Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:48:29 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 26 23 7 618 505 83 Max 27 24 8 625 515 87 Sum 965 845 253 22335 18349 3071 bravais-lattice index = 14 lattice parameter (alat) = 5.7523 a.u. unit-cell volume = 190.3402 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 5.752326 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Rh 17.00 102.90550 Rh( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 22335 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 18349 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 136, 40) NL pseudopotentials 0.07 Mb ( 68, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 625) G-vector shells 0.00 Mb ( 170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 136, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.08 Mb ( 68, 2, 40) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 31.99899, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 18.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 3.6 secs total energy = -429.29650236 Ry Harris-Foulkes estimate = -431.53339032 Ry estimated scf accuracy < 2.60326809 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 5.5 secs total energy = -429.26561821 Ry Harris-Foulkes estimate = -439.64138806 Ry estimated scf accuracy < 42.64709595 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-03, avg # of iterations = 2.9 total cpu time spent up to now is 7.3 secs total energy = -431.06062292 Ry Harris-Foulkes estimate = -431.35381504 Ry estimated scf accuracy < 1.90040052 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-03, avg # of iterations = 1.1 total cpu time spent up to now is 8.4 secs total energy = -431.19270506 Ry Harris-Foulkes estimate = -431.29176923 Ry estimated scf accuracy < 0.42234454 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 1.5 total cpu time spent up to now is 9.6 secs total energy = -431.24941395 Ry Harris-Foulkes estimate = -431.28915652 Ry estimated scf accuracy < 0.54523346 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 10.8 secs total energy = -431.25674442 Ry Harris-Foulkes estimate = -431.26269029 Ry estimated scf accuracy < 0.03814654 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.6 total cpu time spent up to now is 12.0 secs total energy = -431.26056430 Ry Harris-Foulkes estimate = -431.26201345 Ry estimated scf accuracy < 0.01413516 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13.1 secs total energy = -431.26115803 Ry Harris-Foulkes estimate = -431.26121092 Ry estimated scf accuracy < 0.00031538 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-07, avg # of iterations = 3.1 total cpu time spent up to now is 14.6 secs total energy = -431.26121656 Ry Harris-Foulkes estimate = -431.26122370 Ry estimated scf accuracy < 0.00011621 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 15.8 secs total energy = -431.26121652 Ry Harris-Foulkes estimate = -431.26121866 Ry estimated scf accuracy < 0.00002479 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 16.9 secs total energy = -431.26121704 Ry Harris-Foulkes estimate = -431.26121729 Ry estimated scf accuracy < 0.00000223 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 1.7 total cpu time spent up to now is 18.1 secs total energy = -431.26121721 Ry Harris-Foulkes estimate = -431.26121721 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-11, avg # of iterations = 3.1 total cpu time spent up to now is 19.9 secs total energy = -431.26121720 Ry Harris-Foulkes estimate = -431.26121723 