Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:47 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 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 71 30 9 2703 762 125 Max 72 31 10 2706 777 130 Sum 2561 1101 333 97377 27633 4553 bravais-lattice index = 14 lattice parameter (alat) = 7.6782 a.u. unit-cell volume = 452.6668 (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 = 59.0000 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)= 7.678202 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 H 1.00 1.00790 H( 1.00) Pd 18.00 106.42000 Pd( 1.00) Tl 13.00 204.38330 Tl( 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: 97377 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27633 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 216, 82) NL pseudopotentials 0.23 Mb ( 108, 138) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2705) G-vector shells 0.00 Mb ( 551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 216, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.35 Mb ( 138, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 67.99686, renormalised to 68.00000 Starting wfc are 80 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -895.81454419 Ry Harris-Foulkes estimate = -896.36212584 Ry estimated scf accuracy < 0.65428431 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.7 secs total energy = -895.86432130 Ry Harris-Foulkes estimate = -896.57267043 Ry estimated scf accuracy < 1.64780709 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.9 secs total energy = -896.17913910 Ry Harris-Foulkes estimate = -896.18193910 Ry estimated scf accuracy < 0.00597970 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 4.0 total cpu time spent up to now is 20.3 secs total energy = -896.18098058 Ry Harris-Foulkes estimate = -896.18118430 Ry estimated scf accuracy < 0.00036093 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 2.3 total cpu time spent up to now is 23.4 secs total energy = -896.18106648 Ry Harris-Foulkes estimate = -896.18107136 Ry estimated scf accuracy < 0.00000893 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.4 total cpu time spent up to now is 26.5 secs total energy = -896.18106788 Ry Harris-Foulkes estimate = -896.18106812 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 2.9 total cpu time spent up to now is 30.1 secs total energy = -896.18106801 Ry Harris-Foulkes estimate = -896.18106803 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-11, avg # of iterations = 2.5 total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3431 PWs) bands (ev): -65.7861 -65.7861 -65.7548 -65.7548 -65.7548 -65.7548 -34.6375 -34.6375 -34.6375 -34.6375 -34.5446 -34.5446 -30.2653 -30.2653 -30.1872 -30.1872 -30.1872 -30.1872 -30.1104 -30.1104 -30.0617 -30.0617 -30.0617 -30.0617 5.7207 5.7207 5.7207 5.7207 7.7354 7.7354 