Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:58 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 52 38 11 1690 1064 167 Max 53 39 13 1694 1074 169 Sum 1877 1369 405 60941 38497 6043 bravais-lattice index = 14 lattice parameter (alat) = 7.3643 a.u. unit-cell volume = 399.3813 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 7.364262 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ti 12.00 47.86700 Ti( 1.00) Pt 10.00 195.08400 Pt( 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: 60941 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 278, 50) NL pseudopotentials 0.29 Mb ( 139, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1692) G-vector shells 0.00 Mb ( 383) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 278, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 41.88754, renormalised to 42.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 24.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 6.9 secs total energy = -310.76439652 Ry Harris-Foulkes estimate = -311.26222081 Ry estimated scf accuracy < 0.70568336 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 4.1 total cpu time spent up to now is 9.9 secs total energy = -310.74427380 Ry Harris-Foulkes estimate = -311.65108952 Ry estimated scf accuracy < 2.33464839 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 5.2 total cpu time spent up to now is 13.4 secs total energy = -311.01302688 Ry Harris-Foulkes estimate = -311.18256412 Ry estimated scf accuracy < 0.68361459 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.2 total cpu time spent up to now is 15.4 secs total energy = -311.12715198 Ry Harris-Foulkes estimate = -311.15368948 Ry estimated scf accuracy < 0.11784081 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.5 secs total energy = -311.13891014 Ry Harris-Foulkes estimate = -311.13987914 Ry estimated scf accuracy < 0.00455724 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.09E-05, avg # of iterations = 9.0 total cpu time spent up to now is 21.9 secs total energy = -311.14140805 Ry Harris-Foulkes estimate = -311.14155005 Ry estimated scf accuracy < 0.00056114 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 1.9 total cpu time spent up to now is 23.9 secs total energy = -311.14138278 Ry Harris-Foulkes estimate = -311.14144635 Ry estimated scf accuracy < 0.00010619 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 4.2 total cpu time spent up to now is 27.0 secs total energy = -311.14139730 Ry Harris-Foulkes estimate = -311.14143498 Ry estimated scf accuracy < 0.00015169 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.4 total cpu time spent up to now is 29.0 secs total energy = -311.14141737 Ry Harris-Foulkes estimate = -311.14141881 Ry estimated scf accuracy < 0.00000490 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 4.5 total cpu time spent up to now is 31.8 secs total energy = -311.14141930 Ry Harris-Foulkes estimate = -311.14141936 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.76E-10, avg # of iterations = 5.8 total cpu time spent up to now is 35.7 secs total energy = -311.14141927 Ry Harris-Foulkes estimate = -311.14141949 Ry estimated scf accuracy < 0.00000116 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 4.1 total cpu time spent up to now is 38.