Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:44 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 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 51 27 8 1654 662 108 Max 52 28 9 1656 678 113 Sum 1861 1005 293 59589 24111 3911 bravais-lattice index = 14 lattice parameter (alat) = 7.5910 a.u. unit-cell volume = 437.4234 (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 = 55.0000 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)= 7.591029 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 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. # 2 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 PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 1.00) Rh 17.00 102.90550 Rh( 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 59589 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 24111 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 176, 80) NL pseudopotentials 0.20 Mb ( 88, 150) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1655) G-vector shells 0.00 Mb ( 383) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 176, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.37 Mb ( 150, 2, 80) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 65.99592, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 1.4 total cpu time spent up to now is 8.0 secs total energy = -789.69099738 Ry Harris-Foulkes estimate = -790.01189165 Ry estimated scf accuracy < 0.39687126 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 4.2 total cpu time spent up to now is 11.9 secs total energy = -788.43787866 Ry Harris-Foulkes estimate = -790.56573259 Ry estimated scf accuracy < 11.48159832 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 4.2 total cpu time spent up to now is 15.3 secs total energy = -789.91951213 Ry Harris-Foulkes estimate = -789.97929151 Ry estimated scf accuracy < 0.28243664 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.4 secs total energy = -789.92405740 Ry Harris-Foulkes estimate = -789.93923718 Ry estimated scf accuracy < 0.10690698 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.9 total cpu time spent up to now is 19.4 secs total energy = -789.91415873 Ry Harris-Foulkes estimate = -789.92633512 Ry estimated scf accuracy < 0.05553250 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-05, avg # of iterations = 2.9 total cpu time spent up to now is 21.7 secs total energy = -789.91436047 Ry Harris-Foulkes estimate = -789.91739243 Ry estimated scf accuracy < 0.01056126 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 3.5 total cpu time spent up to now is 24.1 secs total energy = -789.91552241 Ry Harris-Foulkes estimate = -789.91562165 Ry estimated scf accuracy < 0.00039041 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 3.7 total cpu time spent up to now is 26.9 secs total energy = -789.91559987 Ry Harris-Foulkes estimate = -789.91560396 Ry estimated scf accuracy < 0.00001879 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.8 total cpu time spent up to now is 29.3 secs total energy = -789.91560316 Ry Harris-Foulkes estimate = -789.91560360 Ry estimated scf accuracy < 0.00000126 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 3.5 total cpu time spent up to now is 31.9 secs total energy = -789.91560349 Ry Harris-Foulkes estimate = -789.91560349 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 4.0 total cpu time spent up to now is 35.4 secs total energy = -789.91560349 Ry Harris-Foulkes estimate = -789.91560350 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.1 total cpu time spent up to now is 37.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev): -59.1395 -59.1395 -59.0792 -59.0792 -59.0792 -59.0792 -30.0635 -30.0635 -29.8100 -29.8100 -29.8100 -29.8100 -29.6360 -29.6360 -26.2001 -26.2001 -25.9670 -25.9670 -25.9670 -25.9670 -25.6139 -25.6139 -25.6139 -25.6139 -25.6062 -25.6062 -9.0262 -9.0262 -8.5189 -8.5189 -8.5189 -8.5189 5.1021 5.1021 13.1324 13.1324 14.2780 14.2780 14.2860 14.2860 14.2860 14.2860 14.6233 14.6233 14.6233 14.6233 16.3451 16.3451 16.3451 16.3451 16.5388 16.5388 17.2041 17.2041 17.2041 17.2041 17.3812 17.3812 17.8408 17.8408 17.8408 17.8408 19.5541 19.5541 19.7017 19.7017 19.7147 19.7147 19.7147 19.7147 22.2711 22.2711 22.2711 22.2711 23.2699 23.2699 23.2699 23.2699 23.2739 23.2739 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 0.8207 0.8207 0.6382 0.6382 0.6382 0.6382 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 0.1667 ( 3006 PWs) bands (ev): -59.1360 -59.1360 -59.0828 -59.0828 -59.0792 -59.0792 -30.0676 -30.0676 -29.8098 -29.8098 -29.7981 -29.7981 -29.6441 -29.6441 -26.1850 -26.1850 -25.9772 -25.9772 -25.9626 -25.9626 -25.6197 -25.6197 -25.6177 -25.6177 -25.6081 -25.6081 -9.0307 -9.0307 -8.5270 -8.5270 -8.5206 -8.5206 5.3054 5.3054 13.3959 13.3959 14.2913 14.2913 14.3005 14.3005 14.3821 14.3821 14.7216 14.7216 14.8639 14.8639 14.9714 14.9714 16.1575 16.1575 16.2718 16.2718 17.0964 17.0964 17.3916 17.3916 17.5201 17.5201 17.8609 17.8609 18.4401 18.4401 19.4696 19.4696 19.6321 19.6321 19.7978 19.7978 19.8567 19.8567 22.1527 22.1527 22.3115 22.3115 22.5111 22.5111 22.5392 22.5392 23.2500 23.2500 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 0.9987 0.9987 0.0039 0.0039 0.0001 0.0001 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 0.3333 ( 3018 PWs) bands (ev): -59.1269 -59.1269 -59.0920 -59.0920 -59.0792 -59.0792 -30.0754 -30.0754 -29.8095 -29.8095 -29.7702 -29.7702 -29.6648 -29.6648 -26.1473 -26.1473 -26.0051 -26.0051 -25.9532 -25.9532 -25.6312 -25.6312 -25.6278 -25.6278 -25.6096 -25.6096 -9.0396 -9.0396 -8.5425 -8.5425 -8.5239 -8.5239 5.7814 5.7814 13.0751 13.0751 14.1919 14.1919 14.3125 14.3125 14.3549 14.3549 14.6181 14.6181 15.0094 15.0094 15.4785 15.4785 15.8940 15.8940 15.9825 15.9825 16.7641 16.7641 17.6202 17.6202 17.7528 17.7528 17.9159 17.9159 18.0896 18.0896 18.8762 18.8762 19.6605 19.6605 20.0967 20.0967 20.1532 20.1532 21.5320 21.5320 21.5685 21.5685 21.9206 21.9206 22.1472 22.1472 23.2117 23.2117 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 0.9896 0.9896 