Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:23:31 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 Pd.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 68 40 11 2538 1135 177 Max 69 41 12 2541 1150 180 Sum 2449 1449 421 91383 41155 6451 bravais-lattice index = 14 lattice parameter (alat) = 7.5192 a.u. unit-cell volume = 425.1266 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 7.519220 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Mn 15.00 54.93800 Mn( 1.00) Pd 18.00 106.42000 Pd( 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 91383 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 41155 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 304, 82) NL pseudopotentials 0.35 Mb ( 152, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2540) G-vector shells 0.00 Mb ( 505) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 304, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 150, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 67.99805, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.5 secs total energy = -892.29085877 Ry Harris-Foulkes estimate = -895.10746517 Ry estimated scf accuracy < 3.34775521 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 3.6 total cpu time spent up to now is 13.1 secs total energy = -888.28366329 Ry Harris-Foulkes estimate = -904.43507655 Ry estimated scf accuracy < 80.02188545 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 3.5 total cpu time spent up to now is 18.2 secs total energy = -894.26942303 Ry Harris-Foulkes estimate = -894.92006231 Ry estimated scf accuracy < 2.17169013 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 2.3 total cpu time spent up to now is 21.7 secs total energy = -894.46640266 Ry Harris-Foulkes estimate = -894.51885077 Ry estimated scf accuracy < 0.33148340 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 1.8 total cpu time spent up to now is 24.9 secs total energy = -894.47479812 Ry Harris-Foulkes estimate = -894.48526478 Ry estimated scf accuracy < 0.05608682 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28.6 secs total energy = -894.47861840 Ry Harris-Foulkes estimate = -894.47979777 Ry estimated scf accuracy < 0.00351816 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 3.4 total cpu time spent up to now is 32.7 secs total energy = -894.47925844 Ry Harris-Foulkes estimate = -894.47954571 Ry estimated scf accuracy < 0.00110151 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 36.0 secs total energy = -894.47942929 Ry Harris-Foulkes estimate = -894.47945435 Ry estimated scf accuracy < 0.00020570 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 1.4 total cpu time spent up to now is 39.1 secs total energy = -894.47943006 Ry Harris-Foulkes estimate = -894.47943928 Ry estimated scf accuracy < 0.00004019 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 2.3 total cpu time spent up to now is 42.5 secs total energy = -894.47943541 Ry Harris-Foulkes estimate = -894.47943657 Ry estimated scf accuracy < 0.00000479 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-09, avg # of iterations = 2.5 total cpu time spent up to now is 46.0 secs total energy = -894.47943612 Ry Harris-Foulkes estimate = -894.47943622 Ry estimated scf accuracy < 0.00000055 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 49.