7.7354 7.7354 7.8303 7.8303 8.3622 8.3622 10.3218 10.3218 14.1972 14.1972 14.1972 14.1972 14.2738 14.2738 14.7311 14.7311 14.7311 14.7311 16.4807 16.4807 16.4807 16.4807 16.6768 16.6768 17.0903 17.0903 17.0903 17.0903 17.7880 17.7880 17.9084 17.9084 18.1147 18.1147 18.1147 18.1147 18.4643 18.4643 19.3533 19.3533 19.3533 19.3533 21.6662 21.6662 26.1296 26.1296 26.1296 26.1296 26.5951 26.5951 27.5038 27.5040 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 0.8396 0.8396 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 ( 3483 PWs) bands (ev): -65.7843 -65.7843 -65.7568 -65.7568 -65.7549 -65.7549 -34.6376 -34.6376 -34.6322 -34.6322 -34.5502 -34.5502 -30.2572 -30.2572 -30.1858 -30.1858 -30.1813 -30.1813 -30.1120 -30.1120 -30.0726 -30.0726 -30.0665 -30.0665 5.7330 5.7330 5.7490 5.7490 7.7595 7.7595 7.7878 7.7878 7.8525 7.8525 8.6443 8.6443 10.4694 10.4694 14.2251 14.2251 14.2719 14.2719 14.3338 14.3338 14.5329 14.5329 14.8783 14.8783 16.0559 16.0559 16.2417 16.2417 16.5257 16.5257 16.8556 16.8556 17.0495 17.0495 17.3210 17.3210 17.5383 17.5383 17.6290 17.6290 17.6931 17.6931 18.0469 18.0469 19.9582 19.9582 20.4262 20.4262 22.3626 22.3626 25.0429 25.0429 26.1449 26.1449 26.8654 26.8654 27.4208 27.4208 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 0.0000 0.3333 ( 3483 PWs) bands (ev): -65.7795 -65.7795 -65.7615 -65.7615 -65.7549 -65.7549 -34.6376 -34.6376 -34.6181 -34.6181 -34.5645 -34.5645 -30.2393 -30.2393 -30.1791 -30.1791 -30.1663 -30.1663 -30.1181 -30.1181 -30.1000 -30.1000 -30.0765 -30.0765 5.7579 5.7579 5.8061 5.8061 7.8068 7.8068 7.8910 7.8910 7.9005 7.9005 9.4340 9.4340 10.7433 10.7433 13.7388 13.7388 14.2569 14.2569 14.4449 14.4449 14.4794 14.4794 15.2628 15.2628 15.5258 15.5258 15.7935 15.7935 16.1973 16.1973 16.3734 16.3734 16.4031 16.4031 16.7500 16.7500 16.7977 16.7977 16.9765 16.9765 17.2710 17.2710 18.0387 18.0387 21.6723 21.6723 22.2549 22.2549 22.6554 22.6554 23.7252 23.7252 25.8909 25.8909 26.1486 26.1486 26.2510 26.2510 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 0.0000-0.5000 ( 3450 PWs) bands (ev): -65.7756 -65.7756 -65.7653 -65.7653 -65.7549 -65.7549 -34.6377 -34.6377 -34.6068 -34.6068 -34.5760 -34.5760 -30.2298 -30.2298 -30.1693 -30.1693 -30.1548 -30.1548 -30.1251 -30.1251 -30.1206 -30.1206 -30.0815 -30.0815 5.7706 5.7706 5.8346 5.8346 7.8301 7.8301 7.9263 7.9263 7.9428 7.9428 10.2454 10.2454 10.6215 10.6215 13.0954 13.0954 14.2700 14.2700 14.4987 14.4987 14.5389 14.5389 15.4318 15.4318 15.5062 15.5062 15.7682 15.7682 15.8040 15.8040 16.0532 16.0532 16.3691 16.3691 16.4166 16.4166 16.4898 16.4898 16.6427 16.6427 17.1723 17.1723 18.0372 18.0372 22.6408 22.6408 22.8318 22.8318 23.5105 23.5105 24.1175 24.1175 24.4121 24.4121 24.6898 24.6898 26.4322 26.4322 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 0.1667 ( 3489 PWs) bands (ev): -65.7826 -65.7826 -65.7575 -65.7575 -65.7559 -65.7559 -34.6347 -34.6347 -34.6300 -34.6300 -34.5555 -34.5555 -30.2503 -30.2503 -30.1847 -30.1847 -30.1765 -30.1765 -30.1126 -30.1126 -30.0848 -30.0848 -30.0682 -30.0682 5.7473 5.7473 5.7685 5.7685 7.7883 7.7883 7.8246 7.8246 7.8674 7.8674 8.9246 8.9246 10.6182 10.6182 14.1733 14.1733 14.3005 14.3005 14.4802 14.4802 14.5651 14.5651 14.7847 14.7847 15.6964 15.6964 16.0297 16.0297 16.5084 16.5084 16.6112 16.6112 16.7741 16.7741 16.9716 16.9716 17.2677 17.2677 17.4751 17.4751 17.8121 17.8121 18.2742 18.2742 19.3497 19.3497 20.9690 20.9690 23.2153 23.2153 23.9551 23.9551 26.7308 26.7308 27.1107 27.1107 27.4354 27.4354 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 0.3333 ( 3465 PWs) bands (ev): -65.7780 -65.7780 -65.7616 -65.7616 -65.7562 -65.7562 -34.6337 -34.6337 -34.6179 -34.6179 -34.5691 -34.5691 -30.2350 -30.2350 -30.1790 -30.1790 -30.1659 -30.1659 -30.1193 -30.1193 -30.1029 -30.1029 -30.0781 -30.0781 5.7719 5.7719 5.8114 5.8114 7.8345 7.8345 7.8940 7.8940 7.9184 7.9184 9.6930 9.6930 10.8938 10.8938 13.8427 13.8427 14.2231 14.2231 14.3686 14.3686 14.6501 14.6501 15.0229 15.0229 15.3471 15.3471 15.6256 15.6256 15.9499 15.9499 16.3418 16.3418 16.4912 16.4912 16.6920 16.6920 16.8906 16.8906 17.0216 17.0216 17.4877 17.4877 17.7388 17.7388 20.2370 20.2370 22.3157 22.3157 22.7111 22.7111 23.8140 23.8140 25.7290 25.7290 26.4711 26.4711 27.4954 27.4954 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 ( 3462 PWs) bands (ev): -65.7742 -65.7742 -65.7653 -65.7653 -65.7563 -65.7563 -34.6337 -34.6337 -34.6071 -34.6071 -34.5803 -34.5803 -30.2267 -30.2267 -30.1692 -30.1692 -30.1618 -30.1618 -30.1337 -30.1337 -30.1047 -30.1047 -30.0859 -30.0859 5.7835 5.7835 5.8330 5.8330 7.8599 7.8599 7.9071 7.9071 7.9648 7.9648 10.5022 10.5022 10.7481 10.7481 13.2910 13.2910 14.3548 14.3548 14.3601 14.3601 14.4896 14.4896 15.1409 15.1409 15.3236 15.3236 15.6524 15.6524 15.8117 15.8117 16.0552 16.0552 16.2555 16.2555 16.5945 16.5945 16.6169 16.6169 16.8728 16.8728 17.1775 17.1775 17.7212 17.7212 21.0570 21.0570 21.6257 21.6257 23.8455 23.8455 24.5452 24.5452 24.6921 24.6921 25.1173 25.1173 28.0821 28.0821 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 ( 3437 PWs) bands (ev): -65.7740 -65.7740 -65.7626 -65.7626 -65.7591 -65.7591 -34.6254 -34.6254 -34.6151 -34.6151 -34.5811 -34.5811 -30.2255 -30.2255 -30.1778 -30.1778 -30.1659 -30.1659 -30.1263 -30.1263 -30.1052 -30.1052 -30.0818 -30.0818 5.7973 5.7973 5.8224 5.8224 7.8654 7.8654 7.9013 7.9013 7.9841 7.9841 10.3761 10.3761 11.2073 11.2073 13.8875 13.8875 14.1433 14.1433 14.2755 14.2755 14.7669 14.7669 14.8302 14.8302 15.0259 15.0259 15.1812 15.1812 16.0356 16.0356 16.1895 16.1895 16.3353 16.3353 16.6340 16.6340 16.7595 16.7595 16.9923 16.9923 17.2382 17.2382 17.7444 17.7444 19.2592 19.2592 20.8345 