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 0.0000-0.5000 ( 3026 PWs) bands (ev): -59.1195 -59.1195 -59.0994 -59.0994 -59.0791 -59.0791 -30.0790 -30.0790 -29.8093 -29.8093 -29.7515 -29.7515 -29.6804 -29.6804 -26.1195 -26.1195 -26.0279 -26.0279 -25.9483 -25.9483 -25.6369 -25.6369 -25.6335 -25.6335 -25.6101 -25.6101 -9.0441 -9.0441 -8.5501 -8.5501 -8.5256 -8.5256 6.0707 6.0707 12.3347 12.3347 14.3224 14.3224 14.3705 14.3705 14.7672 14.7672 14.8512 14.8512 14.9842 14.9842 15.7830 15.7830 15.8649 15.8649 15.9287 15.9287 16.5733 16.5733 17.4025 17.4025 17.7339 17.7339 17.9017 17.9017 17.9845 17.9845 18.5160 18.5160 19.6648 19.6648 20.2575 20.2575 20.3020 20.3020 21.1180 21.1180 21.1570 21.1570 21.8086 21.8086 21.9393 21.9393 23.1945 23.1945 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 0.9857 0.9857 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 0.1667 0.1667 ( 3005 PWs) bands (ev): -59.1326 -59.1326 -59.0843 -59.0843 -59.0811 -59.0811 -30.0707 -30.0707 -29.8045 -29.8045 -29.7929 -29.7929 -29.6520 -29.6520 -26.1718 -26.1718 -25.9832 -25.9832 -25.9620 -25.9620 -25.6367 -25.6367 -25.6167 -25.6167 -25.6012 -25.6012 -9.0342 -9.0342 -8.5311 -8.5311 -8.5244 -8.5244 5.5099 5.5099 13.6222 13.6222 14.0800 14.0800 14.1401 14.1401 14.4312 14.4312 14.6282 14.6282 14.9539 14.9539 15.0603 15.0603 15.7850 15.7850 16.1214 16.1214 17.0945 17.0945 17.4477 17.4477 17.5746 17.5746 18.0225 18.0225 18.2270 18.2270 19.2410 19.2410 19.3681 19.3681 20.1907 20.1907 20.2580 20.2580 21.8577 21.8577 22.2731 22.2731 22.3399 22.3399 22.3568 22.3568 22.8457 22.8457 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 0.1667 0.3333 ( 3011 PWs) bands (ev): -59.1240 -59.1240 -59.0923 -59.0923 -59.0818 -59.0818 -30.0765 -30.0765 -29.8030 -29.8030 -29.7692 -29.7692 -29.6722 -29.6722 -26.1391 -26.1391 -26.0069 -26.0069 -25.9553 -25.9553 -25.6554 -25.6554 -25.6230 -25.6230 -25.5951 -25.5951 -9.0415 -9.0415 -8.5434 -8.5434 -8.5279 -8.5279 5.9917 5.9917 12.8585 12.8585 13.7967 13.7967 14.0150 14.0150 14.4273 14.4273 14.9965 14.9965 15.2261 15.2261 15.6106 15.6106 15.9044 15.9044 16.0001 16.0001 16.7568 16.7568 17.4419 17.4419 17.7015 17.7015 17.8419 17.8419 18.0593 18.0593 18.7713 18.7713 19.1551 19.1551 20.4471 20.4471 20.6199 20.6199 21.4293 21.4293 21.6004 21.6004 21.9092 21.9092 22.2994 22.2994 22.7093 22.7093 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 0.1667-0.5000 ( 3012 PWs) bands (ev): -59.1167 -59.1167 -59.0994 -59.0994 -59.0819 -59.0819 -30.0792 -30.0792 -29.8032 -29.8032 -29.7514 -29.7514 -29.6876 -29.6876 -26.1157 -26.1157 -26.0264 -26.0264 -25.9512 -25.9512 -25.6633 -25.6633 -25.6264 -25.6264 -25.5933 -25.5933 -9.0452 -9.0452 -8.5497 -8.5497 -8.5294 -8.5294 6.2877 6.2877 12.1553 12.1553 13.6886 13.6886 13.9647 13.9647 15.0827 15.0827 15.1888 15.1888 15.2540 15.2540 15.8561 15.8561 15.9250 15.9250 16.1650 16.1650 16.5414 16.5414 17.1548 17.1548 17.4739 17.4739 17.9469 17.9469 18.0409 18.0409 18.4842 18.4842 19.0706 19.0706 20.4696 20.4696 20.7915 20.7915 21.2228 