Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 9 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 46 27 8 1438 666 108 Max 47 28 9 1443 686 113 Sum 1685 1005 301 51867 24303 3959 bravais-lattice index = 14 lattice parameter (alat) = 7.6156 a.u. unit-cell volume = 441.6840 (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 = 364.0000 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)= 7.615596 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Hf 12.00 178.49000 Hf( 1.00) B 3.00 10.81100 B( 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: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 24303 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 180, 80) NL pseudopotentials 0.21 Mb ( 90, 150) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1443) G-vector shells 0.00 Mb ( 314) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 180, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.37 Mb ( 150, 2, 80) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 65.99643, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 5.7 secs total energy = -810.70638215 Ry Harris-Foulkes estimate = -811.38680106 Ry estimated scf accuracy < 0.83307791 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.4 total cpu time spent up to now is 9.0 secs total energy = -809.67834798 Ry Harris-Foulkes estimate = -812.11652998 Ry estimated scf accuracy < 8.99422006 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.7 secs total energy = -811.17595546 Ry Harris-Foulkes estimate = -811.25409916 Ry estimated scf accuracy < 0.34145796 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 2.4 total cpu time spent up to now is 13.8 secs total energy = -811.18443029 Ry Harris-Foulkes estimate = -811.19852500 Ry estimated scf accuracy < 0.08931611 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.4 total cpu time spent up to now is 15.6 secs total energy = -811.17512098 Ry Harris-Foulkes estimate = -811.18664835 Ry estimated scf accuracy < 0.03900890 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 2.3 total cpu time spent up to now is 17.8 secs total energy = -811.17854319 Ry Harris-Foulkes estimate = -811.17920562 Ry estimated scf accuracy < 0.00151156 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 3.3 total cpu time spent up to now is 20.5 secs total energy = -811.17888043 Ry Harris-Foulkes estimate = -811.17889491 Ry estimated scf accuracy < 0.00004088 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22.7 secs total energy = -811.17888663 Ry Harris-Foulkes estimate = -811.17888694 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25.4 secs total energy = -811.17888692 Ry Harris-Foulkes estimate = -811.17888698 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 27.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev): -57.8990 -57.8990 -57.8415 -57.8415 -57.8415 -57.8415 -41.7017 -41.7017 -28.5625 -28.5625 -28.5625 -28.5625 -28.3969 -28.3969 -24.9187 -24.9187 -24.7032 -24.7032 -24.7032 -24.7032 -24.4254 -24.4254 -24.4240 -24.4240 -24.4240 -24.4240 -15.9876 -15.9876 -8.2385 -8.2385 -8.2385 -8.2385 9.4747 9.4747 13.6828 13.6828 15.2923 15.2923 15.2923 15.2923 15.3034 15.3034 15.3290 15.3290 15.3290 15.3290 18.0923 18.0923 18.0923 18.0923 18.3179 18.3179 19.0535 19.0535 19.0535 19.0535 19.4462 19.4462 19.4462 