20.8345 23.8894 23.8894 24.2955 24.2955 25.5230 25.5230 27.1633 27.1633 27.9195 27.9195 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 0.3333-0.5000 ( 3462 PWs) bands (ev): -65.7704 -65.7704 -65.7652 -65.7652 -65.7601 -65.7601 -34.6227 -34.6227 -34.6076 -34.6076 -34.5918 -34.5918 -30.2201 -30.2201 -30.1751 -30.1751 -30.1675 -30.1675 -30.1323 -30.1323 -30.1042 -30.1042 -30.0842 -30.0842 5.8081 5.8081 5.8283 5.8283 7.8740 7.8740 7.9074 7.9074 8.0229 8.0229 11.0927 11.0927 11.1328 11.1328 13.6370 13.6370 13.9872 13.9872 14.3970 14.3970 14.5543 14.5543 14.7837 14.7837 14.9749 14.9749 15.6415 15.6415 15.7791 15.7791 15.9764 15.9764 16.1407 16.1407 16.4266 16.4266 16.6964 16.6964 17.0817 17.0817 17.3129 17.3129 17.3854 17.3854 19.6437 19.6437 19.8671 19.8671 24.5774 24.5774 24.8880 24.8880 25.2413 25.2413 26.4845 26.4845 28.0163 28.0163 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 = 0.0000-0.5000-0.5000 ( 3468 PWs) bands (ev): -65.7653 -65.7653 -65.7652 -65.7652 -65.7652 -65.7652 -34.6092 -34.6092 -34.6069 -34.6069 -34.6066 -34.6066 -30.2168 -30.2168 -30.1796 -30.1796 -30.1677 -30.1677 -30.1271 -30.1271 -30.1139 -30.1139 -30.0793 -30.0793 5.8187 5.8187 5.8261 5.8261 7.8606 7.8606 7.9251 7.9251 8.0577 8.0577 11.3447 11.3447 11.5657 11.5657 13.5762 13.5762 13.7898 13.7898 14.3402 14.3402 14.6550 14.6550 14.7527 14.7527 14.8844 14.8844 15.6490 15.6490 15.7689 15.7689 15.9558 15.9558 16.0206 16.0206 16.2328 16.2328 16.7200 16.7200 16.7478 16.7478 17.4365 17.4365 17.5599 17.5599 19.1171 19.1171 19.2579 19.2579 24.5465 24.5465 25.3655 25.3655 25.9893 25.9893 27.7149 27.7149 27.9157 27.9158 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 0.1667 ( 3488 PWs) bands (ev): -65.7809 -65.7809 -65.7575 -65.7575 -65.7575 -65.7575 -34.6306 -34.6306 -34.6296 -34.6296 -34.5605 -34.5605 -30.2453 -30.2453 -30.1844 -30.1844 -30.1714 -30.1714 -30.1136 -30.1136 -30.0953 -30.0953 -30.0683 -30.0683 5.7567 5.7567 5.7854 5.7854 7.8057 7.8057 7.8589 7.8589 7.8775 7.8775 9.2007 9.2007 10.7655 10.7655 13.9878 13.9878 14.4798 14.4798 14.5583 14.5583 14.6688 14.6688 14.7243 14.7243 15.2825 15.2825 16.0957 16.0957 16.1248 16.1248 16.6624 16.6624 16.6760 16.6760 16.8856 16.8856 16.9600 16.9600 17.1313 17.1313 17.8827 17.8827 18.5573 18.5573 19.6839 19.6839 20.0522 20.0522 23.3668 23.3668 24.4926 24.4926 25.9618 25.9618 26.2966 26.2966 27.9041 27.9041 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 0.0056 0.0056 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 ( 3458 PWs) bands (ev): -65.7766 -65.7766 -65.7617 -65.7617 -65.7575 -65.7575 -34.6302 -34.6302 -34.6178 -34.6178 -34.5733 -34.5733 -30.2340 -30.2340 -30.1799 -30.1799 -30.1628 -30.1628 -30.1274 -30.1274 -30.1011 -30.1011 -30.0759 -30.0759 5.7779 5.7779 5.8163 5.8163 7.8449 7.8449 7.8934 7.8934 7.9352 7.9352 9.9428 9.9428 11.0325 