21.2228 21.3906 21.3906 21.6780 21.6780 22.0725 22.0725 22.6998 22.6998 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 0.3333 0.3333 ( 3003 PWs) bands (ev): -59.1163 -59.1163 -59.0943 -59.0943 -59.0873 -59.0873 -30.0786 -30.0786 -29.7912 -29.7912 -29.7619 -29.7619 -29.6910 -29.6910 -26.1195 -26.1195 -26.0166 -26.0166 -25.9564 -25.9564 -25.6768 -25.6768 -25.6299 -25.6299 -25.5767 -25.5767 -9.0455 -9.0455 -8.5470 -8.5470 -8.5340 -8.5340 6.4967 6.4967 12.4458 12.4458 12.6170 12.6170 13.7111 13.7111 15.0276 15.0276 15.4969 15.4969 15.7054 15.7054 15.9229 15.9229 16.0150 16.0150 16.1901 16.1901 16.6065 16.6065 16.9385 16.9385 17.5472 17.5472 17.9911 17.9911 18.1662 18.1662 18.3810 18.3810 18.6246 18.6246 20.6887 20.6887 21.1208 21.1208 21.3534 21.3534 21.6139 21.6139 21.8005 21.8005 21.9648 21.9648 22.2468 22.2468 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 0.3333-0.5000 ( 3018 PWs) bands (ev): -59.1094 -59.1094 -59.0993 -59.0993 -59.0892 -59.0892 -30.0796 -30.0796 -29.7873 -29.7873 -29.7516 -29.7516 -29.7053 -29.7053 -26.1066 -26.1066 -26.0260 -26.0260 -25.9556 -25.9556 -25.6850 -25.6850 -25.6337 -25.6337 -25.5699 -25.5699 -9.0476 -9.0476 -8.5502 -8.5502 -8.5358 -8.5358 6.8166 6.8166 11.8500 11.8500 12.4023 12.4023 13.6012 13.6012 15.6690 15.6690 15.6822 15.6822 15.8599 15.8599 16.0096 16.0096 16.1508 16.1508 16.3597 16.3597 16.4872 16.4872 16.6848 16.6848 17.2473 17.2473 18.0742 18.0742 18.2226 18.2226 18.3286 18.3286 18.3329 18.3329 20.6876 20.6876 21.2385 21.2385 21.3111 21.3111 21.3989 21.3989 21.7702 21.7702 21.8559 21.8559 22.1064 22.1064 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 = 0.0000-0.5000-0.5000 ( 3016 PWs) bands (ev): -59.0993 -59.0993 -59.0993 -59.0993 -59.0993 -59.0993 -30.0798 -30.0798 -29.7755 -29.7755 -29.7524 -29.7524 -29.7173 -29.7173 -26.1010 -26.1010 -26.0276 -26.0276 -25.9568 -25.9568 -25.6929 -25.6929 -25.6378 -25.6378 -25.5607 -25.5607 -9.0488 -9.0488 -8.5515 -8.5515 -8.5378 -8.5378 7.1607 7.1607 11.6884 11.6884 11.7508 11.7508 13.4721 13.4721 15.9846 15.9846 16.0736 16.0736 16.1158 16.1158 16.1558 16.1558 16.2628 16.2628 16.2754 16.2754 16.5471 16.5471 16.7421 16.7421 16.9520 16.9520 17.7246 17.7246 17.9635 17.9635 18.3998 18.3998 18.5693 18.5693 20.7341 20.7341 20.9257 20.9257 21.4332 21.4332 21.4555 21.4555 21.5420 21.5420 21.9053 21.9053 21.9617 21.9617 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 = 0.1667 0.1667 0.1667 ( 3026 PWs) bands (ev): -59.1295 -59.1295 -59.0843 -59.0843 -59.0843 -59.0843 -30.0727 -30.0727 -29.7985 -29.7985 -29.7900 -29.7900 -29.6596 -29.6596 -26.1611 -26.1611 -25.9875 -25.9875 -25.9622 -25.9622 -25.6559 -25.6559 -25.6051 -25.6051 -25.6010 -25.6010 -9.0371 -9.0371 -8.5343 -8.5343 -8.5278 -8.5278 5.7155 5.7155 13.6923 13.6923 13.8375 13.8375 13.9208 13.9208 14.0775 14.0775 15.1049 15.1049 15.1337 15.1337 15.3217 15.3217 15.3259 15.3259 16.1419 16.1419 17.2886 17.2886 17.4592 17.4592 17.6300 17.6300 17.8638 17.8638 17.9535 17.9535 18.6782 18.6782 19.6269 19.6269 20.4942 20.4942 20.5405 