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev): -68.4437 -68.4437 -62.8967 -62.8967 -62.8778 -62.8778 -62.8778 -62.8778 -37.2419 -37.2419 -32.7874 -32.7874 -32.7874 -32.7874 -32.6714 -32.6714 -32.6714 -32.6714 -32.5889 -32.5889 -31.5980 -31.5980 -31.4859 -31.4859 -31.4859 -31.4859 -31.3373 -31.3373 -31.3321 -31.3321 -31.3321 -31.3321 -0.5538 -0.5538 10.1431 10.1431 11.6420 11.6420 11.6420 11.6420 11.6568 11.6568 11.7536 11.7536 11.7536 11.7536 12.2526 12.2526 12.2526 12.2526 12.3559 12.3559 14.3189 14.3189 14.3189 14.3189 14.4349 14.4349 15.5880 15.5880 15.5880 15.5880 16.1059 16.1059 16.1059 16.1059 16.6225 16.6225 16.6225 16.6225 16.7024 16.7024 16.8236 16.8236 16.8502 16.8502 16.8683 16.8683 16.8683 16.8683 18.9236 18.9236 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 0.0033 0.0033 0.0033 0.0033 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 0.1667 ( 5141 PWs) bands (ev): -68.4437 -68.4437 -62.9062 -62.9062 -62.8740 -62.8740 -62.8737 -62.8737 -37.2419 -37.2419 -32.7839 -32.7839 -32.7824 -32.7824 -32.6757 -32.6757 -32.6680 -32.6680 -32.5954 -32.5954 -31.5908 -31.5908 -31.4907 -31.4907 -31.4835 -31.4835 -31.3386 -31.3386 -31.3373 -31.3373 -31.3344 -31.3344 -0.4486 -0.4486 10.1447 10.1447 11.1876 11.1876 11.3402 11.3402 11.3414 11.3414 11.8824 11.8824 11.9715 11.9715 12.3785 12.3785 12.6121 12.6121 12.6938 12.6938 14.2082 14.2082 14.3785 14.3785 14.4639 14.4639 15.5031 15.5031 15.6270 15.6270 16.0402 16.0402 16.0917 16.0917 16.3056 16.3056 16.3428 16.3428 16.6426 16.6426 16.7324 16.7324 16.8133 16.8133 16.8554 16.8554 16.8727 16.8727 19.1081 19.1081 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 0.2932 0.2932 0.0094 0.0094 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 0.3333 ( 5146 PWs) bands (ev): -68.4436 -68.4436 -62.9055 -62.9055 -62.8793 -62.8793 -62.8707 -62.8707 -37.2418 -37.2418 -32.7769 -32.7769 -32.7709 -32.7709 -32.6861 -32.6861 -32.6580 -32.6580 -32.6115 -32.6115 -31.5729 -31.5729 -31.5040 -31.5040 -31.4786 -31.4786 -31.3473 -31.3473 -31.3431 -31.3431 -31.3370 -31.3370 -0.2233 -0.2233 9.4762 9.4762 10.9962 10.9962 10.9986 10.9986 11.4902 11.4902 12.1600 12.1600 12.3325 12.3325 12.6263 12.6263 13.1576 13.1576 13.2712 13.2712 13.9122 13.9122 14.3874 14.3874 14.4603 14.4603 14.9802 14.9802 15.6105 15.6105 15.7699 15.7699 15.8336 15.8336 15.8640 15.8640 15.9013 15.9013 16.4206 16.4206 16.6377 16.6377 16.6687 16.6687 16.7152 16.7152 16.9050 16.9050 19.0579 19.0579 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 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 5110 PWs) bands (ev): -68.4436 -68.4436 -62.9020 -62.9020 -62.8816 -62.8816 -62.8612 -62.8612 -37.2416 -37.2416 -32.7734 -32.7734 -32.7638 -32.7638 -32.6923 -32.6923 -32.6478 -32.6478 -32.6248 -32.6248 -31.5597 -31.5597 -31.5146 -31.5146 -31.4758 -31.4758 -31.3524 -31.3524 -31.3458 -31.3458 -31.3378 -31.3378 -0.1021 -0.1021 9.0596 9.0596 10.8691 10.8691 10.8727 10.8727 11.9196 11.9196 12.3163 12.3163 12.7158 12.7158 12.8034 12.8034 13.4965 13.4965 13.7133 13.7133 13.7317 13.7317 14.1913 14.1913 14.1944 14.1944 14.2828 14.2828 15.3366 15.3366 15.7355 15.7355 15.7653 15.7653 15.8058 15.8058 15.9744 15.9744 16.1855 16.1855 16.5885 16.5885 16.6138 16.6138 16.6647 16.6647 16.9300 16.9300 18.9440 18.9440 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 1.0000 1.0000 0.9812 0.9812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 5135 PWs) bands (ev): -68.4436 -68.4436 -62.9043 -62.9043 -62.8761 -62.8761 -62.8716 -62.8716 -37.2418 -37.2418 -32.7844 -32.7844 -32.7761 -32.7761 -32.6788 -32.6788 -32.6649 -32.6649 -32.6009 -32.6009 -31.5844 -31.5844 -31.4930 -31.4930 -31.4836 -31.4836 -31.3475 -31.3475 -31.3388 -31.3388 -31.3306 -31.3306 -0.3433 -0.3433 10.1601 10.1601 10.7497 10.7497 11.1739 11.1739 11.2394 11.2394 12.0289 12.0289 12.1097 12.1097 12.4384 12.4384 12.7962 12.7962 12.9003 12.9003 14.1512 14.1512 14.4375 14.4375 14.5322 14.5322 15.4563 15.4563 15.5639 15.5639 15.7543 15.7543 15.8978 15.8978 16.1500 16.1500 16.4359 16.4359 16.5343 16.5343 16.6069 16.6069 16.7275 16.7275 16.9508 16.9508 17.0685 17.0685 19.2617 19.2617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 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 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 5143 PWs) bands (ev): -68.4436 -68.4436 -62.9015 -62.9015 -62.8812 -62.8812 -62.8715 -62.8715 -37.2419 -37.2419 -32.7803 -32.7803 -32.7681 -32.7681 -32.6846 -32.6846 -32.6565 -32.6565 -32.6151 -32.6151 -31.5684 -31.5684 -31.5044 -31.5044 -31.4801 -31.4801 -31.3587 -31.3587 -31.3425 -31.3425 -31.3293 -31.3293 -0.1177 -0.1177 9.4917 9.4917 10.4524 10.4524 10.9130 10.9130 11.6016 11.6016 12.2821 12.2821 12.4578 12.4578 12.6605 12.6605 13.1279 13.1279 13.2770 13.2770 14.0432 14.0432 14.2782 14.2782 14.5870 14.5870 14.9433 14.9433 15.3985 15.3985 15.4606 15.4606 15.7604 15.7604 15.8847 15.8847 16.2382 16.2382 16.4326 16.4326 16.4899 16.4899 16.5462 16.5462 16.9876 16.9876 17.0731 17.0731 19.6309 19.6310 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 5124 PWs) bands (ev): -68.4436 -68.4436 -62.8970 -62.8970 -62.8828 -62.8828 -62.8686 -62.8686 -37.2418 -37.2418 -32.7773 -32.7773 -32.7648 -32.7648 -32.6875 -32.6875 -32.6481 -32.6481 -32.6265 -32.6265 -31.5568 -31.5568 -31.5140 -31.5140 -31.4777 -31.4777 -31.3636 -31.3636 -31.3444 -31.3444 -31.3292 -31.3292 0.0038 0.0038 9.0686 9.0686 10.3810 10.3810 10.8065 10.8065 12.0416 12.0416 12.4415 12.4415 12.6948 12.6948 12.8457 12.8457 13.1949 13.1949 13.5449 13.5449 13.9155 13.9155 14.2293 14.2293 14.3273 14.3273 14.4838 14.4838 15.2008 15.2008 15.5255 15.5255 15.7111 15.7111 15.8780 15.8780 16.2173 16.2173 16.2830 16.2830 16.4333 16.4333 16.4794 16.4794 16.9429 16.9429 17.0048 17.0048 19.4017 19.4017 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 5141 PWs) bands (ev): -68.4436 -68.4436 -62.8960 -62.8960 -62.8787 -62.8787 -62.8784 -62.8784 -37.2420 -37.2420 -32.7844 -32.7844 -32.7651 -32.7651 -32.6820 -32.6820 -32.6517 -32.6517 -32.6240 -32.6240 -31.5576 -31.5576 -31.5083 -31.5083 -31.4818 -31.4818 -31.3700 -31.3700 -31.3455 -31.3455 -31.3213 -31.3213 0.1087 0.1087 9.4484 9.4484 9.5487 9.5487 10.7541 10.7541 11.9746 11.9746 12.4708 12.4708 12.7784 12.7784 12.8439 12.8439 13.0886 13.0886 13.2791 13.2791 14.0271 14.0271 14.2201 14.2201 14.8193 14.8193 14.9404 14.9404 15.0532 15.0532 15.1483 15.1483 15.5333 15.5333 16.0540 16.0540 16.2174 16.2174 16.2493 16.2493 16.2865 16.2865 16.7212 16.7212 17.0628 17.0628 17.3885 17.3885 18.9305 18.9305 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 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 5146 PWs) bands (ev): -68.4435 -68.4435 -62.8921 -62.8921 -62.8848 -62.8848 -62.8774 -62.8774 -37.2421 -37.2421 -32.7861 -32.7861 -32.7640 -32.7640 -32.6807 -32.6807 -32.6472 -32.6472 -32.6305 -32.6305 -31.5504 -31.5504 -31.5126 -31.5126 -31.4820 -31.4820 -31.3743 -31.3743 -31.3472 -31.3472 -31.3186 -31.3186 0.2308 0.2308 9.0698 9.0698 9.4817 9.4817 10.6788 10.6788 12.3512 12.3512 12.5267 12.5267 12.7866 12.7866 13.0046 13.0046 13.0348 13.0348 13.6482 13.6482 13.7382 13.7382 14.3450 14.3450 14.4456 14.4456 14.9488 14.9488 14.9996 14.9996 15.1226 15.1226 15.5213 15.5213 15.8402 15.8402 16.1167 16.1167 16.1985 16.1985 16.4590 16.4590 16.8412 16.8412 17.0898 17.0898 17.2744 17.2744 18.6632 18.6632 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 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 5216 PWs) bands (ev): -68.4435 -68.4435 -62.8913 -62.8913 -62.8913 -62.8913 -62.8913 -62.8913 -37.2424 -37.2424 -32.7903 -32.7903 -32.7633 -32.7633 -32.6787 -32.6787 -32.6454 -32.6454 -32.6334 -32.6334 -31.5473 -31.5473 -31.5118 -31.5118 -31.4848 -31.4848 -31.3783 -31.3783 -31.3489 -31.3489 -31.3148 -31.3148 0.3533 0.3533 9.0573 9.0573 9.0639 9.0639 10.6149 10.6149 12.4566 12.4566 12.5180 12.5180 12.8598 12.8598 12.9726 12.9726 13.4105 13.4105 13.8451 13.8451 13.8692 13.8692 13.8854 13.8854 14.4205 14.4205 14.8665 14.8665 14.9264 14.9264 15.3528 15.3528 15.3655 15.3655 15.6707 15.6707 15.8548 15.8548 16.0727 16.0727 16.5673 16.5673 17.1061 17.1061 17.3326 17.3326 17.4087 17.4087 17.8096 17.8096 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 1.0000 1.0000 1.0000 1.0000 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5125 PWs) bands (ev): -68.4436 -68.4436 -62.9030 -62.9030 -62.8730 -62.8730 -62.8730 -62.8730 -37.2419 -37.2419 -32.7855 -32.7855 -32.7717 -32.7717 -32.6829 -32.6829 -32.6597 -32.6597 -32.6057 -32.6057 -31.5789 -31.5789 -31.4946 -31.4946 -31.4839 -31.4839 -31.3576 -31.3576 -31.3342 -31.3342 -31.3302 -31.3302 -0.2375 -0.2375 10.1897 10.1897 10.5764 10.5764 10.5951 10.5951 11.3766 11.3766 12.1966 12.1966 12.2155 12.2155 12.6510 12.6510 12.6956 12.6956 13.1072 13.1072 14.0879 14.0879 14.5178 14.5178 14.5915 14.5915 15.4298 15.4298 15.4683 15.4683 15.6699 15.6699 15.7323 15.7323 15.7668 15.7668 16.2743 16.2743 16.5202 16.5202 16.5711 16.5711 16.8537 16.8537 17.2112 17.2112 17.2362 17.2362 19.3904 19.3904 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 5147 PWs) bands (ev): -68.4436 -68.4436 -62.9018 -62.9018 -62.8796 -62.8796 -62.8735 -62.8735 -37.2420 -37.2420 -32.7839 -32.7839 -32.7678 -32.7678 -32.6864 -32.6864 -32.6510 -32.6510 -32.6176 -32.6176 -31.5655 -31.5655 -31.5038 -31.5038 -31.4811 -31.4811 -31.3701 -31.3701 -31.3349 -31.3349 -31.3276 -31.3276 -0.0113 -0.0113 9.4761 9.4761 10.3296 10.3296 10.3946 10.3946 11.7460 11.7460 12.4067 12.4067 12.5383 12.5383 12.7962 12.7962 13.0579 13.0579 13.2928 13.2928 13.9600 13.9600 14.5006 14.5006 14.5376 14.5376 14.9014 14.9014 15.2577 15.2577 15.4902 15.4902 15.6944 15.6944 15.7788 15.7788 16.0022 16.0022 16.4370 16.4370 16.4868 16.4868 16.7324 16.7324 17.1401 17.1401 17.4364 17.4364 19.6329 19.6329 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 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 5152 PWs) bands (ev): -68.4436 -68.4436 -62.8974 -62.8974 -62.8854 -62.8854 -62.8735 -62.8735 -37.2420 -37.2420 -32.7814 -32.7814 -32.7680 -32.7680 -32.6868 -32.6868 -32.6445 -32.6445 -32.6266 -32.6266 -31.5563 -31.5563 -31.5115 -31.5115 -31.4790 -31.4790 -31.3752 -31.3752 -31.3359 -31.3359 -31.3267 -31.3267 0.1107 0.1107 9.0476 9.0476 10.2248 10.2248 10.3738 10.3738 12.1654 12.1654 12.5135 12.5135 12.6399 12.6399 12.9043 12.9043 13.2484 13.2484 13.5374 13.5374 13.7350 13.7350 14.3989 14.3989 14.4396 14.4396 14.5036 14.5036 15.2997 15.2997 15.3366 15.3366 15.6210 15.6210 15.8700 15.8700 16.1629 16.1629 16.3014 16.3014 16.4348 16.4348 16.6188 16.6188 16.8060 16.8060 17.5131 17.5131 19.7628 19.7628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.3333 ( 5119 PWs) bands (ev): -68.4435 -68.4435 -62.8948 -62.8948 -62.8771 -62.8771 -62.8747 -62.8747 -37.2422 -37.2422 -32.7882 -32.7882 -32.7705 -32.7705 -32.6869 -32.6869 -32.6421 -32.6421 -32.6229 -32.6229 -31.5590 -31.5590 -31.5042 -31.5042 -31.4821 -31.4821 -31.3830 -31.3830 -31.3329 -31.3329 -31.3203 -31.3203 0.2173 0.2173 9.4029 9.4029 9.4465 9.4465 10.2156 10.2156 12.0945 12.0945 12.5579 12.5579 12.7826 12.7826 12.9367 12.9367 13.1398 13.1398 13.2613 13.2613 13.9530 13.9530 14.5266 14.5266 14.7383 14.7383 14.8434 14.8434 15.0062 15.0062 15.4367 15.4367 15.5698 15.5698 15.7182 15.7182 16.0517 16.0517 16.3776 16.3776 16.5583 16.5583 16.6389 16.6389 17.4659 17.4659 17.6944 17.6944 19.1211 19.1211 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 1.0000 1.0000 0.1517 0.1517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 5136 PWs) bands (ev): -68.4435 -68.4435 -62.8905 -62.8905 -62.8838 -62.8838 -62.8771 -62.8771 -37.2424 -37.2424 -32.7896 -32.7896 -32.7729 -32.7729 -32.6862 -32.6862 -32.6376 -32.6376 -32.6264 -32.6264 -31.5553 -31.5553 -31.5057 -31.5057 -31.4821 -31.4821 -31.3880 -31.3880 -31.3331 -31.3331 -31.3172 -31.3172 0.3406 0.3406 9.0003 9.0003 9.3878 9.3878 10.1499 10.1499 12.4351 12.4351 12.5126 12.5126 12.7930 12.7930 12.9688 12.9688 13.1220 13.1220 13.5643 13.5643 14.0024 14.0024 14.4216 14.4216 14.6312 14.6312 14.7756 14.7756 15.0505 15.0505 15.3289 15.3289 15.5444 15.5444 15.7569 15.7569 16.1616 16.1616 16.3095 16.3095 16.4563 16.4563 16.7711 16.7711 17.1462 17.1462 17.8760 