11.0325 13.7617 13.7617 14.2132 14.2132 14.5831 14.5831 14.6891 14.6891 14.9432 14.9432 15.2123 15.2123 15.5654 15.5654 15.6778 15.6778 16.3731 16.3731 16.5548 16.5548 16.6255 16.6255 16.7856 16.7856 17.0224 17.0224 17.5705 17.5705 17.8030 17.8030 20.2505 20.2505 20.9652 20.9652 22.1747 22.1747 24.3951 24.3951 25.4068 25.4068 27.0293 27.0293 27.9316 27.9316 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 0.1667-0.5000 ( 3458 PWs) bands (ev): -65.7730 -65.7730 -65.7653 -65.7653 -65.7575 -65.7575 -34.6303 -34.6303 -34.6074 -34.6074 -34.5840 -34.5840 -30.2277 -30.2277 -30.1696 -30.1696 -30.1649 -30.1649 -30.1397 -30.1397 -30.0951 -30.0951 -30.0855 -30.0855 5.7891 5.7891 5.8306 5.8306 7.8793 7.8793 7.8862 7.8862 7.9758 7.9758 10.7544 10.7544 10.8441 10.8441 13.4844 13.4844 14.0342 14.0342 14.4498 14.4498 14.8083 14.8083 15.0887 15.0887 15.2105 15.2105 15.3750 15.3750 15.4747 15.4747 16.3954 16.3954 16.4607 16.4607 16.5084 16.5084 16.7752 16.7752 16.8679 16.8679 17.0537 17.0537 17.6573 17.6573 21.0105 21.0105 21.2725 21.2725 21.7739 21.7739 23.4603 23.4603 26.0717 26.0717 26.8526 26.8526 28.3717 28.3717 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 0.3333 0.3333 ( 3461 PWs) bands (ev): -65.7730 -65.7730 -65.7627 -65.7627 -65.7600 -65.7600 -34.6229 -34.6229 -34.6152 -34.6152 -34.5843 -34.5843 -30.2310 -30.2310 -30.1809 -30.1809 -30.1601 -30.1601 -30.1398 -30.1398 -30.0951 -30.0951 -30.0757 -30.0757 5.7916 5.7916 5.8225 5.8225 7.8464 7.8464 7.9089 7.9089 7.9790 7.9790 10.5704 10.5704 11.3116 11.3116 13.6756 13.6756 14.2315 14.2315 14.6032 14.6032 14.7874 14.7874 14.9161 14.9161 14.9946 14.9946 15.2686 15.2686 15.5980 15.5980 16.2740 16.2740 16.3647 16.3647 16.6368 16.6368 16.7250 16.7250 16.9231 16.9231 17.5585 17.5585 17.8421 17.8421 19.2454 19.2454 20.6158 20.6158 21.7508 21.7508 24.1435 24.1435 25.4951 25.4951 26.4296 26.4296 27.9817 27.9817 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 0.3333-0.5000 ( 3470 PWs) bands (ev): -65.7698 -65.7698 -65.7652 -65.7652 -65.7607 -65.7607 -34.6210 -34.6210 -34.6078 -34.6078 -34.5941 -34.5941 -30.2287 -30.2287 -30.1813 -30.1813 -30.1623 -30.1623 -30.1428 -30.1428 -30.0898 -30.0898 -30.0785 -30.0785 5.8006 5.8006 5.8225 5.8225 7.8450 7.8450 7.9159 7.9159 8.0068 8.0068 11.0603 11.0603 11.3807 11.3807 13.7625 13.7625 13.9055 13.9055 14.6045 14.6045 14.7443 14.7443 14.8451 14.8451 15.0550 15.0550 15.3702 15.3702 15.4909 15.4909 16.1017 16.1017 16.4204 16.4204 16.4583 16.4583 16.7599 16.7599 17.0967 17.0967 17.3032 17.3032 17.5011 17.5011 19.5787 19.5787 19.7661 19.7661 22.2289 22.2289 23.6263 23.6263 25.6304 25.6304 26.3554 26.3554 28.2305 28.2305 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 = 0.1667-0.5000-0.5000 ( 3468 PWs) bands (ev): -65.7653 -65.7653 -65.7652 -65.7652 -65.7652 -65.7652 -34.6101 -34.6101 -34.6068 -34.6068 -34.6067 -34.6067 -30.2288 -30.2288 -30.1877 -30.1877 -30.1609 -30.1609 -30.1428 -30.1428 -30.0899 -30.0899 -30.0737 -30.0737 5.8097 5.8097 5.8140 5.8140 7.8268 7.8268 7.9301 7.9301 8.0274 8.0274 11.1811 11.1811 11.8213 11.8213 13.7261 13.7261 13.9015 13.9015 14.5585 14.5585 14.7180 14.7180 14.8605 14.8605 14.9938 14.9938 15.4376 15.4376 15.5959 15.5959 15.8508 15.8508 16.3638 16.3638 16.4386 16.4386 16.7607 16.7607 17.1188 17.1188 17.2881 17.2881 17.5562 17.5562 18.9442 18.9442 19.1051 19.1051 22.8338 22.8338 23.8461 23.8461 25.2303 25.2303 25.4190 25.4190 28.9662 28.9662 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 ( 3464 PWs) bands (ev): -65.7704 -65.7704 -65.7626 -65.7626 -65.7626 -65.7626 -34.6171 -34.6171 -34.6143 -34.6143 -34.5924 -34.5924 -30.2387 -30.2387 -30.1903 -30.1903 -30.1523 -30.1523 -30.1519 -30.1519 -30.0819 -30.0819 -30.0679 -30.0679 5.7867 5.7867 5.8148 5.8148 7.8041 7.8041 7.9329 7.9329 7.9756 7.9756 10.8888 10.8888 11.6607 11.6607 13.7707 13.7707 14.2824 14.2824 14.3496 14.3496 14.9550 14.9550 15.0778 15.0778 15.2142 15.2142 15.3634 15.3634 15.5474 15.5474 15.9035 15.9035 16.5160 16.5160 16.5649 16.5649 16.8727 16.8727 16.9592 16.9592 17.6681 17.6681 17.9204 17.9204 19.1042 19.1042 19.4159 19.4159 20.9154 20.9154 23.6857 23.6857 23.7523 23.7523 25.4089 25.4089 28.7115 28.7115 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 0.3333-0.5000 ( 3444 PWs) bands (ev): -65.7678 -65.7678 -65.7652 -65.7652 -65.7626 -65.7626 -34.6163 -34.6163 -34.6082 -34.6082 -34.6001 -34.6001 -30.2413 -30.2413 -30.1963 -30.1963 -30.1554 -30.1554 -30.1491 -30.1491 -30.0737 -30.0737 -30.0673 -30.0673 5.7889 5.7889 5.8057 5.8057 7.7839 7.7839 7.9391 7.9391 7.9836 7.9836 10.9728 10.9728 12.0172 12.0172 13.8541 13.8541 14.1000 14.1000 14.3053 14.3053 15.0031 15.0031 15.2078 15.2078 15.2343 15.2343 15.4579 15.4579 15.6503 15.6503 15.8200 15.8200 16.5362 16.5362 16.6491 16.6491 16.9434 16.9434 17.1483 17.1483 17.1860 17.1860 17.7206 17.7206 18.8670 18.8670 19.3219 19.3219 20.6066 20.6066 23.0677 23.0677 24.2147 24.2147 24.4251 24.4251 28.7552 28.7552 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 = 0.3333-0.5000-0.5000 ( 3468 PWs) bands (ev): -65.7652 -65.7652 -65.7652 -65.7652 -65.7652 -65.7652 -34.6115 -34.6115 -34.6069 -34.6069 -34.6069 -34.6069 -30.2463 -30.2463 -30.2037 -30.2037 -30.1535 -30.1535 -30.1498 -30.1498 -30.0666 -30.0666 -30.0630 -30.0630 5.7890 5.7890 5.7897 5.7897 7.7531 7.7531 7.9478 7.9478 7.9796 7.9796 10.9228 10.9228 12.5085 12.5085 13.8299 13.8299 13.9366 13.9366 14.2585 14.2585 15.2034 15.2034 15.2147 15.2147 15.4645 15.4645 15.6054 15.6054 15.7803 15.7803 15.9303 15.9303 16.6772 16.6772 16.8102 16.8102 16.8344 16.8344 16.9665 16.9665 17.3638 17.3638 17.6520 17.6520 18.3573 18.3573 18.5403 18.5403 20.5570 20.5570 23.1659 23.1659 23.5749 