20.5405 21.5470 21.5470 21.9394 21.9394 21.9611 21.9611 22.8190 22.8190 22.8268 22.8268 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 0.9991 0.9991 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 = 0.1667 0.1667 0.3333 ( 3017 PWs) bands (ev): -59.1213 -59.1213 -59.0925 -59.0925 -59.0842 -59.0842 -30.0764 -30.0764 -29.7983 -29.7983 -29.7683 -29.7683 -29.6791 -29.6791 -26.1353 -26.1353 -26.0056 -26.0056 -25.9573 -25.9573 -25.6787 -25.6787 -25.6063 -25.6063 -25.5917 -25.5917 -9.0428 -9.0428 -8.5438 -8.5438 -8.5310 -8.5310 6.2033 6.2033 12.6456 12.6456 13.4561 13.4561 13.6062 13.6062 14.6222 14.6222 15.2022 15.2022 15.5710 15.5710 15.6314 15.6314 15.9380 15.9380 16.0855 16.0855 16.9024 16.9024 17.3873 17.3873 17.5186 17.5186 17.7912 17.7912 17.9709 17.9709 18.2914 18.2914 19.3966 19.3966 20.3652 20.3652 20.9938 20.9938 21.1714 21.1714 21.5186 21.5186 22.0054 22.0054 22.5206 22.5206 22.8205 22.8205 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 = 0.1667 0.1667-0.5000 ( 2976 PWs) bands (ev): -59.1143 -59.1143 -59.0993 -59.0993 -59.0841 -59.0841 -30.0782 -30.0782 -29.7992 -29.7992 -29.7513 -29.7513 -29.6940 -29.6940 -26.1180 -26.1180 -26.0198 -26.0198 -25.9538 -25.9538 -25.6880 -25.6880 -25.6078 -25.6078 -25.5883 -25.5883 -9.0455 -9.0455 -8.5488 -8.5488 -8.5320 -8.5320 6.5064 6.5064 11.9779 11.9779 13.3121 13.3121 13.5266 13.5266 15.2410 15.2410 15.2707 15.2707 15.6551 15.6551 15.8234 15.8234 15.9815 15.9815 16.4673 16.4673 16.7672 16.7672 17.0726 17.0726 17.1132 17.1132 17.8717 17.8717 18.0818 18.0818 18.2046 18.2046 19.1632 19.1632 20.2139 20.2139 21.0435 21.0435 21.1605 21.1605 21.6101 21.6101 22.0057 22.0057 22.2341 22.2341 22.4775 22.4775 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 = 0.1667 0.3333 0.3333 ( 3025 PWs) bands (ev): -59.1145 -59.1145 -59.0942 -59.0942 -59.0892 -59.0892 -30.0762 -30.0762 -29.7916 -29.7916 -29.7602 -29.7602 -29.6965 -29.6965 -26.1264 -26.1264 -26.0067 -26.0067 -25.9587 -25.9587 -25.7054 -25.7054 -25.6026 -25.6026 -25.5755 -25.5755 -9.0454 -9.0454 -8.5460 -8.5460 -8.5356 -8.5356 6.7153 6.7153 12.2350 12.2350 12.4153 12.4153 13.2382 13.2382 15.0518 15.0518 15.5410 15.5410 15.8008 15.8008 15.8775 15.8775 16.2595 16.2595 16.5725 16.5725 16.8388 16.8388 16.9411 16.9411 17.3818 17.3818 17.6901 17.6901 18.0018 18.0018 18.1397 18.1397 19.2239 19.2239 20.6797 20.6797 20.7457 20.7457 21.3247 21.3247 21.4014 21.4014 21.6103 21.6103 22.7743 22.7743 23.0211 23.0211 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 = 0.1667 0.3333-0.5000 ( 3018 PWs) bands (ev): -59.1080 -59.1080 -59.0993 -59.0993 -59.0905 -59.0905 -30.0761 -30.0761 -29.7902 -29.7902 -29.7495 -29.7495 -29.7099 -29.7099 -26.1212 -26.1212 -26.0094 -26.0094 -25.9579 -25.9579 -25.7157 -25.7157 -25.6032 -25.6032 -25.5679 -25.5679 -9.0466 -9.0466 -8.5481 -8.5481 -8.5367 -8.5367 7.0446 7.0446 11.6753 11.6753 12.1966 12.1966 13.1113 13.1113 15.3247 15.3247 15.6501 15.6501 15.8450 15.8450 16.2089 16.2089 16.4093 16.4093 16.5895 16.5895 16.8929 16.8929 16.9588 16.9588 