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-11, avg # of iterations = 2.1 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -60.3072 -60.3072 -60.0217 -60.0217 -30.6117 -30.6117 -29.9742 -29.9742 -28.8195 -28.8195 -28.8195 -28.8195 -26.6331 -26.6331 -26.6331 -26.6331 10.9850 10.9850 13.7375 13.7375 13.7375 13.7375 16.3767 16.3767 16.3767 16.3767 16.5655 16.5655 18.5466 18.5466 18.5466 18.5466 19.5825 19.5825 19.5825 19.5825 19.7380 19.7380 27.1278 27.1278 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 0.3454 0.3454 0.3454 0.3454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 2317 PWs) bands (ev): -60.3024 -60.3024 -60.0232 -60.0232 -30.6098 -30.6098 -29.9818 -29.9818 -28.8224 -28.8224 -28.8168 -28.8168 -26.6466 -26.6466 -26.6341 -26.6341 11.2852 11.2852 13.8723 13.8723 13.9160 13.9160 16.3501 16.3501 16.4124 16.4124 16.6027 16.6027 18.3700 18.3700 18.6120 18.6120 19.2551 19.2551 19.3318 19.3318 19.5406 19.5406 26.0626 26.0626 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 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2284 PWs) bands (ev): -60.2889 -60.2889 -60.0268 -60.0268 -30.6049 -30.6049 -30.0006 -30.0006 -28.8291 -28.8291 -28.8104 -28.8104 -26.6789 -26.6789 -26.6365 -26.6365 12.1200 12.1200 14.2518 14.2518 14.3649 14.3649 16.2937 16.2937 16.4081 16.4081 16.8326 16.8326 17.8923 17.8923 18.5840 18.5840 18.6741 18.6741 18.8085 18.8085 19.1927 19.1927 23.5522 23.5522 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 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 2308 PWs) bands (ev): -60.2861 -60.2861 -60.0311 -60.0311 -30.6000 -30.6000 -30.0201 -30.0201 -28.8360 -28.8360 -28.8043 -28.8043 -26.7111 -26.7111 -26.6390 -26.6390 13.2365 13.2365 14.7666 14.7666 14.7936 14.7936 16.2463 16.2463 16.3877 16.3877 17.1507 17.1507 17.2840 17.2840 17.9727 17.9727 18.0491 18.0491 18.7322 18.7322 19.0977 19.0977 21.2294 21.2294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2272 PWs) bands (ev): -60.2748 -60.2748 -60.0329 -60.0329 -30.5977 -30.5977 -30.0282 -30.0282 -28.8386 -28.8386 -28.8015 -28.8015 -26.7243 -26.7243 -26.6399 -26.6399 13.9106 13.9106 14.8920 14.8920 15.0828 15.0828 16.2331 16.2331 16.3980 16.3980 16.8713 16.8713 17.4610 17.4610 17.7705 17.7705 17.8371 17.8371 18.4973 18.4973 19.6783 19.6783 19.7838 19.7838 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 0.9520 0.9520 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 2307 PWs) bands (ev): -60.2980 -60.2980 -60.0242 -60.0242 -30.6090 -30.6090 -29.9889 -29.9889 -28.8237 -28.8237 -28.8163 -28.8163 -26.6538 -26.6538 -26.6398 -26.6398 11.5737 11.5737 14.0091 14.0091 14.0841 14.0841 16.2183 16.2183 16.3543 16.3543 16.7854 16.7854 18.3697 18.3697 18.5665 18.5665 18.7884 18.7884 19.0047 19.0047 19.6969 19.6969 26.3665 26.3665 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 0.1094 0.1094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 2293 PWs) bands (ev): -60.2890 -60.2890 -60.0272 -60.0272 -30.6068 -30.6068 -30.0063 -30.0063 -28.8296 -28.8296 -28.8121 -28.8121 -26.6816 -26.6816 -26.6432 -26.6432 12.3628 12.3628 14.3307 14.3307 14.5432 14.5432 16.0841 16.0841 16.2421 16.2421 16.9863 16.9863 18.0472 18.0472 18.2282 18.2282 18.3953 18.3953 18.7379 18.7379 19.5795 19.5795 23.9862 23.9862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 2299 PWs) bands (ev): -60.2834 -60.2834 -60.0305 -60.0305 -30.6046 -30.6046 -30.0241 -30.0241 -28.8360 -28.8360 -28.8076 -28.8076 -26.7110 -26.7110 -26.6449 -26.6449 13.3915 13.3915 14.6519 14.6519 14.9864 14.9864 16.0376 16.0376 16.2417 16.2417 16.8513 16.8513 