19.4462 19.5719 19.5719 20.7749 20.7749 20.8207 20.8207 20.9298 20.9298 20.9298 20.9298 23.6980 23.6980 23.6980 23.6980 25.4218 25.4218 25.4218 25.4218 25.7270 25.7270 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 0.9994 0.9994 0.3537 0.3537 0.3537 0.3537 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 ( 3030 PWs) bands (ev): -57.8957 -57.8957 -57.8451 -57.8451 -57.8416 -57.8416 -41.7018 -41.7018 -28.5624 -28.5624 -28.5524 -28.5524 -28.4065 -28.4065 -24.9038 -24.9038 -24.7105 -24.7105 -24.6977 -24.6977 -24.4320 -24.4320 -24.4312 -24.4312 -24.4251 -24.4251 -15.9909 -15.9909 -8.2518 -8.2518 -8.2413 -8.2413 9.7187 9.7187 13.9586 13.9586 15.4284 15.4284 15.4457 15.4457 15.4481 15.4481 15.4924 15.4924 15.5599 15.5599 17.4749 17.4749 17.9499 17.9499 18.1452 18.1452 18.2716 18.2716 18.8548 18.8548 18.8608 18.8608 19.0959 19.0959 19.8631 19.8631 20.5818 20.5818 20.8765 20.8765 21.5404 21.5404 21.5850 21.5850 23.5228 23.5228 23.7971 23.7971 24.4712 24.4712 24.6507 24.6507 25.4862 25.4862 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 0.9651 0.9651 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 0.3333 ( 3038 PWs) bands (ev): -57.8870 -57.8870 -57.8539 -57.8539 -57.8415 -57.8415 -41.7018 -41.7018 -28.5621 -28.5621 -28.5264 -28.5264 -28.4314 -28.4314 -24.8675 -24.8675 -24.7313 -24.7313 -24.6854 -24.6854 -24.4482 -24.4482 -24.4452 -24.4452 -24.4255 -24.4255 -15.9973 -15.9973 -8.2778 -8.2778 -8.2466 -8.2466 10.3352 10.3352 14.5704 14.5704 15.6616 15.6616 15.7430 15.7430 15.8361 15.8361 15.8565 15.8565 15.9868 15.9868 16.1875 16.1875 17.5162 17.5162 17.5722 17.5722 17.5936 17.5936 18.6578 18.6578 18.8646 18.8646 19.0888 19.0888 19.2175 19.2175 19.9758 19.9758 20.8821 20.8821 21.9872 21.9872 22.0667 22.0667 23.1844 23.1844 23.3382 23.3382 23.7617 23.7617 23.7775 23.7775 25.3749 25.3749 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 0.9483 0.9483 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): -57.8800 -57.8800 -57.8610 -57.8610 -57.8414 -57.8414 -41.7019 -41.7019 -28.5619 -28.5619 -28.5055 -28.5055 -28.4517 -28.4517 -24.8420 -24.8420 -24.7488 -24.7488 -24.6787 -24.6787 -24.4563 -24.4563 -24.4528 -24.4528 -24.4257 -24.4257 -16.0005 -16.0005 -8.2906 -8.2906 -8.2493 -8.2493 10.7674 10.7674 14.4572 14.4572 15.6016 15.6016 15.9745 15.9745 15.9963 15.9963 16.2113 16.2113 16.2466 16.2466 16.6400 16.6400 16.9959 16.9959 17.0093 17.0093 17.2419 17.2419 18.4772 18.4772 18.9097 18.9097 19.0290 19.0290 19.1146 19.1146 19.6468 19.6468 20.8847 20.8847 21.7300 21.7300 21.8455 21.8455 23.0307 23.0307 23.0393 23.0393 23.7354 23.7354 23.7924 23.7924 25.3303 25.3303 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 0.9380 0.9380 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 ( 3043 PWs) bands (ev): -57.8926 -57.8926 -57.8465 -57.8465 -57.8434 -57.8434 -41.7018 -41.7018 -28.5576 -28.5576 -28.5479 -28.5479 -28.4156 -28.4156 -24.8908 -24.8908 -24.7146 -24.7146 -24.6957 -24.6957 -24.4510 -24.4510 -24.4315 -24.4315 -24.4177 -24.4177 -15.9935 -15.9935 -8.2588 -8.2588 -8.2475 -8.2475 9.9567 9.9567 14.2275 14.2275 15.4401 15.4401 15.4484 15.4484 15.6542 15.6542 15.7066 15.7066 15.8310 15.8310 16.8547 16.8547 17.7478 17.7478 17.8137 17.8137 18.3991 18.3991 18.4977 18.4977 18.6920 18.6920 19.2023 19.2023 19.6112 19.6112 20.3740 20.3740 