Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:41 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 48 29 9 1544 717 119 Max 49 30 10 1549 732 123 Sum 1757 1069 325 55707 26145 4337 bravais-lattice index = 14 lattice parameter (alat) = 7.8065 a.u. unit-cell volume = 475.7317 (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)= 7.806458 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 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 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Rh 17.00 102.90550 Rh( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 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: 55707 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26145 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 184, 80) NL pseudopotentials 0.21 Mb ( 92, 150) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1549) G-vector shells 0.00 Mb ( 362) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 184, 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= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 65.99441, renormalised to 66.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 42.6 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 1.4 total cpu time spent up to now is 9.3 secs total energy = -775.42110326 Ry Harris-Foulkes estimate = -775.60499542 Ry estimated scf accuracy < 0.23870627 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 3.6 total cpu time spent up to now is 13.4 secs total energy = -775.36683252 Ry Harris-Foulkes estimate = -775.69614733 Ry estimated scf accuracy < 0.86908420 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 3.5 total cpu time spent up to now is 17.0 secs total energy = -775.53481964 Ry Harris-Foulkes estimate = -775.54511303 Ry estimated scf accuracy < 0.02708266 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 2.3 total cpu time spent up to now is 20.0 secs total energy = -775.53858784 Ry Harris-Foulkes estimate = -775.54150190 Ry estimated scf accuracy < 0.00733951 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.5 total cpu time spent up to now is 22.8 secs total energy = -775.53981468 Ry Harris-Foulkes estimate = -775.53983975 Ry estimated scf accuracy < 0.00007486 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.1 total cpu time spent up to now is 26.2 secs total energy = -775.53983961 Ry Harris-Foulkes estimate = -775.53984168 Ry estimated scf accuracy < 0.00000471 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 29.1 secs total energy = -775.53984033 Ry Harris-Foulkes estimate = -775.53984038 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 2.9 total cpu time spent up to now is 32.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -59.4692 -59.4692 -59.4277 -59.4277 -59.4277 -59.4277 -30.1262 -30.1262 -30.1262 -30.1262 -29.9992 -29.9992 -26.4698 -26.4698 -26.2938 -26.2938 -26.2938 -26.2938 -25.9835 -25.9835 -25.9835 -25.9835 -25.9743 -25.9743 -22.9206 -22.9206 -3.9654 -3.9654 -2.5405 -2.5405 -2.5405 -2.5405 5.2686 5.2686 13.1907 13.1907 14.1332 14.1332 14.1360 14.1360 14.1360 14.1360 14.2328 14.2328 14.2328 14.2328 16.0281 16.0281 16.0281 16.0281 16.1837 16.1837 16.7317 16.7317 16.7317 16.7317 16.9221 16.9221 17.4067 17.4067 17.4067 17.4067 18.9125 18.9125 19.0339 19.0339 19.0708 