23.5749 23.6328 23.6328 28.5873 28.5873 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 0.0193 0.0193 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 ( 3448 PWs) bands (ev): -65.7652 -65.7652 -65.7652 -65.7652 -65.7652 -65.7652 -34.6122 -34.6122 -34.6070 -34.6070 -34.6070 -34.6070 -30.2535 -30.2535 -30.2110 -30.2110 -30.1511 -30.1511 -30.1511 -30.1511 -30.0578 -30.0578 -30.0578 -30.0578 5.7776 5.7776 5.7776 5.7776 7.7150 7.7150 7.9602 7.9602 7.9602 7.9602 10.8160 10.8160 13.1430 13.1430 13.8103 13.8103 13.8103 13.8103 13.9488 13.9488 15.2345 15.2345 15.2345 15.2345 15.5065 15.5065 16.3191 16.3191 16.4206 16.4206 16.4681 16.4681 16.4681 16.4681 16.8624 16.8624 16.8624 16.8624 17.2296 17.2296 17.2296 17.2296 17.6624 17.6624 17.8381 17.8381 17.8381 17.8381 19.5180 19.5180 23.0268 23.0268 23.0337 23.0337 23.0337 23.0337 28.3035 28.3035 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.4868 ev ! total energy = -896.18106802 Ry Harris-Foulkes estimate = -896.18106802 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -277.42864625 Ry hartree contribution = 187.13801772 Ry xc contribution = -125.82410598 Ry ewald contribution = -680.06632153 Ry smearing contrib. (-TS) = -0.00001199 Ry convergence has been achieved in 8 iterations Writing output data file TlHPd3.save init_run : 1.14s CPU 1.23s WALL ( 1 calls) electrons : 29.67s CPU 30.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.83s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.48s CPU 24.82s WALL ( 9 calls) sum_band : 4.41s CPU 4.45s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.74s CPU 0.79s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 380 calls) cegterg : 23.73s CPU 23.99s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.82s WALL ( 180 calls) addusdens : 0.58s CPU 0.59s WALL ( 9 calls) Called by *egterg: h_psi : 14.82s CPU 15.07s WALL ( 665 calls) s_psi : 0.94s CPU 0.95s WALL ( 665 calls) g_psi : 0.00s CPU 0.03s WALL ( 465 calls) cdiaghg : 6.40s CPU 6.43s WALL ( 625 calls) cegterg:over : 0.79s CPU 0.83s WALL ( 465 calls) cegterg:upda : 0.58s CPU 0.56s WALL ( 465 calls) cegterg:last : 0.26s CPU 0.25s WALL ( 180 calls) cdiaghg:chol : 0.42s CPU 0.37s WALL ( 625 calls) cdiaghg:inve : 0.22s CPU 0.26s WALL ( 625 calls) cdiaghg:para : 0.48s CPU 0.46s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 12.76s CPU 12.94s WALL ( 665 calls) h_psi:vnl : 2.04s CPU 2.08s WALL ( 665 calls) add_vuspsi : 1.16s CPU 1.14s WALL ( 665 calls) General routines calbec : 1.18s CPU 1.25s WALL ( 845 calls) fft : 0.08s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 14.14s CPU 14.26s WALL ( 183520 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.48s CPU 5.49s WALL ( 183865 calls) PWSCF : 34.01s CPU 35.43s WALL This run was terminated on: 19:55:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=