17.5995 17.5995 17.9918 17.9918 18.2159 18.2159 19.0447 19.0447 19.1759 19.1759 21.5240 21.5240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 2314 PWs) bands (ev): -60.2835 -60.2835 -60.0319 -60.0319 -30.6037 -30.6037 -30.0317 -30.0317 -28.8387 -28.8387 -28.8057 -28.8057 -26.7232 -26.7232 -26.6455 -26.6455 14.0516 14.0516 14.5892 14.5892 15.1862 15.1862 16.0601 16.0601 16.3243 16.3243 16.6699 16.6699 17.4183 17.4183 17.8738 17.8738 18.5574 18.5574 18.7490 18.7490 19.7612 19.7612 19.8168 19.8168 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 0.1932 0.1932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2286 PWs) bands (ev): -60.2831 -60.2831 -60.0280 -60.0280 -30.6113 -30.6113 -30.0200 -30.0200 -28.8322 -28.8322 -28.8144 -28.8144 -26.6944 -26.6944 -26.6528 -26.6528 12.9667 12.9667 14.4032 14.4032 15.0994 15.0994 15.7797 15.7797 16.1686 16.1686 16.6958 16.6958 18.0559 18.0559 18.2588 18.2588 18.3266 18.3266 18.6462 18.6462 19.8318 19.8318 24.1035 24.1035 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 2287 PWs) bands (ev): -60.2786 -60.2786 -60.0289 -60.0289 -30.6159 -30.6159 -30.0339 -30.0339 -28.8366 -28.8366 -28.8147 -28.8147 -26.7140 -26.7140 -26.6555 -26.6555 13.5955 13.5955 14.3151 14.3151 15.6110 15.6110 15.6886 15.6886 16.1552 16.1552 16.6164 16.6164 17.9556 17.9556 18.2032 18.2032 18.7978 18.7978 18.9199 18.9199 19.7277 19.7277 21.9987 21.9987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2300 PWs) bands (ev): -60.2794 -60.2794 -60.0293 -60.0293 -30.6179 -30.6179 -30.0398 -30.0398 -28.8388 -28.8388 -28.8145 -28.8145 -26.7230 -26.7230 -26.6557 -26.6557 13.9714 13.9714 14.1031 14.1031 15.6236 15.6236 15.8156 15.8156 15.9822 15.9822 16.9685 16.9685 18.0674 18.0674 18.1228 18.1228 19.3153 19.3153 19.3457 19.3457 19.9103 19.9103 19.9504 19.9504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 2304 PWs) bands (ev): -60.2799 -60.2799 -60.0274 -60.0274 -30.6274 -30.6274 -30.0440 -30.0440 -28.8390 -28.8390 -28.8202 -28.8202 -26.7229 -26.7229 -26.6601 -26.6601 13.5573 13.5573 14.0506 14.0506 15.3414 15.3414 15.6079 15.6079 16.7194 16.7194 17.5161 17.5161 18.2049 18.2049 18.4714 18.4714 18.7446 18.7446 19.4119 19.4119 19.9559 19.9559 21.5108 21.5108 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 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 2290 PWs) bands (ev): -60.2759 -60.2759 -60.0268 -60.0268 -30.6322 -30.6322 -30.0481 -30.0481 -28.8405 -28.8405 -28.8216 -28.8216 -26.7280 -26.7280 -26.6604 -26.6604 13.4884 13.4884 13.9784 13.9784 15.2811 15.2811 15.3822 15.3822 17.2494 17.2494 18.0469 18.0469 18.2600 18.2600 18.5187 18.5187 19.7553 19.7553 19.8161 19.8161 19.8538 19.8538 19.9145 19.9145 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 0.8048 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2296 PWs) bands (ev): -60.2765 -60.2765 -60.0257 -60.0257 -30.6382 -30.6382 -30.0516 -30.0516 -28.8420 -28.8420 -28.8237 -28.8237 -26.7317 -26.7317 -26.6608 -26.6608 13.3123 13.3123 13.9107 13.9107 15.1423 15.1423 15.2223 15.2223 18.2892 18.2892 18.3187 18.3187 18.6457 18.6457 19.0255 19.0255 19.2465 19.2465 19.4337 19.4337 19.9994 19.9994 20.0399 20.0399 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 2310 PWs) bands (ev): -60.2963 -60.2963 -60.0252 -60.0252 -30.6089 -30.6089 -29.9955 -29.9955 -28.8253 -28.8253 -28.8161 -28.8161 -26.6576 -26.6576 -26.6480 -26.6480 11.8539 11.8539 14.1909 14.1909 14.1995 14.1995 16.1363 16.1363 16.1984 16.1984 16.9130 16.9130 18.2651 18.2651 18.4363 18.4363 18.4782 18.4782 19.3363 19.3363 19.3948 19.3948 