19.0708 19.0708 19.0708 22.5303 22.5303 22.5303 22.5303 24.4363 24.4363 24.7789 24.7789 24.7789 24.7789 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 0.9991 0.9991 0.9991 0.9991 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 ( 3259 PWs) bands (ev): -59.4666 -59.4666 -59.4303 -59.4303 -59.4278 -59.4278 -30.1262 -30.1262 -30.1188 -30.1188 -30.0069 -30.0069 -26.4591 -26.4591 -26.3020 -26.3020 -26.2909 -26.2909 -25.9891 -25.9891 -25.9854 -25.9854 -25.9759 -25.9759 -22.9166 -22.9166 -3.9773 -3.9773 -2.5667 -2.5667 -2.5448 -2.5448 5.4501 5.4501 13.4511 13.4511 14.1408 14.1408 14.1515 14.1515 14.2420 14.2420 14.3971 14.3971 14.4527 14.4527 14.7620 14.7620 15.8977 15.8977 15.9895 15.9895 16.6306 16.6306 16.9183 16.9183 17.0581 17.0581 17.4217 17.4217 17.9635 17.9635 18.8249 18.8249 18.9890 18.9890 19.1480 19.1480 19.2074 19.2074 22.3973 22.3973 22.6640 22.6640 23.3157 23.3157 23.3938 23.3938 24.7210 24.7211 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 0.7885 0.7885 0.0452 0.0452 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 ( 3258 PWs) bands (ev): -59.4603 -59.4603 -59.4366 -59.4366 -59.4278 -59.4278 -30.1260 -30.1260 -30.0995 -30.0995 -30.0267 -30.0267 -26.4317 -26.4317 -26.3241 -26.3241 -26.2850 -26.2850 -26.0003 -26.0003 -25.9909 -25.9909 -25.9778 -25.9778 -22.9086 -22.9086 -4.0015 -4.0015 -2.6176 -2.6176 -2.5533 -2.5533 5.8688 5.8688 13.0050 13.0050 14.1333 14.1333 14.1596 14.1596 14.2885 14.2885 14.4918 14.4918 14.8200 14.8200 15.0354 15.0354 15.7505 15.7505 15.8235 15.8235 16.3021 16.3021 17.1797 17.1797 17.3114 17.3114 17.4611 17.4611 17.6922 17.6922 18.2929 18.2929 19.0186 19.0186 19.4314 19.4314 19.4933 19.4933 21.9520 21.9520 22.0174 22.0174 22.1110 22.1110 22.9167 22.9167 24.1137 24.1137 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 0.0000-0.5000 ( 3250 PWs) bands (ev): -59.4554 -59.4554 -59.4416 -59.4416 -59.4276 -59.4276 -30.1259 -30.1259 -30.0837 -30.0837 -30.0428 -30.0428 -26.4112 -26.4112 -26.3420 -26.3420 -26.2819 -26.2819 -26.0059 -26.0059 -25.9941 -25.9941 -25.9783 -25.9783 -22.9046 -22.9046 -4.0139 -4.0139 -2.6422 -2.6422 -2.5575 -2.5575 6.1183 6.1183 12.3413 12.3413 14.1219 14.1219 14.1632 14.1632 14.6582 14.6582 14.8298 14.8298 14.9932 14.9932 15.4611 15.4611 15.7018 15.7018 15.7700 15.7700 16.1014 16.1014 17.0552 17.0552 17.2730 17.2730 17.4973 17.4973 17.5501 17.5501 17.9905 17.9905 19.0232 19.0232 19.5857 19.5857 19.6385 19.6385 21.3889 21.3889 21.4499 21.4499 21.9626 21.9626 22.9211 22.9211 23.8184 23.8184 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 0.1667 ( 3261 PWs) bands (ev): -59.4643 -59.4643 -59.4313 -59.4313 -59.4291 -59.4291 -30.1229 -30.1229 -30.1153 -30.1153 -30.0141 -30.0141 -26.4495 -26.4495 -26.3072 -26.3072 -26.2908 -26.2908 -26.0020 -26.0020 -25.9845 -25.9845 -25.9712 -25.9712 -22.9134 -22.9134 -3.9872 -3.9872 -2.5801 -2.5801 -2.5572 -2.5572 5.6313 5.6313 13.6545 13.6545 13.9542 13.9542 14.0129 14.0129 14.2844 14.2844 14.4545 14.4545 14.6288 14.6288 14.6742 14.6742 15.5807 15.5807 15.8978 15.8978 16.6551 16.6551 16.9627 16.9627 17.1351 17.1351 17.5917 17.5917 17.7385 17.7385 18.6277 18.6277 18.7587 18.7587 19.5088 19.5088 19.5758 19.5758 22.2620 22.2620 22.5150 22.5150 22.7747 22.7747 23.1050 23.1050 23.8670 23.8670 