Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:22:59 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 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 42 37 10 1258 1029 158 Max 43 38 11 1261 1048 161 Sum 1541 1353 385 45385 37385 5743 bravais-lattice index = 14 lattice parameter (alat) = 7.2830 a.u. unit-cell volume = 386.3062 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 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)= 7.283004 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Rh 17.00 102.90550 Rh( 1.00) N 5.00 14.00670 N( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 45385 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 37385 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 272, 76) NL pseudopotentials 0.31 Mb ( 136, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1261) G-vector shells 0.00 Mb ( 294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 272, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.35 Mb ( 150, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 63.99525, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 7.2 secs total energy = -756.14010607 Ry Harris-Foulkes estimate = -762.50915280 Ry estimated scf accuracy < 7.57071939 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 13.5 secs total energy = -752.65817271 Ry Harris-Foulkes estimate = -777.11019511 Ry estimated scf accuracy < 90.86749875 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 19.1 secs total energy = -760.82818109 Ry Harris-Foulkes estimate = -761.08351925 Ry estimated scf accuracy < 1.32236094 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 21.9 secs total energy = -760.97177433 Ry Harris-Foulkes estimate = -760.93839031 Ry estimated scf accuracy < 0.20658128 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.7 total cpu time spent up to now is 24.9 secs total energy = -760.85425764 Ry Harris-Foulkes estimate = -760.98132991 Ry estimated scf accuracy < 0.30760452 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 3.0 total cpu time spent up to now is 28.4 secs total energy = -760.89881534 Ry Harris-Foulkes estimate = -760.90712380 Ry estimated scf accuracy < 0.11224706 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 1.1 total cpu time spent up to now is 31.0 secs total energy = -760.89818128 Ry Harris-Foulkes estimate = -760.90115012 Ry estimated scf accuracy < 0.03926730 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 1.7 total cpu time spent up to now is 33.8 secs total energy = -760.89742242 Ry Harris-Foulkes estimate = -760.89954127 Ry estimated scf accuracy < 0.01406057 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 4.2 total cpu time spent up to now is 37.2 secs total energy = -760.89866130 Ry Harris-Foulkes estimate = -760.89874494 Ry estimated scf accuracy < 0.00050169 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-07, avg # of iterations = 6.2 total cpu time spent up to now is 42.2 secs total energy = -760.89882777 Ry Harris-Foulkes estimate = -760.89886135 Ry estimated scf accuracy < 0.00010464 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 3.5 total cpu time spent up to now is 45.8 secs total