.7033 -40.6964 -40.6964 -39.0939 -39.0939 -39.0674 -39.0674 -39.0605 -39.0605 -38.6934 -38.6934 -38.6380 -38.6380 -38.6321 -38.6321 0.8033 0.8033 7.7140 7.7140 7.7948 7.7948 8.1821 8.1821 8.5763 8.5763 8.7023 8.7023 9.4918 9.4918 9.5714 9.5714 10.0132 10.0132 12.3017 12.3017 14.2146 14.2146 14.4100 14.4100 15.0337 15.0337 15.0738 15.0738 15.1364 15.1364 15.3989 15.3989 15.4470 15.4470 15.5182 15.5182 15.6023 15.6023 16.4816 16.4816 16.6609 16.6609 16.7124 16.7124 17.2480 17.2480 17.5961 17.5961 18.2923 18.2923 19.4854 19.4854 19.5742 19.5742 22.0046 22.0046 23.4961 23.4961 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 0.9998 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 = 0.4286 0.4286 0.4286 ( 4641 PWs) bands (ev): -74.9377 -74.9377 -74.9371 -74.9371 -74.9371 -74.9371 -40.7518 -40.7518 -40.6994 -40.6994 -40.6970 -40.6970 -39.0957 -39.0957 -39.0645 -39.0645 -39.0619 -39.0619 -38.6993 -38.6993 -38.6321 -38.6321 -38.6318 -38.6318 0.9827 0.9827 7.6154 7.6154 7.6559 7.6559 8.0073 8.0073 8.6448 8.6448 8.6534 8.6534 9.5511 9.5511 9.6042 9.6042 9.6856 9.6856 12.3452 12.3452 14.7370 14.7370 15.0257 15.0257 15.0714 15.0714 15.1710 15.1710 15.1760 15.1760 15.2878 15.2878 15.5067 15.5067 15.5860 15.5860 15.7344 15.7344 16.5394 16.5394 16.5698 16.5698 16.8137 16.8137 17.1004 17.1004 17.1344 17.1344 18.6286 18.6286 18.6685 18.6685 18.8852 18.8852 21.0105 21.0105 24.7399 24.7399 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 0.7402 0.7402 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 16.8279 ev ! total energy = -963.89636018 Ry Harris-Foulkes estimate = -963.89636018 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -465.90716661 Ry hartree contribution = 280.01928998 Ry xc contribution = -115.80353657 Ry ewald contribution = -662.20455967 Ry smearing contrib. (-TS) = -0.00038731 Ry convergence has been achieved in 10 iterations Writing output data file CdCo3N.save init_run : 1.40s CPU 1.72s WALL ( 1 calls) electrons : 37.66s CPU 39.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.20s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.86s CPU 32.96s WALL ( 10 calls) sum_band : 4.99s CPU 5.09s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 0.74s CPU 0.77s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 420 calls) cegterg : 30.70s CPU 31.16s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.28s WALL ( 200 calls) addusdens : 0.41s CPU 0.43s WALL ( 10 calls) Called by *egterg: h_psi : 21.30s CPU 21.55s WALL ( 708 calls) s_psi : 0.72s CPU 0.67s WALL ( 708 calls) g_psi : 0.03s CPU 0.04s WALL ( 488 calls) cdiaghg : 6.76s CPU 6.72s WALL ( 688 calls) cegterg:over : 1.07s CPU 1.13s WALL ( 488 calls) cegterg:upda : 0.68s CPU 0.76s WALL ( 488 calls) cegterg:last : 0.30s CPU 0.34s WALL ( 200 calls) cdiaghg:chol : 0.42s CPU 0.39s WALL ( 688 calls) cdiaghg:inve : 0.29s CPU 0.26s WALL ( 688 calls) cdiaghg:para : 0.45s CPU 0.48s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 18.50s CPU 18.77s WALL ( 708 calls) h_psi:vnl : 2.70s CPU 2.70s WALL ( 708 calls) add_vuspsi : 1.44s CPU 1.42s WALL ( 708 calls) General routines calbec : 1.72s CPU 1.72s WALL ( 908 calls) fft : 0.11s CPU 0.11s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 20.72s CPU 20.91s WALL ( 204824 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 6.62s CPU 6.74s WALL ( 205233 calls) PWSCF : 41.82s CPU 47.71s WALL This run was terminated on: 16:44: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=