17.1012 17.1012 17.5005 17.5005 18.1075 18.1075 18.3877 18.3877 18.9535 18.9535 20.4641 20.4641 20.9671 20.9671 21.2254 21.2254 21.4167 21.4167 21.6180 21.6180 22.4421 22.4421 23.0671 23.0671 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 = 0.1667-0.5000-0.5000 ( 3028 PWs) bands (ev): -59.0993 -59.0993 -59.0993 -59.0993 -59.0993 -59.0993 -30.0751 -30.0751 -29.7850 -29.7850 -29.7455 -29.7455 -29.7216 -29.7216 -26.1222 -26.1222 -26.0057 -26.0057 -25.9590 -25.9590 -25.7262 -25.7262 -25.6037 -25.6037 -25.5583 -25.5583 -9.0472 -9.0472 -8.5486 -8.5486 -8.5383 -8.5383 7.4016 7.4016 11.5173 11.5173 11.5733 11.5733 12.9693 12.9693 15.3120 15.3120 15.8545 15.8545 15.9493 15.9493 16.3316 16.3316 16.5626 16.5626 16.6603 16.6603 16.9895 16.9895 17.0712 17.0712 17.1347 17.1347 17.2138 17.2138 18.2608 18.2608 18.6096 18.6096 18.8014 18.8014 20.6882 20.6882 20.7789 20.7789 20.8961 20.8961 21.5102 21.5102 21.5376 21.5376 22.1952 22.1952 23.3763 23.3763 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 = 0.3333 0.3333 0.3333 ( 3013 PWs) bands (ev): -59.1093 -59.1093 -59.0942 -59.0942 -59.0942 -59.0942 -30.0714 -30.0714 -29.7938 -29.7938 -29.7526 -29.7526 -29.7102 -29.7102 -26.1371 -26.1371 -25.9911 -25.9911 -25.9620 -25.9620 -25.7375 -25.7375 -25.5733 -25.5733 -25.5726 -25.5726 -9.0449 -9.0449 -8.5443 -8.5443 -8.5379 -8.5379 7.2580 7.2580 11.8699 11.8699 11.9278 11.9278 12.3627 12.3627 14.9875 14.9875 15.7666 15.7666 15.8314 15.8314 15.9107 15.9107 16.6199 16.6199 16.6777 16.6777 17.1153 17.1153 17.1808 17.1808 17.2609 17.2609 17.9275 17.9275 17.9464 17.9464 18.1736 18.1736 19.5323 19.5323 20.8435 20.8435 20.9122 20.9122 20.9237 20.9237 21.3651 21.3651 21.3729 21.3729 23.3576 23.3576 23.4137 23.4137 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 = 0.3333 0.3333-0.5000 ( 3018 PWs) bands (ev): -59.1043 -59.1043 -59.0993 -59.0993 -59.0942 -59.0942 -30.0690 -30.0690 -29.7955 -29.7955 -29.7442 -29.7442 -29.7211 -29.7211 -26.1415 -26.1415 -25.9858 -25.9858 -25.9622 -25.9622 -25.7497 -25.7497 -25.5717 -25.5717 -25.5620 -25.5620 -9.0448 -9.0448 -8.5441 -8.5441 -8.5385 -8.5385 7.6240 7.6240 11.3742 11.3742 11.7562 11.7562 12.1278 12.1278 14.9345 14.9345 15.7867 15.7867 15.8750 15.8750 16.2153 16.2153 16.3681 16.3681 16.5208 16.5208 16.9414 16.9414 17.5680 17.5680 17.6368 17.6368 17.8662 17.8662 18.1229 18.1229 18.7089 18.7089 19.3829 19.3829 20.4256 20.4256 21.1005 21.1005 21.2189 21.2189 21.2826 21.2826 21.3794 21.3794 22.7581 22.7581 23.8049 23.8049 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 = 0.3333-0.5000-0.5000 ( 3040 PWs) bands (ev): -59.0993 -59.0993 -59.0993 -59.0993 -59.0993 -59.0993 -30.0653 -30.0653 -29.7980 -29.7980 -29.7380 -29.7380 -29.7306 -29.7306 -26.1495 -26.1495 -25.9771 -25.9771 -25.9636 -25.9636 -25.7624 -25.7624 -25.5656 -25.5656 -25.5536 -25.5536 -9.0439 -9.0439 -8.5425 -8.5425 -8.5391 -8.5391 8.0346 8.0346 11.2199 11.2199 11.2669 11.2669 11.8396 11.8396 14.7937 14.7937 15.7947 15.7947 15.9263 15.9263 16.1140 16.1140 16.3948 16.3948 16.5064 