20.5851 20.5851 21.7437 21.7437 22.1864 22.1864 23.1591 23.1591 23.9300 23.9300 24.4050 24.4050 24.4237 24.4237 24.7628 24.7628 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 ( 3022 PWs) bands (ev): -57.8842 -57.8842 -57.8541 -57.8541 -57.8440 -57.8440 -41.7018 -41.7018 -28.5555 -28.5555 -28.5256 -28.5256 -28.4392 -28.4392 -24.8590 -24.8590 -24.7326 -24.7326 -24.6865 -24.6865 -24.4724 -24.4724 -24.4395 -24.4395 -24.4132 -24.4132 -15.9985 -15.9985 -8.2790 -8.2790 -8.2534 -8.2534 10.5646 10.5646 14.7723 14.7723 15.3803 15.3803 15.5999 15.5999 15.7459 15.7459 16.1001 16.1001 16.1486 16.1486 16.4294 16.4294 17.3824 17.3824 17.4034 17.4034 17.7253 17.7253 18.5758 18.5758 18.7642 18.7642 18.9447 18.9447 19.1045 19.1045 19.8869 19.8869 20.3878 20.3878 21.8889 21.8889 22.4804 22.4804 22.8191 22.8191 23.6425 23.6425 23.8891 23.8891 24.1888 24.1888 24.5220 24.5220 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 ( 3024 PWs) bands (ev): -57.8773 -57.8773 -57.8609 -57.8609 -57.8441 -57.8441 -41.7018 -41.7018 -28.5553 -28.5553 -28.5060 -28.5060 -28.4587 -28.4587 -24.8372 -24.8372 -24.7480 -24.7480 -24.6811 -24.6811 -24.4819 -24.4819 -24.4439 -24.4439 -24.4121 -24.4121 -16.0010 -16.0010 -8.2898 -8.2898 -8.2556 -8.2556 11.0004 11.0004 14.3543 14.3543 15.6865 15.6865 15.7100 15.7100 15.8135 15.8135 16.2065 16.2065 16.5644 16.5644 16.8160 16.8160 17.0450 17.0450 17.2004 17.2004 17.2986 17.2986 18.3317 18.3317 18.5175 18.5175 19.0080 19.0080 19.1318 19.1318 19.5889 19.5889 20.2988 20.2988 21.8461 21.8461 22.1637 22.1637 22.8438 22.8438 23.3222 23.3222 23.9409 23.9409 24.0612 24.0612 24.4500 24.4500 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 ( 3033 PWs) bands (ev): -57.8770 -57.8770 -57.8561 -57.8561 -57.8493 -57.8493 -41.7016 -41.7016 -28.5423 -28.5423 -28.5196 -28.5196 -28.4596 -28.4596 -24.8389 -24.8389 -24.7408 -24.7408 -24.6860 -24.6860 -24.4938 -24.4938 -24.4481 -24.4481 -24.3961 -24.3961 -16.0008 -16.0008 -8.2849 -8.2849 -8.2636 -8.2636 11.1687 11.1687 14.7189 14.7189 14.8968 14.8968 15.5050 15.5050 15.6418 15.6418 16.5378 16.5378 16.7042 16.7042 16.8797 16.8797 17.2845 17.2845 17.3400 17.3400 17.6197 17.6197 18.1289 18.1289 18.3757 18.3757 18.9567 18.9567 19.1506 19.1506 19.4840 19.4840 19.8247 19.8247 21.9708 21.9708 22.4562 22.4562 22.7817 22.7817 23.2631 23.2631 23.8229 23.8229 24.3442 24.3442 24.4249 24.4249 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 ( 3046 PWs) bands (ev): -57.8704 -57.8704 -57.8609 -57.8609 -57.8512 -57.8512 -41.7016 -41.7016 -28.5378 -28.5378 -28.5071 -28.5071 -28.4772 -28.4772 -24.8259 -24.8259 -24.7491 -24.7491 -24.6844 -24.6844 -24.5020 -24.5020 -24.4530 -24.4530 -24.3897 -24.3897 -16.0020 -16.0020 -8.2902 -8.2902 -8.2664 -8.2664 11.6363 11.6363 14.0891 14.0891 14.7292 14.7292 15.4760 15.4760 16.1818 16.1818 16.7633 16.7633 16.9889 16.9889 17.1535 17.1535 17.2612 17.2612 17.3836 17.3836 17.4065 17.4065 17.8924 17.8924 18.0363 18.0363 19.0160 19.0160 19.1929 19.1929 19.3040 19.3040 19.5363 19.5363 21.9951 21.9951 22.3908 22.3908 22.4705 22.4705 23.1218 23.1218 23.5935 23.5935 24.3618 24.3618 24.7044 24.7044 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 ( 3048 PWs) bands (ev): -57.8609 -57.8609 -57.8609 -57.8609 -57.8607 -57.8607 -41.7015 -41.7015 -28.5222 -28.5222 -28.5078 -28.5078 -28.4932 -28.4932 -24.8191 -24.8191 -24.7514 -24.7514 -24.6852 -24.6852 -24.5091 -24.5091 -24.4585 -24.4585 -24.3807 -24.3807 -16.0025 -16.0025 -8.2923 -8.2923 -8.2698 -8.2698 12.1865 12.1865 13.9104 13.9104 14.0177 14.0177 15.3919 15.3919 16.4861 16.4861 17.1549 17.1549 17.2159 17.2159 17.2765 17.2765 17.4188 17.4188 17.4192 17.4192 17.5646 17.5646 17.6983 17.6983 17.9148 17.9148 18.7652 18.7652 18.9564 18.9564 19.1882 19.1882 19.4090 19.4090 22.0352 22.0352 22.2704 22.2704 22.4920 22.4920 22.5881 22.5881 23.4020 23.4020 24.5288 24.5288 25.0243 25.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3050 PWs) bands (ev): -57.8896 -57.8896 -57.8464 -57.8464 -57.8464 -57.8464 -41.7017 -41.7017 -28.5525 -28.5525 -28.5446 -28.5446 -28.4241 -28.4241 -24.8801 -24.8801 -24.7173 -24.7173 -24.6946 -24.6946 -24.4711 -24.4711 -24.4202 -24.4202 -24.4186 -24.4186 -15.9953 -15.9953 -8.2639 -8.2639 -8.2531 -8.2531 10.1872 10.1872 14.4733 14.4733 15.4338 15.4338 15.4707 15.4707 15.4946 15.4946 16.0402 16.0402 16.0425 16.0425 16.9637 16.9637 16.9675 16.9675 17.6223 17.6223 18.3934 18.3934 18.5981 18.5981 18.9405 18.9405 19.1273 19.1273 19.1980 19.1980 19.8348 19.8348 20.8007 20.8007 22.0043 22.0043 22.1075 22.1075 23.1195 23.1195 23.3451 23.3451 23.6095 23.6095 24.8992 24.8992 25.2092 25.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3033 PWs) bands (ev): -57.8818 -57.8818 -57.8543 -57.8543 -57.8464 -57.8464 -41.7017 -41.7017 -28.5505 -28.5505 -28.5247 -28.5247 -28.4462 -28.4462 -24.8548 -24.8548 -24.7310 -24.7310 -24.6877 -24.6877 -24.4961 -24.4961 -24.4231 -24.4231 -24.4103 -24.4103 -15.9990 -15.9990 -8.2796 -8.2796 -8.2584 -8.2584 10.7819 10.7819 14.7700 14.7700 15.2400 15.2400 15.3520 15.3520 15.5249 15.5249 16.2880 16.2880 16.5769 16.5769 16.6544 16.6544 17.2702 17.2702 17.3381 17.3381 17.9467 17.9467 18.4596 18.4596 18.6350 18.6350 18.8863 18.8863 19.1009 19.1009 19.4273 19.4273 20.5692 20.5692 21.9823 21.9823 22.3920 22.3920 22.6666 22.6666 23.0136 23.0136 23.4909 23.4909 24.5528 24.5528 25.2028 25.2028 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 ( 3018 PWs) bands (ev): -57.8751 -57.8751 -57.8609 -57.8609 -57.8463 -57.8463 -41.7016 -41.7016 -28.5503 -28.5503 -28.5064 -28.5064 -28.4647 -28.4647 -24.8384 -24.8384 -24.7425 -24.7425 -24.6832 -24.6832 -24.5066 -24.5066 -24.4252 -24.4252 -24.4078 -24.4078 -16.0008 -16.0008 -8.2883 -8.2883 -8.2602 -8.2602 11.2186 11.2186 14.1677 14.1677 15.2975 15.2975 15.5348 15.5348 15.7729 15.7729 16.3925 16.3925 16.9195 16.9195 16.9801 16.9801 17.0195 17.0195 17.5166 17.5166 17.5460 17.5460 18.2089 18.2089 18.2155 18.2155 18.9135 18.9135 19.1543 19.1543 19.2816 19.2816 20.3499 20.3499 22.0514 22.0514 22.2474 22.2474 22.7613 22.7613 23.0582 23.0582 23.4623 23.4623 23.8539 23.8539 25.1225 25.1225 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 ( 3051 PWs) bands (ev): -57.8752 -57.8752 -57.8561 -57.8561 -57.8512 -57.8512 -41.7015 -41.7015 -28.5410 -28.5410 -28.5179 -28.5179 -28.4645 -28.4645 -24.8452 -24.8452 -24.7313 -24.7313 -24.6877 -24.6877 -24.5236 -24.5236 -24.4205 -24.4205 -24.3945 -24.3945 -16.0000 -16.0000 -8.2832 -8.2832 -8.2660 -8.2660 11.3591 11.3591 14.4006 14.4006 14.6070 14.6070 15.3027 15.3027 15.6272 15.6272 16.6086 16.6086 16.8855 16.8855 17.1580 17.1580 17.3203 17.3203 17.7105 17.7105 