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 ( 3284 PWs) bands (ev): -59.4584 -59.4584 -59.4368 -59.4368 -59.4296 -59.4296 -30.1214 -30.1214 -30.0988 -30.0988 -30.0328 -30.0328 -26.4256 -26.4256 -26.3263 -26.3263 -26.2868 -26.2868 -26.0170 -26.0170 -25.9890 -25.9890 -25.9663 -25.9663 -22.9070 -22.9070 -4.0074 -4.0074 -2.6206 -2.6206 -2.5671 -2.5671 6.0519 6.0519 12.8271 12.8271 13.6734 13.6734 13.8864 13.8864 14.4745 14.4745 14.8009 14.8009 15.0312 15.0312 15.2014 15.2014 15.7847 15.7847 15.8587 15.8587 16.3492 16.3492 17.0517 17.0517 17.2529 17.2529 17.4055 17.4055 17.5627 17.5627 18.2123 18.2123 18.5732 18.5732 19.7719 19.7719 19.9111 19.9111 21.6402 21.6402 21.9538 21.9538 22.0530 22.0530 23.0907 23.0907 23.6130 23.6130 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 ( 3292 PWs) bands (ev): -59.4535 -59.4535 -59.4416 -59.4416 -59.4297 -59.4297 -30.1212 -30.1212 -30.0841 -30.0841 -30.0480 -30.0480 -26.4080 -26.4080 -26.3420 -26.3420 -26.2843 -26.2843 -26.0233 -26.0233 -25.9915 -25.9915 -25.9649 -25.9649 -22.9038 -22.9038 -4.0177 -4.0177 -2.6418 -2.6418 -2.5706 -2.5706 6.3045 6.3045 12.1958 12.1958 13.5610 13.5610 13.8310 13.8310 15.0441 15.0441 15.0717 15.0717 15.1847 15.1847 15.5656 15.5656 15.7618 15.7618 15.9752 15.9752 16.1754 16.1754 16.8021 16.8021 17.0030 17.0030 17.4829 17.4829 17.5706 17.5706 17.9596 17.9596 18.5009 18.5009 19.8050 19.8050 20.0747 20.0747 21.4619 21.4619 21.5247 21.5247 21.7154 21.7154 23.1187 23.1187 23.5919 23.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3289 PWs) bands (ev): -59.4532 -59.4532 -59.4382 -59.4382 -59.4334 -59.4334 -30.1122 -30.1122 -30.0939 -30.0939 -30.0483 -30.0483 -26.4107 -26.4107 -26.3345 -26.3345 -26.2891 -26.2891 -26.0338 -26.0338 -25.9930 -25.9930 -25.9522 -25.9522 -22.9039 -22.9039 -4.0194 -4.0194 -2.6342 -2.6342 -2.5864 -2.5864 6.4832 6.4832 12.4794 12.4794 12.5996 12.5996 13.6064 13.6064 15.0350 15.0350 15.2439 15.2439 15.5433 15.5433 15.5751 15.5751 15.9157 15.9157 16.1006 16.1006 16.3186 16.3186 16.6065 16.6065 17.0444 17.0444 17.4542 17.4542 17.6361 17.6361 17.8814 17.8814 18.0984 18.0984 20.0326 20.0326 20.3804 20.3804 21.2351 21.2351 21.5312 21.5312 22.0609 22.0609 22.4713 22.4713 23.2114 23.2114 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 ( 3282 PWs) bands (ev): -59.4484 -59.4484 -59.4416 -59.4416 -59.4347 -59.4347 -30.1088 -30.1088 -30.0848 -30.0848 -30.0615 -30.0615 -26.4008 -26.4008 -26.3418 -26.3418 -26.2896 -26.2896 -26.0401 -26.0401 -25.9952 -25.9952 -25.9470 -25.9470 -22.9023 -22.9023 -4.0255 -4.0255 -2.6453 -2.6453 -2.5913 -2.5913 6.7480 6.7480 11.9406 11.9406 12.4224 12.4224 13.5030 13.5030 15.5663 15.5663 15.6027 15.6027 15.7074 15.7074 15.8134 15.8134 15.9133 15.9133 16.2007 16.2007 16.2993 16.2993 16.3619 16.3619 16.7035 16.7035 17.5842 17.5842 17.6600 17.6600 17.7950 17.7950 17.8477 17.8477 20.0399 20.0399 20.5690 20.5690 20.8563 20.8563 21.5261 21.5261 21.7230 21.7230 22.3438 22.3438 23.1942 23.1942 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 ( 3276 PWs) bands (ev): -59.4416 -59.4416 -59.4416 -59.4416 -59.4415 -59.4415 -30.0988 -30.0988 -30.0843 -30.0843 -30.0728 -30.0728 -26.3969 -26.3969 -26.3417 -26.3417 -26.2927 -26.2927 -26.0462 -26.0462 -25.9972 -25.9972 -25.9401 -25.9401 -22.9015 -22.9015 -4.0297 -4.0297 -2.6507 -2.6507 -2.5975 -2.5975 7.0250 7.0250 11.7961 11.7961 11.8658 11.8658 13.3839 13.3839 15.7845 15.7845 15.8552 15.8552 15.9797 15.9797 16.0195 16.0195 16.1978 16.1978 16.2389 16.2389 16.3112 16.3112 16.3586 16.3586 16.4191 16.4191 17.2654 17.2654 17.5300 17.5300 17.8011 17.8011 18.0344 18.0344 20.0593 20.0593 20.2775 20.2775 20.7703 20.7703 21.5454 21.5454 21.8170 21.8170 21.8186 21.8186 23.0952 23.0952 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 ( 3278 PWs) bands (ev): -59.4622 -59.4622 -59.4313 -59.4313 -59.4313 -59.4313 -30.1197 -30.1197 -30.1123 -30.1123 -30.0208 -30.0208 -26.4418 -26.4418 -26.3112 -26.3112 -26.2911 -26.2911 -26.0165 -26.0165 -25.9755 -25.9755 -25.9712 -25.9712 -22.9110 -22.9110 -3.9952 -3.9952 -2.5889 -2.5889 -2.5696 -2.5696 5.8129 5.8129 13.6452 13.6452 13.7133 13.7133 13.7967 13.7967 14.0468 14.0468 14.7871 14.7871 14.8062 14.8062 15.1164 15.1164 15.1404 15.1404 15.9854 15.9854 16.8425 16.8425 16.9692 16.9692 17.1581 17.1581 17.4404 17.4404 17.5419 17.5419 18.1312 18.1312 18.9775 18.9775 19.8080 19.8080 19.8479 19.8479 21.8520 21.8520 22.3399 22.3399 22.3691 22.3691 23.3426 23.3426 23.3884 23.3884 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 0.3333 ( 3282 PWs) bands (ev): -59.4566 -59.4566 -59.4369 -59.4369 -59.4313 -59.4313 -30.1181 -30.1181 -30.0977 -30.0977 -30.0381 -30.0381 -26.4228 -26.4228 -26.3260 -26.3260 -26.2882 -26.2882 -26.0339 -26.0339 -25.9767 -25.9767 -25.9638 -25.9638 -22.9062 -22.9062 -4.0114 -4.0114 -2.6216 -2.6216 -2.5784 -2.5784 6.2369 6.2369 12.6371 12.6371 13.3481 13.3481 13.5181 13.5181 14.6214 14.6214 14.9602 14.9602 15.2663 15.2663 15.4220 15.4220 15.8530 15.8530 15.9193 15.9193 16.5166 16.5166 16.9523 16.9523 17.1058 17.1058 17.3501 17.3501 17.4838 17.4838 17.7949 17.7949 18.7760 18.7760 19.7411 19.7411 20.2997 20.2997 21.3060 21.3060 21.6915 21.6915 22.4991 22.4991 22.7357 22.7357 23.6785 23.6785 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 ( 3268 PWs) bands (ev): -59.4518 -59.4518 -59.4416 -59.4416 -59.4312 -59.4312 -30.1179 -30.1179 -30.0842 -30.0842 -30.0523 -30.0523 -26.4097 -26.4097 -26.3378 -26.3378 -26.2860 -26.2860 -26.0409 -26.0409 -25.9782 -25.9782 -25.9607 -25.9607 -22.9038 -22.9038 -4.0197 -4.0197 -2.6395 -2.6395 -2.5808 -2.5808 6.4939 6.4939 12.0391 12.0391 13.2106 13.2106 13.4354 13.4354 15.1226 15.1226 15.1538 15.1538 15.5853 15.5853 15.6465 15.6465 15.7630 15.7630 16.2711 16.2711 16.4322 16.4322 16.6457 16.6457 16.7068 16.7068 17.4046 17.4046 17.5806 17.5806 17.7113 17.7113 18.5710 18.5710 19.5877 19.5877 20.4462 20.4462 21.3119 21.3119 21.6136 21.6136 22.3088 22.3088 22.5852 22.5852 23.3999 23.3999 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 ( 3263 PWs) bands (ev): -59.4518 -59.4518 -59.4381 -59.4381 -59.4347 -59.4347 -30.1120 -30.1120 -30.0918 -30.0918 -30.0518 -30.0518 -26.4162 -26.4162 -26.3274 -26.3274 -26.2901 -26.2901 -26.0532 -26.0532 -25.9733 -25.9733 -25.9517 -25.9517 -22.9045 -22.9045 -4.0198 -4.0198 -2.6300 -2.6300 -2.5939 -2.5939 6.6761 6.6761 12.2735 12.2735 12.4086 12.4086 13.1566 13.1566 14.9844 14.9844 15.2746 15.2746 15.5262 15.5262 15.8224 15.8224 16.0684 16.0684 16.3896 16.3896 16.4961 16.4961 16.5708 16.5708 16.9942 16.9942 17.2538 17.2538 17.4893 17.4893 17.6550 17.6550 