energy = -760.89881048 Ry Harris-Foulkes estimate = -760.89887789 Ry estimated scf accuracy < 0.00043029 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.7 total cpu time spent up to now is 49.1 secs total energy = -760.89883680 Ry Harris-Foulkes estimate = -760.89885068 Ry estimated scf accuracy < 0.00005126 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 52.0 secs total energy = -760.89883473 Ry Harris-Foulkes estimate = -760.89883973 Ry estimated scf accuracy < 0.00001343 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 3.6 total cpu time spent up to now is 55.8 secs total energy = -760.89883783 Ry Harris-Foulkes estimate = -760.89883806 Ry estimated scf accuracy < 0.00000043 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-10, avg # of iterations = 4.3 total cpu time spent up to now is 59.9 secs total energy = -760.89883802 Ry Harris-Foulkes estimate = -760.89883806 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-10, avg # of iterations = 1.2 total cpu time spent up to now is 62.6 secs total energy = -760.89883799 Ry Harris-Foulkes estimate = -760.89883803 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.9 total cpu time spent up to now is 65.6 secs total energy = -760.89883799 Ry Harris-Foulkes estimate = -760.89883800 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-11, avg # of iterations = 3.1 total cpu time spent up to now is 68.7 secs total energy = -760.89883799 Ry Harris-Foulkes estimate = -760.89883800 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 4.0 total cpu time spent up to now is 72.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4697 PWs) bands (ev): -59.8594 -59.8594 -52.9348 -52.9348 -52.8323 -52.8323 -52.8323 -52.8323 -30.4410 -30.4410 -26.5417 -26.5417 -26.5417 -26.5417 -25.0522 -25.0522 -25.0522 -25.0522 -24.8113 -24.8113 -24.2422 -24.2422 -24.0064 -24.0064 -24.0064 -24.0064 -23.8226 -23.8226 -23.7884 -23.7884 -23.7884 -23.7884 1.1962 1.1962 12.2929 12.2929 13.9766 13.9766 13.9766 13.9766 14.0689 14.0689 14.0689 14.0689 14.0894 14.0894 14.5536 14.5536 14.5536 14.5536 14.6250 14.6250 17.0976 17.0976 17.0976 17.0976 17.2003 17.2003 18.7190 18.7190 18.7190 18.7190 19.5623 19.5623 19.5623 19.5623 20.2364 20.2364 20.2364 20.2364 20.2647 20.2647 20.3339 20.3339 20.3526 20.3526 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 0.1682 0.1682 0.1682 0.1682 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 0.1429 ( 4701 PWs) bands (ev): -59.8593 -59.8593 -52.9288 -52.9288 -52.8380 -52.8380 -52.8333 -52.8333 -30.4408 -30.4408 -26.5403 -26.5403 -26.5400 -26.5400 -25.0525 -25.0525 -25.0424 -25.0424 -24.8222 -24.8222 -24.2310 -24.2310 -24.0127 -24.0127 -24.0016 -24.0016 -23.8253 -23.8253 -23.8002 -23.8002 -23.7938 -23.7938 1.3082 1.3082 12.3894 12.3894 13.5470 13.5470 13.7319 13.7319 13.7401 13.7401 14.1072 14.1072 14.1780 14.1780 14.6722 14.6722 14.9543 14.9543 15.0062 15.0062 16.9847 16.9847 17.2014 17.2014 17.2791 17.2791 18.7170 18.7170 18.7675 18.7675 19.4823 19.4823 19.4830 19.4830 19.8137 19.8137 19.8609 19.8609 20.1544 20.1545 20.2574 20.2575 20.2751 20.2752 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 0.1908 0.1908 0.0057 