16.5064 16.7141 16.7141 17.7003 17.7003 18.0022 18.0022 18.3356 18.3356 18.3780 18.3780 19.2426 19.2426 19.4744 19.4744 20.5358 20.5358 20.6261 20.6261 21.0155 21.0155 21.3982 21.3982 21.4761 21.4761 22.6428 22.6428 23.3404 23.3404 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 =-0.5000-0.5000-0.5000 ( 3016 PWs) bands (ev): -59.0992 -59.0992 -59.0992 -59.0992 -59.0992 -59.0992 -30.0602 -30.0602 -29.8033 -29.8033 -29.7353 -29.7353 -29.7353 -29.7353 -26.1601 -26.1601 -25.9659 -25.9659 -25.9659 -25.9659 -25.7758 -25.7758 -25.5512 -25.5512 -25.5512 -25.5512 -9.0422 -9.0422 -8.5394 -8.5394 -8.5394 -8.5394 8.5220 8.5220 11.0878 11.0878 11.0878 11.0878 11.1587 11.1587 14.6133 14.6133 15.7391 15.7391 15.9217 15.9217 15.9217 15.9217 16.4335 16.4335 16.4335 16.4335 16.6427 16.6427 17.9069 17.9069 17.9069 17.9069 19.4025 19.4025 19.5242 19.5242 19.5242 19.5242 19.9535 19.9535 19.9535 19.9535 20.1395 20.1395 21.1935 21.1935 21.2824 21.2824 21.2824 21.2824 22.8574 22.8574 22.8574 22.8574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.7224 ev ! total energy = -789.91560350 Ry Harris-Foulkes estimate = -789.91560350 Ry estimated scf accuracy < 3.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -221.94650123 Ry hartree contribution = 152.45799948 Ry xc contribution = -111.54536614 Ry ewald contribution = -608.88171129 Ry smearing contrib. (-TS) = -0.00002432 Ry convergence has been achieved in 12 iterations Writing output data file ScRh3C.save init_run : 0.96s CPU 1.24s WALL ( 1 calls) electrons : 33.44s CPU 34.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.91s CPU 28.63s WALL ( 13 calls) sum_band : 4.55s CPU 4.60s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.93s CPU 0.96s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 540 calls) cegterg : 26.90s CPU 27.36s WALL ( 260 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.20s WALL ( 260 calls) addusdens : 0.57s CPU 0.57s WALL ( 13 calls) Called by *egterg: h_psi : 13.01s CPU 13.40s WALL ( 1084 calls) s_psi : 1.38s CPU 1.31s WALL ( 1084 calls) g_psi : 0.03s CPU 0.03s WALL ( 804 calls) cdiaghg : 10.22s CPU 10.32s WALL ( 1044 calls) cegterg:over : 0.91s CPU 1.00s WALL ( 804 calls) cegterg:upda : 0.75s CPU 0.73s WALL ( 804 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 260 calls) cdiaghg:chol : 0.64s CPU 0.59s WALL ( 1044 calls) cdiaghg:inve : 0.37s CPU 0.40s WALL ( 1044 calls) cdiaghg:para : 0.74s CPU 0.72s WALL ( 2088 calls) Called by h_psi: h_psi:vloc : 10.10s CPU 10.37s WALL ( 1084 calls) h_psi:vnl : 2.86s CPU 2.98s WALL ( 1084 calls) add_vuspsi : 1.59s CPU 1.59s WALL ( 1084 calls) General routines calbec : 1.72s CPU 1.84s WALL ( 1344 calls) fft : 0.09s CPU 0.10s WALL ( 397 calls) ffts : 0.01s CPU 0.01s WALL ( 104 calls) fftw : 11.09s CPU 11.43s WALL ( 250952 calls) interpolate : 0.03s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 5.68s CPU 5.94s WALL ( 251453 calls) PWSCF : 37.51s CPU 40.97s WALL This run was terminated on: 17:26:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=