17.8760 18.7454 18.7454 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 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 = 0.1667-0.5000-0.5000 ( 5148 PWs) bands (ev): -68.4435 -68.4435 -62.8848 -62.8848 -62.8848 -62.8848 -62.8848 -62.8848 -37.2426 -37.2426 -32.7935 -32.7935 -32.7751 -32.7751 -32.6863 -32.6863 -32.6348 -32.6348 -32.6259 -32.6259 -31.5549 -31.5549 -31.5023 -31.5023 -31.4843 -31.4843 -31.3927 -31.3927 -31.3330 -31.3330 -31.3128 -31.3128 0.4650 0.4650 8.9701 8.9701 8.9766 8.9766 10.0729 10.0729 12.5128 12.5128 12.5878 12.5878 12.7752 12.7752 12.8584 12.8584 13.2939 13.2939 13.7746 13.7746 14.2320 14.2320 14.2861 14.2861 14.7501 14.7501 14.8343 14.8343 14.8859 14.8859 15.3227 15.3227 15.6219 15.6219 15.6225 15.6225 16.1731 16.1731 16.2223 16.2223 16.2615 16.2615 17.3251 17.3251 17.3997 17.3997 17.6982 17.6982 17.8931 17.8931 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5130 PWs) bands (ev): -68.4435 -68.4435 -62.8862 -62.8862 -62.8813 -62.8813 -62.8813 -62.8813 -37.2426 -37.2426 -32.7944 -32.7944 -32.7819 -32.7819 -32.6924 -32.6924 -32.6286 -32.6286 -32.6204 -32.6204 -31.5614 -31.5614 -31.4972 -31.4972 -31.4827 -31.4827 -31.3977 -31.3977 -31.3196 -31.3196 -31.3178 -31.3178 0.4508 0.4508 9.2571 9.2571 9.2658 9.2658 9.3493 9.3493 12.2918 12.2918 12.5956 12.5956 12.7978 12.7978 12.9304 12.9304 13.2368 13.2368 13.3329 13.3329 14.2888 14.2888 14.8023 14.8023 14.8291 14.8291 14.9037 14.9037 14.9132 14.9132 15.3207 15.3207 15.7685 15.7685 15.8789 15.8789 15.9022 15.9022 16.4885 16.4885 16.4972 16.4972 16.7925 16.7925 17.7938 17.7938 17.8077 17.8077 19.4828 19.4828 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 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5136 PWs) bands (ev): -68.4435 -68.4435 -62.8887 -62.8887 -62.8834 -62.8834 -62.8780 -62.8780 -37.2429 -37.2429 -32.7965 -32.7965 -32.7881 -32.7881 -32.6944 -32.6944 -32.6231 -32.6231 -32.6191 -32.6191 -31.5623 -31.5623 -31.4944 -31.4944 -31.4827 -31.4827 -31.4031 -31.4031 -31.3179 -31.3179 -31.3135 -31.3135 0.5775 0.5775 8.8701 8.8701 9.1781 9.1781 9.2770 9.2770 12.4810 12.4810 12.5061 12.5061 12.7290 12.7290 12.8439 12.8439 13.2745 13.2745 13.5473 13.5473 14.6597 14.6597 14.7812 14.7812 14.8465 14.8465 14.8908 14.8908 15.1435 15.1435 15.1791 15.1791 15.7492 15.7492 16.0303 16.0303 16.0421 16.0421 16.5674 16.5674 16.5890 16.5890 16.7251 16.7251 17.1286 17.1286 18.4339 18.4339 18.5297 18.5297 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 0.4622 0.4622 0.2651 0.2651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 5128 PWs) bands (ev): -68.4435 -68.4435 -62.8825 -62.8825 -62.8825 -62.8825 -62.8825 -62.8825 -37.2431 -37.2431 -32.8000 -32.8000 -32.7947 -32.7947 -32.6978 -32.6978 -32.6178 -32.6178 -32.6151 -32.6151 -31.5650 -31.5650 -31.4890 -31.4890 -31.4837 -31.4837 -31.4086 -31.4086 -31.3146 -31.3146 -31.3093 -31.3093 0.7065 0.7065 8.8057 8.8057 8.8119 8.8119 9.1518 9.1518 12.4855 12.4855 12.5141 12.5141 12.6886 12.6886 12.6889 12.6889 13.3890 13.3890 13.6152 13.6152 14.8514 14.8514 14.8824 14.8824 15.0223 15.0223 15.1487 15.1487 