0.0057 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 0.2857 ( 4685 PWs) bands (ev): -59.8592 -59.8592 -52.9118 -52.9118 -52.8494 -52.8494 -52.8355 -52.8355 -30.4403 -30.4403 -26.5369 -26.5369 -26.5359 -26.5359 -25.0529 -25.0529 -25.0144 -25.0144 -24.8518 -24.8518 -24.2004 -24.2004 -24.0296 -24.0296 -23.9897 -23.9897 -23.8332 -23.8332 -23.8279 -23.8279 -23.8051 -23.8051 1.5777 1.5777 11.9558 11.9558 13.3475 13.3475 13.3595 13.3595 13.4777 13.4777 14.4284 14.4284 14.5368 14.5368 14.9447 14.9447 15.5685 15.5685 15.6360 15.6360 16.6259 16.6259 17.3071 17.3071 17.3929 17.3929 18.3940 18.3940 18.8909 18.8909 18.9110 18.9110 19.1170 19.1170 19.1490 19.1490 19.2598 19.2598 19.8386 19.8386 20.0645 20.0645 20.0989 20.0989 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 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 = 0.0000 0.0000 0.4286 ( 4680 PWs) bands (ev): -59.8590 -59.8590 -52.9011 -52.9011 -52.8626 -52.8626 -52.8315 -52.8315 -30.4398 -30.4398 -26.5342 -26.5342 -26.5327 -26.5327 -25.0526 -25.0526 -24.9791 -24.9791 -24.8894 -24.8894 -24.1664 -24.1664 -24.0509 -24.0509 -23.9773 -23.9773 -23.8527 -23.8527 -23.8429 -23.8429 -23.8132 -23.8132 1.8144 1.8144 11.2723 11.2723 13.1339 13.1339 13.1490 13.1490 14.0364 14.0364 14.7304 14.7304 14.9676 14.9676 15.2994 15.2994 16.1922 16.1922 16.2521 16.2521 16.3510 16.3510 16.9464 16.9464 17.0496 17.0496 17.6260 17.6260 18.3224 18.3224 18.8258 18.8258 18.8638 18.8638 18.9144 18.9144 19.2248 19.2248 19.4960 19.4960 19.8641 19.8641 19.8974 19.8974 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 4677 PWs) bands (ev): -59.8592 -59.8592 -52.9215 -52.9215 -52.8389 -52.8389 -52.8342 -52.8342 -30.4406 -30.4406 -26.5407 -26.5407 -26.5372 -26.5372 -25.0526 -25.0526 -25.0335 -25.0335 -24.8324 -24.8324 -24.2198 -24.2198 -24.0130 -24.0130 -24.0020 -24.0020 -23.8297 -23.8297 -23.8139 -23.8139 -23.7914 -23.7914 1.4203 1.4203 12.4684 12.4684 13.2417 13.2417 13.4598 13.4598 13.5533 13.5533 14.2573 14.2573 14.3126 14.3126 14.7452 14.7452 15.1645 15.1645 15.2456 15.2456 16.9279 16.9279 17.2639 17.2639 17.3414 17.3414 18.6797 18.6797 18.8332 18.8332 19.0257 19.0257 19.2833 19.2833 19.6246 19.6246 19.8999 19.8999 20.0094 20.0094 20.1143 20.1143 20.2045 20.2045 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 0.7845 0.7845 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 = 0.0000 0.1429 0.2857 ( 4672 PWs) bands (ev): -59.8591 -59.8591 -52.9092 -52.9092 -52.8485 -52.8485 -52.8359 -52.8359 -30.4404 -30.4404 -26.5387 -26.5387 -26.5339 -26.5339 -25.0523 -25.0523 -25.0098 -25.0098 -24.8611 -24.8611 -24.1902 -24.1902 -24.0275 -24.0275 -23.9927 -23.9927 -23.8516 -23.8516 -23.8254 -23.8254 -23.7982 -23.7982 1.6901 1.6901 11.9454 11.9454 12.8610 12.8610 13.2509 13.2509 13.5941 13.5941 14.5667 14.5667 14.6750 14.6750 14.9963 14.9963 15.6417 15.6417 15.7302 15.7302 16.6552 16.6552 17.2438 17.2438 17.4543 17.4543 18.2648 18.2648 18.5324 18.5324 18.7393 18.7393 19.0076 19.0076 19.0570 19.0570 19.6307 19.6307 19.8538 19.8538 19.9500 19.9500 20.0860 20.0860 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 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 4667 PWs) bands (ev): -59.8590 -59.8590 -52.8946 -52.8946 -52.8611 -52.8611 -52.8363 -52.8363 -30.4401 -30.4401 -26.5362 -26.5362 -26.5323 -26.5323 -25.0519 -25.0519 -24.9798 -24.9798 -24.8951 -24.8951 -24.1580 -24.1580 -24.0482 -24.0482 -23.9821 -23.9821 -23.8726 -23.8726 -23.8315 -23.8315 -23.8057 -23.8057 1.9278 1.9278 11.2449 11.2449 12.7112 12.7112 13.0630 13.0630 14.1617 14.1617 14.8673 14.8673 15.0595 15.0595 15.3387 15.3387 15.9171 15.9171 16.2305 16.2305 16.6135 16.6135 16.7627 16.7627 17.2192 17.2192 17.6109 17.6109 18.1903 18.1903 18.6244 18.6244 18.8157 18.8157 19.0668 19.0668 19.3527 19.3527 19.6811 19.6811 19.7522 19.7522 20.0523 20.0523 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 0.9953 0.9953 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 4675 PWs) bands (ev): -59.8590 -59.8590 -52.8982 -52.8982 -52.8554 -52.8554 -52.8407 -52.8407 -30.4406 -30.4406 -26.5401 -26.5401 -26.5324 -26.5324 -25.0522 -25.0522 -24.9962 -24.9962 -24.8847 -24.8847 -24.1644 -24.1644 -24.0301 -24.0301 -23.9967 -23.9967 -23.8755 -23.8755 -23.8319 -23.8319 -23.7894 -23.7894 1.9614 1.9614 11.8307 11.8307 11.9389 11.9389 13.0422 13.0422 13.9650 13.9650 14.8557 14.8557 15.0663 15.0663 15.1757 15.1757 15.8019 15.8019 15.9265 15.9265 16.6683 16.6683 16.8548 16.8548 17.7296 17.7296 18.0482 18.0482 18.1891 18.1891 18.2613 18.2613 18.8075 18.8075 19.2929 19.2929 19.4086 19.4086 19.6489 19.6489 19.8106 19.8106 20.1307 20.1307 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 4665 PWs) bands (ev): -59.8589 -59.8589 -52.8859 -52.8859 -52.8616 -52.8616 -52.8443 -52.8443 -30.4408 -30.4408 -26.5405 -26.5405 -26.5317 -26.5317 -25.0521 -25.0521 -24.9773 -24.9773 -24.9110 -24.9110 -24.1370 -24.1370 -24.0442 -24.0442 -23.9936 -23.9936 -23.8900 -23.8900 -23.8386 -23.8386 -23.7857 -23.7857 2.2018 2.2018 11.1706 11.1706 11.7975 11.7975 12.8954 12.8954 14.5270 14.5270 15.1240 15.1240 15.3560 15.3560 15.4562 15.4562 15.7562 15.7562 16.1063 16.1063 16.5120 16.5120 16.8211 16.8211 17.5518 17.5518 17.8145 17.8145 17.8628 17.8628 18.2088 18.2088 18.6844 18.6844 19.0373 19.0373 19.4681 19.4681 19.6248 19.6248 19.7068 19.7068 20.1739 20.1739 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 0.7208 0.7208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 4664 PWs) bands (ev): -59.8588 -59.8588 -52.8738 -52.8738 -52.8634 -52.8634 -52.8547 -52.8547 -30.4413 -30.4413 -26.5440 -26.5440 -26.5312 -26.5312 -25.0545 -25.0545 -24.9679 -24.9679 -24.9287 -24.9287 -24.1168 -24.1168 -24.0456 -24.0456 -24.0019 -24.0019 -23.8973 -23.8973 -23.8479 -23.8479 -23.7727 -23.7727 2.4451 2.4451 11.0995 11.0995 11.1055 11.1055 12.7706 12.7706 14.9493 14.9493 15.1737 15.1737 15.5208 15.5208 15.6553 15.6553 15.9276 15.9276 16.0940 16.0940 16.4831 16.4831 16.9808 16.9808 17.2913 17.2913 17.7136 17.7136 17.7692 17.7692 18.3333 18.3333 18.5214 18.5214 18.7851 18.7851 19.1767 19.1767 19.3497 19.3497 20.0668 20.0668 20.4095 20.4095 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 4659 PWs) bands (ev): -59.8592 -59.8592 -52.9148 -52.9148 -52.8376 -52.8376 -52.8376 -52.8376 -30.4406 -30.4406 -26.5412 -26.5412 -26.5353 -26.5353 -25.0554 -25.0554 -25.0235 -25.0235 -24.8421 -24.8421 -24.2088 -24.2088 -24.0120 -24.0120 -24.0037 -24.0037 -23.8438 -23.8438 -23.8148 -23.8148 -23.7897 -23.7897 1.5327 1.5327 12.5302 12.5302 13.0430 13.0430 13.0616 13.0616 13.5033 13.5033 14.4227 14.4227 14.4255 14.4255 14.9991 14.9991 15.0387 15.0387 15.5265 15.5265 16.8630 16.8630 17.3210 17.3210 17.4003 17.4003 18.7376 18.7376 18.7681 18.7681 18.8957 18.8957 18.9796 18.9796 19.1189 19.1189 19.7053 19.7053 20.0592 20.0592 20.1270 20.1270 20.2970 20.2970 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 0.0493 0.0493 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 4679 PWs) bands (ev): -59.8590 -59.8590 -52.9053 -52.9053 -52.8500 -52.8500 -52.8397 -52.8397 -30.4406 -30.4406 -26.5404 -26.5404 -26.5332 -26.5332 -25.0575 -25.0575 -25.0020 -25.0020 -24.8691 -24.8691 -24.1807 -24.1807 -24.0256 -24.0256 -23.9953 -23.9953 -23.8721 -23.8721 -23.8164 -23.8164 -23.7942 -23.7942 1.8029 1.8029 11.9105 11.9105 12.7381 12.7381 12.7798 12.7798 13.7311 13.7311 14.7115 14.7115 14.7848 14.7848 15.1439 15.1439 15.5589 15.5589 15.8826 15.8826 16.6000 16.6000 17.3430 17.3430 17.4147 17.4147 18.2038 18.2038 18.4276 18.4276 18.5798 18.5798 18.8957 18.8957 18.9417 18.9417 19.3233 19.3233 19.9388 19.9388 20.0323 20.0323 20.1768 20.1768 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 4672 PWs) bands (ev): -59.8589 -59.8589 -52.8910 -52.8910 -52.8618 -52.8618 -52.8405 -52.8405 -30.4405 -30.4405 -26.5383 -26.5383 -26.5329 -26.5329 -25.0575 -25.0575 -24.9768 -24.9768 -24.8997 -24.8997 -24.1504 -24.1504 -24.0450 -24.0450 -23.9856 -23.9856 -23.8924 -23.8924 -23.8167 -23.8167 -23.8018 -23.8018 2.0417 2.0417 11.1999 11.1999 12.5456 12.5456 12.7010 12.7010 14.2787 14.2787 14.9951 14.9951 15.0843 15.0843 15.4503 15.4503 15.9634 15.9634 16.1022 16.1022 16.4618 16.4618 17.0297 17.0297 17.1502 17.1502 17.5844 17.5844 18.3127 18.3127 18.3768 18.3768 18.8199 18.8199 18.9985 18.9985 19.3533 19.3533 19.7322 19.7322 19.9523 19.9523 20.0006 20.0006 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 4674 PWs) bands (ev): -59.8589 -59.8589 -52.8968 -52.8968 -52.8521 -52.8521 -52.8450 -52.8450 -30.4410 -30.4410 -26.5423 -26.5423 -26.5333 -26.5333 -25.0653 -25.0653 -24.9849 -24.9849 -24.8900 -24.8900 -24.1564 -24.1564 -24.0269 -24.0269 -23.9973 -23.9973 -23.9006 -23.9006 -23.8125 -23.8125 -23.7866 -23.7866 2.0756 2.0756 11.7823 11.7823 11.8202 11.8202 12.5758 12.5758 14.0886 14.0886 14.9840 14.9840 15.1027 15.1027 15.4101 15.4101 15.6966 15.6966 16.0305 16.0305 16.4388 16.4388 17.1816 17.1816 17.5913 17.5913 18.0157 18.0157 18.0594 18.0594 18.4793 18.4793 18.6265 18.6265 18.9927 18.9927 19.1650 19.1650 19.8567 19.8567 20.0055 20.0055 20.0788 20.0788 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 4670 PWs) bands (ev): -59.8588 -59.8588 -52.8841 -52.8841 -52.8619 -52.8619 -52.8472 -52.8472 -30.4414 -30.4414 -26.5428 -26.5428 -26.5344 -26.5344 -25.0698 -25.0698 -24.9673 -24.9673 -24.9122 -24.9122 -24.1319 -24.1319 -24.0386 -24.0386 -23.9938 -23.9938 -23.9172 -23.9172 -23.8131 -23.8131 -23.7824 -23.7824 2.3178 2.3178 11.0945 11.0945 11.6956 11.6956 12.4494 12.4494 14.5897 14.5897 15.1363 15.1363 15.3580 15.3580 15.6372 