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -39.7239 -39.7239 -16.3876 -16.3876 -15.7302 -15.7302 -15.7302 -15.7302 8.1335 8.1335 10.8620 10.8620 11.2058 11.2058 11.2058 11.2058 11.4513 11.4513 11.6158 11.6158 11.6158 11.6158 14.4609 14.4609 14.4609 14.4609 15.1575 15.1575 16.8115 16.8115 16.8115 16.8115 17.8804 17.8804 18.0931 18.0931 18.5498 18.5498 18.5498 18.5498 19.5371 19.5371 19.5371 19.5371 19.9413 19.9413 19.9413 19.9413 20.3510 20.5470 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 0.2854 0.2854 0.2854 0.2854 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 ( 4833 PWs) bands (ev): -39.7235 -39.7235 -16.3905 -16.3905 -15.7358 -15.7358 -15.7313 -15.7313 8.4963 8.4963 11.0881 11.0881 11.3411 11.3411 11.4775 11.4775 11.6363 11.6363 11.8037 11.8037 11.8351 11.8351 14.3498 14.3498 14.5394 14.5394 15.1717 15.1717 16.5288 16.5288 16.7431 16.7431 16.9496 16.9496 17.2304 17.2304 17.5796 17.5796 18.1830 18.1830 18.6060 18.6060 19.4361 19.4361 19.4972 19.4972 19.7629 19.7629 19.8189 19.8189 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 4837 PWs) bands (ev): -39.7226 -39.7226 -16.3962 -16.3962 -15.7467 -15.7467 -15.7334 -15.7334 9.4766 9.4766 11.5228 11.5228 11.6758 11.6758 11.9637 11.9637 12.2611 12.2611 12.3944 12.3944 12.4831 12.4831 13.9868 13.9868 14.5098 14.5098 14.9038 14.9038 15.2092 15.2092 15.8865 15.8865 15.9254 15.9254 16.2820 16.2820 16.5798 16.5798 17.1207 17.1207 18.4707 18.4707 18.6563 18.6563 18.7401 18.7401 19.2487 19.2487 19.3901 19.3901 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 0.9926 0.9926 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 4828 PWs) bands (ev): -39.7222 -39.7222 -16.3991 -16.3991 -15.7522 -15.7522 -15.7345 -15.7345 10.3335 10.3335 11.4711 11.4711 11.9851 11.9851 12.2290 12.2290 12.7948 12.7948 12.9964 12.9964 13.3959 13.3959 13.6502 13.6502 13.6792 13.6792 14.1697 14.1697 14.3872 14.3872 15.4217 15.4217 15.8195 15.8195 15.8872 15.8872 15.9203 15.9203 17.1975 17.1975 18.2383 18.2383 18.2751 18.2751 18.4885 18.4885 18.9303 18.9303 19.2280 19.2280 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 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 4831 PWs) bands (ev): -39.7231 -39.7231 -16.3928 -16.3928 -15.7387 -15.7387 -15.7339 -15.7339 8.8404 8.8404 11.3080 11.3080 11.5371 11.5371 11.6378 11.6378 11.7871 11.7871 11.9877 11.9877 12.0968 12.0968 14.2012 14.2012 14.6002 14.6002 15.2263 15.2263 15.8883 15.8883 16.3535 16.3535 16.4788 16.4788 16.8154 16.8154 17.3486 17.3486 17.8762 17.8762 18.0871 18.0871 19.2799 19.2799 19.3842 19.3842 19.6650 19.6650 20.1506 20.1506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 4832 PWs) bands (ev): -39.7224 -39.7224 -16.3975 -16.3975 -15.7474 -15.7474 -15.7363 -15.7363 9.7749 9.7749 11.7689 11.7689 11.8550 11.8550 12.1100 12.1100 12.2748 12.2748 12.5387 12.5387 12.7372 12.7372 13.8542 13.8542 14.3135 14.3135 14.6194 14.6194 14.9909 14.9909 15.5534 15.5534 15.8921 15.8921 16.2830 16.2830 16.7412 16.7412 17.0090 17.0090 17.7948 17.7948 18.7492 18.7492 18.9780 18.9780 19.2238 19.2238 19.6885 19.6885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 4834 PWs) bands (ev): -39.7220 -39.7220 -16.3999 -16.3999 -15.7520 -15.7520 -15.7372 -15.7372 10.6299 10.6299 11.6383 11.6383 12.2047 12.2047 12.3728 12.3728 12.8368 12.8368 12.9741 12.9741 13.3694 13.3694 13.4586 13.4586 13.7204 13.7204 13.9516 13.9516 14.5018 14.5018 15.1017 15.1017 15.8766 15.8766 15.9701 15.9701 16.2534 16.2534 16.7886 16.7886 17.6220 17.6220 18.6541 18.6541 18.7224 18.7224 18.9968 18.9968 19.2577 19.2577 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 4853 PWs) bands (ev): -39.7219 -39.7219 -16.4002 -16.4002 -15.7502 -15.7502 -15.7406 -15.7406 10.5745 10.5745 12.2250 12.2250 12.3014 12.3014 12.4796 12.4796 12.5378 12.5378 12.9211 12.9211 13.0740 13.0740 13.4407 13.4407 13.6336 13.6336 14.4048 14.4048 14.8763 14.8763 15.2146 15.2146 15.6599 15.6599 15.8977 15.8977 16.1772 16.1772 16.9118 16.9118 17.1315 17.1315 18.8718 18.8718 19.0270 19.0270 19.0410 19.0410 19.2780 19.2780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 4816 PWs) bands (ev): -39.7216 -39.7216 -16.4015 -16.4015 -15.7525 -15.7525 -15.7418 -15.7418 11.3870 11.3870 11.8927 11.8927 12.7038 12.7038 12.7261 12.7261 12.8846 12.8846 12.9629 12.9629 13.0762 13.0762 13.5934 13.5934 