17.8881 17.8881 18.0025 18.0025 18.3896 18.3896 18.8130 18.8130 18.9991 18.9991 19.1614 19.1614 20.3917 20.3917 21.9766 21.9766 22.3777 22.3777 22.6232 22.6232 22.7749 22.7749 23.0166 23.0166 24.6289 24.6289 25.9128 25.9128 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 ( 3066 PWs) bands (ev): -57.8692 -57.8692 -57.8610 -57.8610 -57.8525 -57.8525 -41.7013 -41.7013 -28.5379 -28.5379 -28.5064 -28.5064 -28.4802 -28.4802 -24.8396 -24.8396 -24.7336 -24.7336 -24.6863 -24.6863 -24.5344 -24.5344 -24.4215 -24.4215 -24.3875 -24.3875 -16.0005 -16.0005 -8.2868 -8.2868 -8.2681 -8.2681 11.8183 11.8183 13.8481 13.8481 14.3944 14.3944 15.2735 15.2735 15.8889 15.8889 16.7778 16.7778 16.9934 16.9934 17.3060 17.3060 17.5074 17.5074 17.7066 17.7066 17.9420 17.9420 18.0304 18.0304 18.0576 18.0576 18.6240 18.6240 18.9746 18.9746 19.2696 19.2696 20.1349 20.1349 22.0207 22.0207 22.3541 22.3541 22.5618 22.5618 22.7948 22.7948 23.0884 23.0884 24.0593 24.0593 25.9737 25.9737 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 ( 3068 PWs) bands (ev): -57.8609 -57.8609 -57.8609 -57.8609 -57.8608 -57.8608 -41.7012 -41.7012 -28.5292 -28.5292 -28.5029 -28.5029 -28.4939 -28.4939 -24.8397 -24.8397 -24.7305 -24.7305 -24.6870 -24.6870 -24.5450 -24.5450 -24.4223 -24.4223 -24.3779 -24.3779 -16.0003 -16.0003 -8.2873 -8.2873 -8.2706 -8.2706 12.3592 12.3592 13.6701 13.6701 13.7560 13.7560 15.1677 15.1677 15.9368 15.9368 16.9887 16.9887 17.0128 17.0128 17.4482 17.4482 17.5702 17.5702 17.7203 17.7203 18.0257 18.0257 18.1960 18.1960 18.2635 18.2635 18.3308 18.3308 19.2013 19.2013 19.2186 19.2186 19.8055 19.8055 21.9722 21.9722 22.1765 22.1765 22.6115 22.6115 22.7317 22.7317 23.1658 23.1658 23.8034 23.8034 25.6529 25.6529 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 ( 3058 PWs) bands (ev): -57.8705 -57.8705 -57.8560 -57.8560 -57.8560 -57.8560 -41.7011 -41.7011 -28.5389 -28.5389 -28.5113 -28.5113 -28.4771 -28.4771 -24.8548 -24.8548 -24.7165 -24.7165 -24.6901 -24.6901 -24.5570 -24.5570 -24.3921 -24.3921 -24.3907 -24.3907 -15.9984 -15.9984 -8.2805 -8.2805 -8.2699 -8.2699 11.8725 11.8725 13.9330 13.9330 13.9920 13.9920 15.0167 15.0167 15.5576 15.5576 16.8945 16.8945 16.9709 16.9709 17.0860 17.0860 17.6676 17.6676 17.7540 17.7540 18.2095 18.2095 18.3632 18.3632 18.3921 18.3921 18.8592 18.8592 18.8866 18.8866 19.2750 19.2750 20.7042 20.7042 21.9803 21.9803 22.1525 22.1525 22.4615 22.4615 22.5924 22.5924 22.5968 22.5968 25.4745 25.4745 25.5472 25.5472 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 ( 3032 PWs) bands (ev): -57.8656 -57.8656 -57.8608 -57.8608 -57.8559 -57.8559 -41.7009 -41.7009 -28.5383 -28.5383 -28.5032 -28.5032 -28.4877 -28.4877 -24.8585 -24.8585 -24.7115 -24.7115 -24.6900 -24.6900 -24.5695 -24.5695 -24.3898 -24.3898 -24.3808 -24.3808 -15.9975 -15.9975 -8.2800 -8.2800 -8.2709 -8.2709 12.3142 12.3142 13.4673 13.4673 13.7925 13.7925 14.9008 14.9008 15.5307 15.5307 16.9361 16.9361 16.9670 16.9670 17.2434 17.2434 17.4737 17.4737 17.6416 17.6416 18.0858 18.0858 18.6512 18.6512 18.7443 18.7443 18.8493 18.8493 19.0722 19.0722 19.6044 19.6044 20.5556 20.5556 21.9160 21.9160 22.1974 22.1974 22.4864 22.4864 22.5737 22.5737 22.7094 22.7094 24.5757 24.5757 25.8883 25.8883 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 ( 3052 PWs) bands (ev): -57.8608 -57.8608 -57.8608 -57.8608 -57.8608 -57.8608 -41.7007 -41.7007 -28.5385 -28.5385 -28.4977 -28.4977 -28.4953 -28.4953 -24.8660 -24.8660 -24.7036 -24.7036 -24.6910 -24.6910 -24.5826 -24.5826 -24.3837 -24.3837 -24.3721 -24.3721 -15.9961 -15.9961 -8.2774 -8.2774 -8.2718 -8.2718 12.8046 12.8046 13.2817 13.2817 13.3419 13.3419 14.7125 14.7125 15.3974 15.3974 16.9012 16.9012 16.9296 16.9296 17.1295 17.1295 17.5435 17.5435 17.6588 17.6588 17.8698 17.8698 18.6053 18.6053 18.8942 18.8942 19.4211 19.4211 19.5748 19.5748 20.2605 20.2605 20.4291 20.4291 21.7035 21.7035 21.9411 21.9411 22.5936 22.5936 22.6379 22.6379 22.6685 22.6685 24.5045 24.5045 25.3792 25.3792 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 ( 3112 PWs) bands (ev): -57.8610 -57.8610 -57.8610 -57.8610 -57.8610 -57.8610 -41.7005 -41.7005 -28.5424 -28.5424 -28.4961 -28.4961 -28.4961 -28.4961 -24.8761 -24.8761 -24.6933 -24.6933 -24.6933 -24.6933 -24.5963 -24.5963 -24.3692 -24.3692 -24.3692 -24.3692 -15.9940 -15.9940 -8.2725 -8.2725 -8.2725 -8.2725 13.1172 13.1172 13.1172 13.1172 13.1923 13.1923 14.4091 14.4091 15.2060 15.2060 16.8060 16.8060 16.8913 16.8913 16.8913 16.8913 17.5893 17.5893 17.5893 17.5893 17.8024 17.8024 18.7619 18.7619 18.7619 18.7619 20.5731 20.5731 20.6964 20.6964 20.6964 20.6964 20.7289 20.7289 21.3056 21.3056 21.3056 21.3056 22.5169 22.5169 22.5770 22.5770 22.5770 22.5770 24.8639 24.8639 24.8639 24.8639 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 the Fermi energy is 20.9216 ev ! total energy = -811.17888695 Ry Harris-Foulkes estimate = -811.17888695 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.82889370 Ry hartree contribution = 146.41699069 Ry xc contribution = -134.05600638 Ry ewald contribution = -617.71093921 Ry smearing contrib. (-TS) = -0.00003835 Ry convergence has been achieved in 10 iterations Writing output data file HfBRh3.save init_run : 0.84s CPU 0.93s WALL ( 1 calls) electrons : 23.65s CPU 24.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.53s CPU 19.91s WALL ( 10 calls) sum_band : 3.38s CPU 3.42s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.74s CPU 0.76s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 420 calls) cegterg : 18.80s CPU 19.08s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 200 calls) addusdens : 0.36s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 9.86s CPU 10.13s WALL ( 726 calls) s_psi : 0.98s CPU 1.00s WALL ( 726 calls) g_psi : 0.03s CPU 0.02s WALL ( 506 calls) cdiaghg : 6.36s CPU 6.40s WALL ( 706 calls) cegterg:over : 0.68s CPU 0.73s WALL ( 506 calls) cegterg:upda : 0.51s CPU 0.49s WALL ( 506 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 200 calls) cdiaghg:chol : 0.43s CPU 0.37s WALL ( 706 calls) cdiaghg:inve : 0.23s CPU 0.24s WALL ( 706 calls) cdiaghg:para : 0.50s CPU 0.43s WALL ( 1412 calls) Called by h_psi: h_psi:vloc : 7.69s CPU 7.84s WALL ( 726 calls) h_psi:vnl : 2.16s CPU 2.26s WALL ( 726 calls) add_vuspsi : 1.20s CPU 1.20s WALL ( 726 calls) General routines calbec : 1.29s CPU 1.39s WALL ( 926 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 8.46s CPU 8.67s WALL ( 192808 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.42s CPU 4.53s WALL ( 193217 calls) PWSCF : 27.77s CPU 29.26s WALL This run was terminated on: 14:23:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=