26.8875 26.8875 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 0.9994 0.9994 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 2300 PWs) bands (ev): -60.2888 -60.2888 -60.0274 -60.0274 -30.6089 -30.6089 -30.0114 -30.0114 -28.8306 -28.8306 -28.8137 -28.8137 -26.6828 -26.6828 -26.6514 -26.6514 12.6117 12.6117 14.5015 14.5015 14.6338 14.6338 15.9826 15.9826 16.0191 16.0191 16.7847 16.7847 18.1259 18.1259 18.1943 18.1943 18.6754 18.6754 18.7086 18.7086 19.4317 19.4317 24.4569 24.4569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 2292 PWs) bands (ev): -60.2810 -60.2810 -60.0297 -60.0297 -30.6088 -30.6088 -30.0276 -30.0276 -28.8364 -28.8364 -28.8107 -28.8107 -26.7107 -26.7107 -26.6519 -26.6519 13.5749 13.5749 14.8107 14.8107 14.9245 14.9245 15.7934 15.7934 16.1538 16.1538 16.5515 16.5515 17.8258 17.8258 18.1582 18.1582 18.5283 18.5283 19.0312 19.0312 19.2080 19.2080 21.9328 21.9328 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 0.6694 0.6694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 2300 PWs) bands (ev): -60.2800 -60.2800 -60.0308 -60.0308 -30.6087 -30.6087 -30.0345 -30.0345 -28.8389 -28.8389 -28.8094 -28.8094 -26.7223 -26.7223 -26.6521 -26.6521 14.2688 14.2688 14.4998 14.4998 15.1860 15.1860 15.6364 15.6364 16.3524 16.3524 16.6030 16.6030 17.6533 17.6533 17.9507 17.9507 18.7093 18.7093 18.9521 18.9521 20.0359 20.0359 20.0626 20.0626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 2295 PWs) bands (ev): -60.2839 -60.2839 -60.0277 -60.0277 -30.6138 -30.6138 -30.0238 -30.0238 -28.8338 -28.8338 -28.8163 -28.8163 -26.6934 -26.6934 -26.6633 -26.6633 13.2245 13.2245 14.6251 14.6251 15.1256 15.1256 15.7001 15.7001 15.8903 15.8903 16.2680 16.2680 18.3387 18.3387 18.4545 18.4545 18.5916 18.5916 18.7037 18.7037 19.4811 19.4811 24.7481 24.7481 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 0.9978 0.9978 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 2301 PWs) bands (ev): -60.2809 -60.2809 -60.0281 -60.0281 -30.6190 -30.6190 -30.0363 -30.0363 -28.8380 -28.8380 -28.8176 -28.8176 -26.7136 -26.7136 -26.6653 -26.6653 13.8165 13.8165 14.5482 14.5482 15.4151 15.4151 15.6182 15.6182 15.8723 15.8723 16.4607 16.4607 18.1743 18.1743 18.2396 18.2396 18.7723 18.7723 19.3789 19.3789 19.4440 19.4440 22.6314 22.6314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 2286 PWs) bands (ev): -60.2760 -60.2760 -60.0283 -60.0283 -30.6210 -30.6210 -30.0415 -30.0415 -28.8398 -28.8398 -28.8179 -28.8179 -26.7229 -26.7229 -26.6649 -26.6649 14.0734 14.0734 14.4185 14.4185 15.3732 15.3732 15.6247 15.6247 15.9097 15.9097 16.9473 16.9473 18.1317 18.1317 18.1961 18.1961 18.9025 18.9025 19.1737 19.1737 20.6253 20.6253 20.6909 20.6909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 2310 PWs) bands (ev): -60.2808 -60.2808 -60.0264 -60.0264 -30.6293 -30.6293 -30.0451 -30.0451 -28.8405 -28.8405 -28.8234 -28.8234 -26.7234 -26.7234 -26.6715 -26.6715 13.7369 13.7369 14.3418 14.3418 15.2411 15.2411 15.4309 15.4309 16.6408 16.6408 17.0850 17.0850 18.2329 18.2329 18.5110 18.5110 18.7186 18.7186 19.4284 19.4284 20.1953 20.1953 22.4549 22.4549 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 0.8787 0.8787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 2300 PWs) bands (ev): -60.2778 -60.2778 -60.0258 -60.0258 -30.6336 -30.6336 -30.0488 -30.0488 -28.8418 -28.8418 -28.8253 -28.8253 -26.7293 -26.7293 -26.6721 -26.6721 13.6455 13.6455 14.2834 14.2834 15.1670 15.1670 15.2816 15.2816 17.0650 17.0650 17.7015 17.7015 18.2925 18.2925 18.5608 18.5608 18.8850 18.8850 19.1815 19.1815 21.1514 