15.6372 15.7777 15.7777 16.1046 16.1046 16.4554 16.4554 17.1256 17.1256 17.4516 17.4516 17.5676 17.5676 18.0404 18.0404 18.2996 18.2996 18.6866 18.6866 18.8800 18.8800 19.4874 19.4874 19.7155 19.7155 19.8301 19.8301 20.0338 20.0338 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 0.6867 0.6867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 4649 PWs) bands (ev): -59.8587 -59.8587 -52.8720 -52.8720 -52.8613 -52.8613 -52.8554 -52.8554 -30.4421 -30.4421 -26.5463 -26.5463 -26.5357 -26.5357 -25.0794 -25.0794 -24.9548 -24.9548 -24.9264 -24.9264 -24.1150 -24.1150 -24.0361 -24.0361 -24.0001 -24.0001 -23.9293 -23.9293 -23.8148 -23.8148 -23.7685 -23.7685 2.5638 2.5638 11.0067 11.0067 11.0117 11.0117 12.3094 12.3094 14.9432 14.9432 15.2009 15.2009 15.3954 15.3954 15.5672 15.5672 15.9050 15.9050 16.3630 16.3630 16.7055 16.7055 17.2451 17.2451 17.3103 17.3103 17.6389 17.6389 17.6924 17.6924 18.3613 18.3613 18.6958 18.6958 18.7347 18.7347 19.5137 19.5137 19.5541 19.5541 19.5843 19.5843 20.5065 20.5065 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 0.5269 0.5269 0.0603 0.0603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 4656 PWs) bands (ev): -59.8588 -59.8588 -52.8872 -52.8872 -52.8513 -52.8513 -52.8513 -52.8513 -30.4420 -30.4420 -26.5460 -26.5460 -26.5366 -26.5366 -25.0868 -25.0868 -24.9662 -24.9662 -24.9024 -24.9024 -24.1373 -24.1373 -24.0225 -24.0225 -23.9969 -23.9969 -23.9332 -23.9332 -23.7928 -23.7928 -23.7788 -23.7788 2.3529 2.3529 11.5824 11.5824 11.5904 11.5904 11.7348 11.7348 14.3701 14.3701 15.1589 15.1589 15.3119 15.3119 15.6676 15.6676 15.8213 15.8213 15.8894 15.8894 16.5549 16.5549 17.4732 17.4732 17.4754 17.4754 17.8334 17.8334 17.8514 17.8514 18.5526 18.5526 18.6253 18.6253 18.9608 18.9608 19.0038 19.0038 19.9299 19.9299 19.9666 19.9666 20.2356 20.2356 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 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 4655 PWs) bands (ev): -59.8587 -59.8587 -52.8776 -52.8776 -52.8603 -52.8603 -52.8518 -52.8518 -30.4428 -30.4428 -26.5477 -26.5477 -26.5405 -26.5405 -25.1009 -25.1009 -24.9510 -24.9510 -24.9161 -24.9161 -24.1205 -24.1205 -24.0253 -24.0253 -23.9943 -23.9943 -23.9508 -23.9508 -23.7844 -23.7844 -23.7727 -23.7727 2.6003 2.6003 10.9348 10.9348 11.4239 11.4239 11.6057 11.6057 14.7197 14.7197 15.1346 15.1346 15.4382 15.4382 15.5295 15.5295 15.8461 15.8461 16.2588 16.2588 16.8988 16.8988 17.4417 17.4417 17.5251 17.5251 17.5473 17.5473 17.8732 17.8732 18.2646 18.2646 18.7266 18.7266 19.1501 19.1501 19.3720 19.3720 19.9164 19.9164 19.9372 19.9372 20.1078 20.1078 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 0.1039 0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 4672 PWs) bands (ev): -59.8587 -59.8587 -52.8717 -52.8717 -52.8638 -52.8638 -52.8588 -52.8588 -30.4440 -30.4440 -26.5515 -26.5515 -26.5457 -26.5457 -25.1223 -25.1223 -24.9382 -24.9382 -24.9231 -24.9231 -24.1123 -24.1123 -24.0159 -24.0159 -23.9968 -23.9968 -23.9677 -23.9677 -23.7755 -23.7755 -23.7595 -23.7595 2.8539 2.8539 10.8069 10.8069 10.8232 10.8232 11.3800 11.3800 14.8834 14.8834 15.1351 15.1351 15.2074 15.2074 15.3388 15.3388 16.0967 16.0967 16.5260 16.5260 17.4282 