13.6907 13.6907 13.9221 13.9221 14.6354 14.6354 14.8468 14.8468 15.6641 15.6641 15.7696 15.7696 16.0529 16.0529 16.4986 16.4986 16.7713 16.7713 18.6840 18.6840 18.8980 18.8980 19.1115 19.1115 19.5095 19.5095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 4812 PWs) bands (ev): -39.7215 -39.7215 -16.4024 -16.4024 -15.7536 -15.7536 -15.7433 -15.7433 11.8795 11.8795 11.9909 11.9909 12.7864 12.7864 12.9318 12.9318 12.9555 12.9555 13.0074 13.0074 13.3843 13.3843 13.4684 13.4684 13.6571 13.6571 14.0311 14.0311 14.5084 14.5084 15.2185 15.2185 15.2435 15.2435 15.2934 15.2934 16.0203 16.0203 16.2550 16.2550 16.3017 16.3017 18.6355 18.6355 18.7329 18.7329 18.8380 18.8380 19.9403 19.9403 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 4836 PWs) bands (ev): -39.7228 -39.7228 -16.3947 -16.3947 -15.7407 -15.7407 -15.7364 -15.7364 9.1524 9.1524 11.4919 11.4919 11.6461 11.6461 11.7879 11.7879 11.9557 11.9557 12.2261 12.2261 12.3488 12.3488 14.0528 14.0528 14.6480 14.6480 15.2183 15.2183 15.4747 15.4747 15.7086 15.7086 16.3653 16.3653 16.6516 16.6516 16.7776 16.7776 17.5997 17.5997 18.1937 18.1937 19.1062 19.1062 19.2130 19.2130 19.4633 19.4633 20.0062 20.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 4832 PWs) bands (ev): -39.7222 -39.7222 -16.3984 -16.3984 -15.7476 -15.7476 -15.7386 -15.7386 9.9940 9.9940 11.8223 11.8223 11.9620 11.9620 12.2399 12.2399 12.3776 12.3776 12.6828 12.6828 12.9979 12.9979 13.8117 13.8117 14.2232 14.2232 14.3406 14.3406 14.8328 14.8328 15.5034 15.5034 15.8366 15.8366 16.2196 16.2196 16.4816 16.4816 16.8778 16.8778 17.9090 17.9090 18.7277 18.7277 18.8886 18.8886 19.3249 19.3249 19.7330 19.7330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 4832 PWs) bands (ev): -39.7219 -39.7219 -16.4002 -16.4002 -15.7515 -15.7515 -15.7393 -15.7393 10.7702 10.7702 11.6413 11.6413 12.3693 12.3693 12.6294 12.6294 12.6738 12.6738 12.9208 12.9208 13.0813 13.0813 13.6967 13.6967 13.8470 13.8470 13.9330 13.9330 14.7336 14.7336 15.2263 15.2263 15.7038 15.7038 15.7853 15.7853 16.2052 16.2052 16.6435 16.6435 17.7440 17.7440 18.5797 18.5797 18.9717 18.9717 19.1267 19.1267 19.1880 19.1880 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 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 4816 PWs) bands (ev): -39.7218 -39.7218 -16.4000 -16.4000 -15.7494 -15.7494 -15.7419 -15.7419 10.5692 10.5692 11.9430 11.9430 12.1027 12.1027 12.2088 12.2088 12.8747 12.8747 13.0993 13.0993 13.3721 13.3721 13.6849 13.6849 13.9788 13.9788 14.1738 14.1738 14.8323 14.8323 15.3774 15.3774 15.6257 15.6257 15.7096 15.7096 16.0824 16.0824 16.8063 16.8063 17.6466 17.6466 18.7390 18.7390 18.9286 18.9286 19.1472 19.1472 19.6696 19.6696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 4814 PWs) bands (ev): -39.7216 -39.7216 -16.4009 -16.4009 -15.7511 -15.7511 -15.7428 -15.7428 11.1367 11.1367 11.5929 11.5929 12.2116 12.2116 12.2827 12.2827 13.0036 13.0036 13.2454 13.2454 13.4698 13.4698 13.8682 13.8682 14.1211 14.1211 14.2469 14.2469 14.8795 14.8795 15.1948 15.1948 15.3797 15.3797 15.5764 15.5764 15.9122 15.9122 16.5588 16.5588 17.3492 17.3492 18.8502 18.8502 18.8907 18.8907 19.3131 19.3131 19.5161 19.5161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 4816 PWs) bands (ev): -39.7215 -39.7215 -16.4012 -16.4012 -15.7516 -15.7516 -15.7438 -15.7438 11.4928 11.4928 11.5944 11.5944 11.7852 11.7852 12.1076 12.1076 13.3059 13.3059 13.3872 13.3872 13.9128 13.9128 14.1866 14.1866 14.2000 14.2000 14.6080 14.6080 14.8229 14.8229 14.8928 14.8928 15.3580 15.3580 15.3862 15.3862 16.0246 16.0246 16.2103 16.2103 16.9176 16.9176 18.8393 18.8393 18.9519 18.9519 19.1754 19.1754 19.7975 19.