21.1514 21.2363 21.2363 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 0.1575 0.1575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 2324 PWs) bands (ev): -60.2822 -60.2822 -60.0247 -60.0247 -30.6389 -30.6389 -30.0519 -30.0519 -28.8434 -28.8434 -28.8277 -28.8277 -26.7338 -26.7338 -26.6733 -26.6733 13.4817 13.4817 14.2098 14.2098 15.0560 15.0560 15.1348 15.1348 18.1847 18.1847 18.2631 18.2631 18.3474 18.3474 18.3596 18.3596 18.7000 18.7000 19.0048 19.0048 21.3289 21.3289 21.4496 21.4496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2292 PWs) bands (ev): -60.2804 -60.2804 -60.0269 -60.0269 -30.6200 -30.6200 -30.0328 -30.0328 -28.8375 -28.8375 -28.8203 -28.8203 -26.6931 -26.6931 -26.6858 -26.6858 13.8307 13.8307 15.0717 15.0717 15.2251 15.2251 15.4785 15.4785 15.6254 15.6254 15.7115 15.7115 18.4940 18.4940 18.5561 18.5561 18.8860 18.8860 18.9213 18.9213 19.4855 19.4855 26.1642 26.1642 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 0.9619 0.9619 0.2091 0.2091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 2313 PWs) bands (ev): -60.2817 -60.2817 -60.0261 -60.0261 -30.6264 -30.6264 -30.0421 -30.0421 -28.8410 -28.8410 -28.8245 -28.8245 -26.7145 -26.7145 -26.6867 -26.6867 14.1855 14.1855 15.0443 15.0443 15.1882 15.1882 15.3621 15.3621 15.5784 15.5784 16.3358 16.3358 18.3586 18.3586 18.5383 18.5383 18.6800 18.6800 19.0505 19.0505 20.4204 20.4204 23.7801 23.7801 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 0.4931 0.4931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2314 PWs) bands (ev): -60.2807 -60.2807 -60.0258 -60.0258 -30.6291 -30.6291 -30.0460 -30.0460 -28.8424 -28.8424 -28.8262 -28.8262 -26.7246 -26.7246 -26.6857 -26.6857 14.1800 14.1800 14.9974 14.9974 15.0653 15.0653 15.5007 15.5007 15.6263 15.6263 16.8874 16.8874 18.2585 18.2585 18.4566 18.4566 18.6593 18.6593 19.0694 19.0694 21.7338 21.7338 21.7763 21.7763 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 0.9975 0.9975 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 2299 PWs) bands (ev): -60.2773 -60.2773 -60.0241 -60.0241 -30.6339 -30.6339 -30.0480 -30.0480 -28.8437 -28.8437 -28.8311 -28.8311 -26.7245 -26.7245 -26.6986 -26.6986 14.1332 14.1332 14.9519 14.9519 15.0700 15.0700 15.2098 15.2098 16.4175 16.4175 16.5069 16.5069 18.3874 18.3874 18.5788 18.5788 18.7508 18.7508 19.0253 19.0253 21.4981 21.4981 24.1665 24.1665 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 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 2316 PWs) bands (ev): -60.2802 -60.2802 -60.0233 -60.0233 -30.6372 -30.6372 -30.0506 -30.0506 -28.8449 -28.8449 -28.8339 -28.8339 -26.7324 -26.7324 -26.7000 -26.7000 14.0245 14.0245 14.8698 14.8698 14.9868 14.9868 15.2056 15.2056 16.5835 16.5835 17.0913 17.0913 18.3668 18.3668 18.5009 18.5009 18.7581 18.7581 19.0427 19.0427 22.7174 22.7174 22.8237 22.8237 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 0.9384 0.9384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2300 PWs) bands (ev): -60.2766 -60.2766 -60.0222 -60.0222 -30.6405 -30.6405 -30.0525 -30.0525 -28.8459 -28.8459 -28.8368 -28.8368 -26.7383 -26.7383 -26.7030 -26.7030 13.9156 13.9156 14.8205 14.8205 14.9436 14.9436 15.0659 15.0659 17.2386 17.2386 17.3201 17.3201 18.3369 18.3369 18.4111 18.4111 18.8445 18.8445 19.0483 19.0483 23.2322 23.2322 23.3799 23.3799 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 2314 PWs) bands (ev): -60.2794 -60.2794 -60.0217 -60.0217 -30.6388 -30.6388 -30.0512 -30.0512 -28.8466 -28.8466 -28.8389 -28.8389 -26.7268 -26.7268 -26.7246 -26.7246 14.3745 14.3745 14.7373 14.7373 