18.6323 18.6323 20.0794 20.0794 20.1964 20.1964 21.1936 21.1936 21.3876 21.3876 21.9521 21.9521 23.0454 23.0454 23.8411 23.8411 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 ( 3280 PWs) bands (ev): -59.4475 -59.4475 -59.4416 -59.4416 -59.4356 -59.4356 -30.1098 -30.1098 -30.0834 -30.0834 -30.0633 -30.0633 -26.4124 -26.4124 -26.3294 -26.3294 -26.2904 -26.2904 -26.0606 -26.0606 -25.9737 -25.9737 -25.9459 -25.9459 -22.9037 -22.9037 -4.0242 -4.0242 -2.6385 -2.6385 -2.5971 -2.5971 6.9492 6.9492 11.7704 11.7704 12.2201 12.2201 13.0327 13.0327 15.2648 15.2648 15.4548 15.4548 15.6866 15.6866 15.8977 15.8977 16.1719 16.1719 16.2854 16.2854 16.5270 16.5270 16.7298 16.7298 16.8552 16.8552 17.0930 17.0930 17.5681 17.5681 17.9009 17.9009 18.3953 18.3953 19.8316 19.8316 20.4370 20.4370 20.8797 20.8797 21.5841 21.5841 21.9155 21.9155 22.9356 22.9356 23.6116 23.6116 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 ( 3276 PWs) bands (ev): -59.4416 -59.4416 -59.4416 -59.4416 -59.4415 -59.4415 -30.1047 -30.1047 -30.0799 -30.0799 -30.0729 -30.0729 -26.4135 -26.4135 -26.3250 -26.3250 -26.2931 -26.2931 -26.0678 -26.0678 -25.9737 -25.9737 -25.9387 -25.9387 -22.9037 -22.9037 -4.0266 -4.0266 -2.6413 -2.6413 -2.6015 -2.6015 7.2381 7.2381 11.6254 11.6254 11.6857 11.6857 12.8931 12.8931 15.3338 15.3338 15.6119 15.6119 15.7009 15.7009 16.0054 16.0054 16.1462 16.1462 16.2510 16.2510 16.7037 16.7037 16.9089 16.9089 16.9118 16.9118 16.9477 16.9477 17.6870 17.6870 18.0892 18.0892 18.4443 18.4443 20.0466 20.0466 20.1775 20.1775 20.2800 20.2800 21.8022 21.8022 21.8223 21.8223 23.0724 23.0724 23.4015 23.4015 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 ( 3271 PWs) bands (ev): -59.4484 -59.4484 -59.4381 -59.4381 -59.4381 -59.4381 -30.1118 -30.1118 -30.0857 -30.0857 -30.0606 -30.0606 -26.4250 -26.4250 -26.3159 -26.3159 -26.2919 -26.2919 -26.0754 -26.0754 -25.9508 -25.9508 -25.9505 -25.9505 -22.9060 -22.9060 -4.0210 -4.0210 -2.6244 -2.6244 -2.6058 -2.6058 7.1444 7.1444 11.9165 11.9165 11.9679 11.9679 12.3290 12.3290 14.9422 14.9422 15.4675 15.4675 15.5889 15.5889 15.6577 15.6577 16.2200 16.2200 16.2984 16.2984 16.7483 16.7483 17.0203 17.0203 17.0475 17.0475 17.4155 17.4155 17.4251 17.4251 17.9728 17.9728 18.8951 18.8951 20.3100 20.3100 20.4018 20.4018 20.7553 20.7553 21.3562 21.3562 21.3701 21.3701 24.3800 24.3800 24.4512 24.4512 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 ( 3284 PWs) bands (ev): -59.4449 -59.4449 -59.4416 -59.4416 -59.4382 -59.4382 -30.1118 -30.1118 -30.0796 -30.0796 -30.0679 -30.0679 -26.4287 -26.4287 -26.3114 -26.3114 -26.2925 -26.2925 -26.0836 -26.0836 -25.9500 -25.9500 -25.9420 -25.9420 -22.9067 -22.9067 -4.0217 -4.0217 -2.6259 -2.6259 -2.6073 -2.6073 7.4468 7.4468 11.4777 11.4777 11.8013 11.8013 12.1113 12.1113 14.9552 14.9552 15.4776 15.4776 15.5705 15.5705 15.8127 15.8127 16.0266 16.0266 16.1804 16.1804 16.5780 16.5780 17.2690 17.2690 17.3603 17.3603 17.4325 17.4325 17.7096 17.7096 18.5424 18.5424 18.7639 18.7639 19.8587 19.8587 20.7015 20.7015 20.9442 20.9442 21.2241 21.2241 21.3445 21.3445 24.0899 24.0899 24.3963 24.3963 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 ( 3268 PWs) bands (ev): -59.4415 -59.4415 -59.4415 -59.4415 -59.4415 -59.4415 -30.1127 -30.1127 -30.0749 -30.0749 -30.0730 -30.0730 -26.4351 -26.4351 -26.3034 -26.3034 -26.2943 -26.2943 -26.0920 -26.0920 -25.9454 -25.9454 -25.9359 -25.9359 -22.9082 -22.9082 -4.0206 -4.0206 -2.6225 -2.6225 -2.6093 -2.6093 7.7797 7.7797 11.3279 11.3279 11.3743 11.3743 11.8427 11.8427 14.8495 14.8495 15.4294 15.4294 15.5585 15.5585 15.6706 15.6706 16.0726 16.0726 16.1792 16.1792 16.3843 16.3843 17.2521 17.2521 17.4634 17.4634 18.0753 18.0753 18.0829 18.0829 18.6450 18.6450 19.5030 19.5030 20.0708 20.0708 20.1902 20.1902 20.4713 20.4713 21.3653 21.3653 21.4204 21.4204 24.0209 24.0209 24.8239 24.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -59.4416 -59.4416 -59.4416 -59.4416 -59.4416 -59.4416 -30.1160 -30.1160 -30.0732 -30.0732 -30.0732 -30.0732 -26.4435 -26.4435 -26.2951 -26.2951 -26.2951 -26.2951 -26.1009 -26.1009 -25.9344 -25.9344 -25.9344 -25.9344 -22.9104 -22.9104 -4.0177 -4.0177 -2.6131 -2.6131 -2.6131 -2.6131 8.1633 8.1633 11.1956 11.1956 11.1956 11.1956 11.2623 11.2623 14.6797 14.6797 15.3268 15.3268 15.4933 15.4933 15.4933 15.4933 16.1134 16.1134 16.1134 16.1134 16.3249 16.3249 17.3740 17.3740 17.3740 17.3740 18.7731 18.7731 18.8886 18.8886 18.8886 18.8886 20.2224 20.2224 20.2224 20.2224 20.2287 20.2287 20.7077 20.7077 20.7654 20.7654 20.7654 20.7654 24.3486 24.3486 24.3486 24.3486 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 19.1659 ev ! total energy = -775.53984037 Ry Harris-Foulkes estimate = -775.53984037 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -225.87772564 Ry hartree contribution = 154.32810567 Ry xc contribution = -111.91130594 Ry ewald contribution = -592.07887539 Ry smearing contrib. (-TS) = -0.00003907 Ry convergence has been achieved in 8 iterations Writing output data file YRh3C.save init_run : 1.20s CPU 1.36s WALL ( 1 calls) electrons : 27.64s CPU 28.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 1.00s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.95s CPU 23.46s WALL ( 9 calls) sum_band : 4.06s CPU 4.09s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.64s CPU 0.65s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 380 calls) cegterg : 22.24s CPU 22.58s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.83s WALL ( 180 calls) addusdens : 0.37s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 14.30s CPU 14.56s WALL ( 681 calls) s_psi : 0.87s CPU 0.92s WALL ( 681 calls) g_psi : 0.04s CPU 0.02s WALL ( 481 calls) cdiaghg : 5.89s CPU 6.01s WALL ( 641 calls) cegterg:over : 0.67s CPU 0.69s WALL ( 481 calls) cegterg:upda : 0.54s CPU 0.50s WALL ( 481 calls) cegterg:last : 0.19s CPU 0.22s WALL ( 180 calls) cdiaghg:chol : 0.31s CPU 0.35s WALL ( 641 calls) cdiaghg:inve : 0.28s CPU 0.24s WALL ( 641 calls) cdiaghg:para : 0.44s CPU 0.41s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 12.12s CPU 12.42s WALL ( 681 calls) h_psi:vnl : 2.14s CPU 2.10s WALL ( 681 calls) add_vuspsi : 1.15s CPU 1.11s WALL ( 681 calls) General routines calbec : 1.33s CPU 1.33s WALL ( 861 calls) fft : 0.08s CPU 0.06s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 13.48s CPU 13.85s WALL ( 175568 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.11s CPU 5.22s WALL ( 175913 calls) PWSCF : 32.20s CPU 34.37s WALL This run was terminated on: 17:26:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=