15.2127 15.2127 15.4275 15.4275 15.9788 15.9788 15.9822 15.9822 16.0169 16.0169 16.4661 16.4661 16.6371 16.6371 17.1734 17.1734 17.2418 17.2418 17.2437 17.2437 18.6284 18.6284 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 0.9744 0.9744 0.9672 0.9672 0.6981 0.6981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5040 PWs) bands (ev): -68.4435 -68.4435 -62.8737 -62.8737 -62.8737 -62.8737 -62.8737 -62.8737 -37.2432 -37.2432 -32.8030 -32.8030 -32.8030 -32.8030 -32.7025 -32.7025 -32.6105 -32.6105 -32.6105 -32.6105 -31.5687 -31.5687 -31.4834 -31.4834 -31.4834 -31.4834 -31.4140 -31.4140 -31.3074 -31.3074 -31.3074 -31.3074 0.8385 0.8385 8.7350 8.7350 8.7350 8.7350 8.7442 8.7442 12.4484 12.4484 12.4484 12.4484 12.6244 12.6244 12.6443 12.6443 13.5467 13.5467 13.5467 13.5467 14.9106 14.9106 14.9106 14.9106 14.9689 14.9689 16.0271 16.0271 16.0363 16.0363 16.0363 16.0363 16.0490 16.0490 16.1725 16.1725 16.1725 16.1725 16.6003 16.6003 16.6003 16.6003 16.7864 16.7864 16.8199 16.8199 16.8199 16.8199 18.9007 18.9007 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 0.5214 0.5214 0.3566 0.3566 0.3566 0.3566 0.1793 0.1793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0283 ev ! total energy = -894.47943618 Ry Harris-Foulkes estimate = -894.47943618 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -364.85265586 Ry hartree contribution = 216.08751459 Ry xc contribution = -104.29093120 Ry ewald contribution = -641.42288234 Ry smearing contrib. (-TS) = -0.00048137 Ry convergence has been achieved in 12 iterations Writing output data file Mn3PdN.save init_run : 1.31s CPU 1.42s WALL ( 1 calls) electrons : 45.64s CPU 46.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.62s CPU 39.24s WALL ( 12 calls) sum_band : 6.11s CPU 6.17s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.84s CPU 0.85s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 500 calls) cegterg : 37.06s CPU 37.62s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.35s WALL ( 240 calls) addusdens : 0.44s CPU 0.45s WALL ( 12 calls) Called by *egterg: h_psi : 24.62s CPU 25.00s WALL ( 882 calls) s_psi : 0.84s CPU 0.84s WALL ( 882 calls) g_psi : 0.04s CPU 0.05s WALL ( 622 calls) cdiaghg : 8.46s CPU 8.48s WALL ( 862 calls) cegterg:over : 1.46s CPU 1.43s WALL ( 622 calls) cegterg:upda : 0.96s CPU 1.03s WALL ( 622 calls) cegterg:last : 0.38s CPU 0.43s WALL ( 240 calls) cdiaghg:chol : 0.46s CPU 0.50s WALL ( 862 calls) cdiaghg:inve : 0.36s CPU 0.33s WALL ( 862 calls) cdiaghg:para : 0.64s CPU 0.60s WALL ( 1724 calls) Called by h_psi: h_psi:vloc : 21.33s CPU 21.71s WALL ( 882 calls) h_psi:vnl : 3.16s CPU 3.20s WALL ( 882 calls) add_vuspsi : 1.69s CPU 1.69s WALL ( 882 calls) General routines calbec : 2.09s CPU 2.07s WALL ( 1122 calls) fft : 0.10s CPU 0.12s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 24.00s CPU 24.41s WALL ( 235556 calls) interpolate : 0.04s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 8.02s CPU 8.33s WALL ( 236043 calls) PWSCF : 49.88s CPU 51.97s WALL This run was terminated on: 20:24:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=