17.4282 17.5626 17.5626 17.6421 17.6421 17.6694 17.6694 17.8935 17.8935 18.0165 18.0165 19.0811 19.0811 19.1231 19.1231 19.4137 19.4137 19.8306 19.8306 19.9934 19.9934 20.2821 20.2821 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 k = 0.4286 0.4286 0.4286 ( 4686 PWs) bands (ev): -59.8586 -59.8586 -52.8689 -52.8689 -52.8648 -52.8648 -52.8648 -52.8648 -30.4455 -30.4455 -26.5556 -26.5556 -26.5538 -26.5538 -25.1509 -25.1509 -24.9282 -24.9282 -24.9224 -24.9224 -24.1101 -24.1101 -24.0006 -24.0006 -23.9941 -23.9941 -23.9893 -23.9893 -23.7533 -23.7533 -23.7515 -23.7515 3.1164 3.1164 10.6587 10.6587 10.6621 10.6621 10.7090 10.7090 14.8433 14.8433 15.0295 15.0295 15.0461 15.0461 15.1592 15.1592 16.4228 16.4228 16.4459 16.4459 17.6329 17.6329 17.6634 17.6634 17.7896 17.7896 18.2552 18.2552 18.3885 18.3885 18.4233 18.4233 19.3557 19.3557 19.3774 19.3774 19.3985 19.3985 20.0430 20.0430 20.0566 20.0566 20.1824 20.1824 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 the Fermi energy is 18.6973 ev ! total energy = -760.89883799 Ry Harris-Foulkes estimate = -760.89883799 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -237.35025708 Ry hartree contribution = 155.13642040 Ry xc contribution = -94.75657914 Ry ewald contribution = -583.92788196 Ry smearing contrib. (-TS) = -0.00054021 Ry convergence has been achieved in 19 iterations Writing output data file Cr3RhN.save init_run : 1.21s CPU 1.55s WALL ( 1 calls) electrons : 67.87s CPU 69.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.21s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 58.76s CPU 60.09s WALL ( 19 calls) sum_band : 7.99s CPU 8.12s WALL ( 19 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 20 calls) v_h : 0.00s CPU 0.01s WALL ( 20 calls) v_xc : 0.06s CPU 0.05s WALL ( 20 calls) newd : 1.00s CPU 1.00s WALL ( 20 calls) mix_rho : 0.06s CPU 0.06s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 780 calls) cegterg : 56.63s CPU 57.25s WALL ( 380 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.52s WALL ( 380 calls) addusdens : 0.31s CPU 0.32s WALL ( 19 calls) Called by *egterg: h_psi : 35.51s CPU 36.01s WALL ( 1632 calls) s_psi : 1.19s CPU 1.17s WALL ( 1632 calls) g_psi : 0.09s CPU 0.07s WALL ( 1232 calls) cdiaghg : 15.03s CPU 15.25s WALL ( 1612 calls) cegterg:over : 1.85s CPU 1.92s WALL ( 1232 calls) cegterg:upda : 1.60s CPU 1.55s WALL ( 1232 calls) cegterg:last : 0.64s CPU 0.62s WALL ( 389 calls) cdiaghg:chol : 1.00s CPU 0.89s WALL ( 1612 calls) cdiaghg:inve : 0.55s CPU 0.58s WALL ( 1612 calls) cdiaghg:para : 0.98s CPU 1.04s WALL ( 3224 calls) Called by h_psi: h_psi:vloc : 30.79s CPU 31.32s WALL ( 1632 calls) h_psi:vnl : 4.65s CPU 4.59s WALL ( 1632 calls) add_vuspsi : 2.46s CPU 2.44s WALL ( 1632 calls) General routines calbec : 2.94s CPU 2.88s WALL ( 2012 calls) fft : 0.11s CPU 0.13s WALL ( 604 calls) ffts : 0.04s CPU 0.03s WALL ( 156 calls) fftw : 34.90s CPU 35.54s WALL ( 350580 calls) interpolate : 0.07s CPU 0.06s WALL ( 156 calls) Parallel routines fft_scatter : 11.17s CPU 11.52s WALL ( 351340 calls) PWSCF : 1m11.73s CPU 1m15.24s WALL This run was terminated on: 17:24:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=