14.8429 14.8429 16.1493 16.1493 16.2438 16.2438 16.2609 16.2609 18.4365 18.4365 18.4633 18.4633 18.9365 18.9365 18.9396 18.9396 22.8213 22.8213 26.0749 26.0752 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 0.9994 0.9994 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 2320 PWs) bands (ev): -60.2802 -60.2802 -60.0208 -60.0208 -30.6409 -30.6409 -30.0526 -30.0526 -28.8475 -28.8475 -28.8423 -28.8423 -26.7370 -26.7370 -26.7261 -26.7261 14.3468 14.3468 14.6741 14.6741 14.8080 14.8080 16.1464 16.1464 16.1799 16.1799 16.7651 16.7651 18.3999 18.3999 18.4260 18.4260 18.9199 18.9199 19.0270 19.0270 24.2177 24.2177 24.4005 24.4005 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 2308 PWs) bands (ev): -60.2775 -60.2775 -60.0197 -60.0197 -30.6425 -30.6425 -30.0534 -30.0534 -28.8483 -28.8483 -28.8457 -28.8457 -26.7429 -26.7429 -26.7327 -26.7327 14.3822 14.3822 14.6429 14.6429 14.7491 14.7491 16.0198 16.0198 16.6667 16.6667 16.7321 16.7321 18.3658 18.3658 18.4166 18.4166 18.9722 18.9722 19.0557 19.0557 25.2879 25.2879 25.4655 25.4655 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -60.2798 -60.2798 -60.0187 -60.0187 -30.6434 -30.6434 -30.0538 -30.0538 -28.8493 -28.8493 -28.8493 -28.8493 -26.7450 -26.7450 -26.7450 -26.7450 14.5583 14.5583 14.5583 14.5583 14.6988 14.6988 16.4381 16.4381 16.5311 16.5311 16.5311 16.5311 18.3780 18.3780 18.3780 18.3780 19.0528 19.0528 19.0528 19.0528 26.8393 26.8394 27.1535 27.1535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.5379 ev ! total energy = -431.26121721 Ry Harris-Foulkes estimate = -431.26121721 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.97597702 Ry hartree contribution = 90.56393728 Ry xc contribution = -52.22218340 Ry ewald contribution = -324.62664289 Ry smearing contrib. (-TS) = -0.00035118 Ry convergence has been achieved in 14 iterations Writing output data file MnRh.save init_run : 0.48s CPU 0.54s WALL ( 1 calls) electrons : 18.88s CPU 19.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.42s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.86s CPU 16.39s WALL ( 14 calls) sum_band : 2.62s CPU 2.71s WALL ( 14 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.01s CPU 0.01s WALL ( 15 calls) newd : 0.36s CPU 0.37s WALL ( 15 calls) mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 1015 calls) cegterg : 15.18s CPU 15.55s WALL ( 490 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.50s WALL ( 490 calls) addusdens : 0.11s CPU 0.11s WALL ( 14 calls) Called by *egterg: h_psi : 9.09s CPU 9.56s WALL ( 1492 calls) s_psi : 0.26s CPU 0.28s WALL ( 1492 calls) g_psi : 0.04s CPU 0.02s WALL ( 967 calls) cdiaghg : 4.89s CPU 4.75s WALL ( 1457 calls) cegterg:over : 0.38s CPU 0.42s WALL ( 967 calls) cegterg:upda : 0.24s CPU 0.27s WALL ( 967 calls) cegterg:last : 0.19s CPU 0.17s WALL ( 490 calls) cdiaghg:chol : 0.27s CPU 0.26s WALL ( 1457 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 1457 calls) cdiaghg:para : 0.25s CPU 0.31s WALL ( 2914 calls) Called by h_psi: h_psi:vloc : 7.98s CPU 8.47s WALL ( 1492 calls) h_psi:vnl : 1.09s CPU 1.07s WALL ( 1492 calls) add_vuspsi : 0.56s CPU 0.58s WALL ( 1492 calls) General routines calbec : 0.69s CPU 0.67s WALL ( 1982 calls) fft : 0.05s CPU 0.04s WALL ( 449 calls) ffts : 0.01s CPU 0.01s WALL ( 116 calls) fftw : 9.29s CPU 9.81s WALL ( 224300 calls) interpolate : 0.02s CPU 0.02s WALL ( 116 calls) Parallel routines fft_scatter : 4.76s CPU 5.01s WALL ( 224865 calls) PWSCF : 21.33s CPU 23.04s WALL This run was terminated on: 20:48:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=