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 4821 PWs) bands (ev): -39.7217 -39.7217 -16.3997 -16.3997 -15.7483 -15.7483 -15.7441 -15.7441 10.6765 10.6765 11.5935 11.5935 11.7096 11.7096 11.8010 11.8010 13.2721 13.2721 13.3076 13.3076 13.7016 13.7016 14.3705 14.3705 14.3991 14.3991 14.5395 14.5395 14.9790 14.9790 15.0307 15.0307 15.3993 15.3993 15.8722 15.8722 16.0564 16.0564 16.8713 16.8713 18.0626 18.0626 18.7503 18.7503 18.8118 18.8118 19.2989 19.2989 19.8577 19.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 4818 PWs) bands (ev): -39.7216 -39.7216 -16.3996 -16.3996 -15.7484 -15.7484 -15.7445 -15.7445 10.9249 10.9249 11.1879 11.1879 11.5421 11.5421 11.6788 11.6788 13.3059 13.3059 13.3917 13.3917 14.1221 14.1221 14.3604 14.3604 14.5393 14.5393 14.7273 14.7273 15.1328 15.1328 15.3164 15.3164 15.4653 15.4653 15.9237 15.9237 16.2240 16.2240 16.7198 16.7198 17.8837 17.8837 18.9363 18.9363 19.0639 19.0639 19.1988 19.1988 19.6426 19.6426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 4804 PWs) bands (ev): -39.7216 -39.7216 -16.3990 -16.3990 -15.7475 -15.7475 -15.7449 -15.7449 10.9803 10.9803 11.0678 11.0678 11.0935 11.0935 11.4848 11.4848 13.3890 13.3890 13.4473 13.4473 14.3347 14.3347 14.4073 14.4073 14.6286 14.6286 14.7766 14.7766 15.2810 15.2810 15.5896 15.5896 16.2003 16.2003 16.2526 16.2526 16.2651 16.2651 17.0491 17.0491 17.6937 17.6937 18.9925 18.9925 19.0256 19.0256 19.3078 19.3078 19.7632 19.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 4776 PWs) bands (ev): -39.7217 -39.7217 -16.3978 -16.3978 -15.7455 -15.7455 -15.7455 -15.7455 10.7748 10.7748 10.8647 10.8647 10.8647 10.8647 11.2669 11.2669 13.4060 13.4060 13.4060 13.4060 14.3122 14.3122 14.5976 14.5976 14.5976 14.5976 14.8902 14.8902 15.4858 15.4858 15.4858 15.4858 17.2341 17.2341 17.3230 17.3230 17.3230 17.3230 17.7012 17.7012 18.1702 18.1702 18.1702 18.1702 18.1832 18.1832 19.1795 19.1795 19.8620 19.8620 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.5373 ev ! total energy = -311.14141936 Ry Harris-Foulkes estimate = -311.14141937 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.25323047 Ry hartree contribution = 33.68609796 Ry xc contribution = -85.60321299 Ry ewald contribution = -275.47749566 Ry smearing contrib. (-TS) = -0.00003914 Ry convergence has been achieved in 12 iterations Writing output data file TiPt3.save init_run : 1.20s CPU 1.27s WALL ( 1 calls) electrons : 35.35s CPU 35.92s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.05s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.42s CPU 30.91s WALL ( 12 calls) sum_band : 4.14s CPU 4.19s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.71s CPU 0.72s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 500 calls) cegterg : 29.14s CPU 29.52s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.76s WALL ( 240 calls) addusdens : 0.26s CPU 0.26s WALL ( 12 calls) Called by *egterg: h_psi : 18.94s CPU 19.31s WALL ( 1309 calls) s_psi : 0.86s CPU 0.86s WALL ( 1309 calls) g_psi : 0.04s CPU 0.04s WALL ( 1049 calls) cdiaghg : 7.32s CPU 7.45s WALL ( 1289 calls) cegterg:over : 0.92s CPU 0.93s WALL ( 1049 calls) cegterg:upda : 0.91s CPU 0.85s WALL ( 1049 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 276 calls) cdiaghg:chol : 0.43s CPU 0.44s WALL ( 1289 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 1289 calls) cdiaghg:para : 0.46s CPU 0.45s WALL ( 2578 calls) Called by h_psi: h_psi:vloc : 16.68s CPU 16.96s WALL ( 1309 calls) h_psi:vnl : 2.22s CPU 2.30s WALL ( 1309 calls) add_vuspsi : 1.18s CPU 1.20s WALL ( 1309 calls) General routines calbec : 1.27s CPU 1.37s WALL ( 1549 calls) fft : 0.09s CPU 0.11s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 18.43s CPU 18.59s WALL ( 172780 calls) interpolate : 0.05s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 6.33s CPU 6.40s WALL ( 173267 calls) PWSCF : 38.45s CPU 39.86s WALL This run was terminated on: 21: 7:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=