Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:42 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 34 25 7 924 582 97 Max 35 26 8 931 596 102 Sum 1245 933 285 33371 21247 3575 bravais-lattice index = 14 lattice parameter (alat) = 6.0320 a.u. unit-cell volume = 219.4750 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 6.032005 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 33371 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 21247 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 168, 30) NL pseudopotentials 0.09 Mb ( 84, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 926) G-vector shells 0.00 Mb ( 224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 168, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 21.88789, renormalised to 22.00000 Starting wfc are 18 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 19.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 total cpu time spent up to now is 4.6 secs total energy = -180.47263304 Ry Harris-Foulkes estimate = -180.73715531 Ry estimated scf accuracy < 0.35836596 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.5 total cpu time spent up to now is 6.1 secs total energy = -180.44742244 Ry Harris-Foulkes estimate = -180.94572708 Ry estimated scf accuracy < 1.32692423 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.1 total cpu time spent up to now is 7.4 secs total energy = -180.64302537 Ry Harris-Foulkes estimate = -180.67541664 Ry estimated scf accuracy < 0.08883774 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 2.9 total cpu time spent up to now is 8.6 secs total energy = -180.66081019 Ry Harris-Foulkes estimate = -180.66615938 Ry estimated scf accuracy < 0.01629443 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 3.4 total cpu time spent up to now is 9.9 secs total energy = -180.66497969 Ry Harris-Foulkes estimate = -180.66611990 Ry estimated scf accuracy < 0.00337756 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 2.9 total cpu time spent up to now is 11.1 secs total energy = -180.66582202 Ry Harris-Foulkes estimate = -180.66580984 Ry estimated scf accuracy < 0.00030723 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.5 total cpu time spent up to now is 12.4 secs total energy = -180.66572615 Ry Harris-Foulkes estimate = -180.66586321 Ry estimated scf accuracy < 0.00054409 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.5 total cpu time spent up to now is 13.4 secs total energy = -180.66578498 Ry Harris-Foulkes estimate = -180.66578577 Ry estimated scf accuracy < 0.00000301 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.7 total cpu time spent up to now is 15.2 secs total energy = -180.66579044 Ry Harris-Foulkes estimate = -180.66579061 Ry estimated scf accuracy < 0.00000175 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 16.1 secs total energy = -180.66579014 Ry Harris-Foulkes estimate = -180.66579048 Ry estimated scf accuracy < 0.00000076 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 17.4 secs total energy = -180.66579035 Ry Harris-Foulkes estimate = -180.66579049 Ry estimated scf accuracy < 0.00000074 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 1.4 total cpu time spent up to now is 18.3 secs total energy = -180.66579037 Ry Harris-Foulkes estimate = -180.66579039 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 2.9 total cpu time spent up to now is 19.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -41.7570 -41.7570 -18.3553 -18.3553 -17.6930 -17.6930 -17.6930 -17.6930 7.2451 7.2451 10.1793 10.1793 10.1793 10.1793 12.6956 12.6956 12.6956 12.6956 13.3799 13.3799 16.5371 16.5371 16.5371 16.5371 18.0411 18.0411 18.0411 18.0411 18.2273 18.2273 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 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 0.1250 ( 2637 PWs) bands (ev): -41.7549 -41.7549 -18.3620 -18.3620 -17.7085 -17.7085 -17.6919 -17.6919 7.5348 7.5348 10.2850 10.2850 10.3531 10.3531 12.6419 12.6419 12.7204 12.7204 13.3720 13.3720 16.3324 16.3324 16.5950 16.5950 17.5831 17.5831 17.7207 17.7207 18.0085 18.0085 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 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 0.2500 ( 2669 PWs) bands (ev): -41.7499 -41.7499 -18.3797 -18.3797 -17.7441 -17.7441 -17.6893 -17.6893 8.3297 8.3297 10.5658 10.5658 10.8089 10.8089 12.5212 12.5212 12.7439 12.7439 13.4179 13.4179 15.8049 15.8049 16.5389 16.5389 16.8574 16.8574 16.9572 16.9572 17.7017 17.7017 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 2653 PWs) bands (ev): -41.7449 -41.7449 -18.3998 -18.3998 -17.7768 -17.7768 -17.6867 -17.6867 9.3248 9.3248 10.8945 10.8945 11.4145 11.4145 12.3875 12.3875 12.7332 12.7332 13.5609 13.5609 15.2008 15.2008 15.8906 15.8906 16.2616 16.2616 16.3572 16.3572 17.3896 17.3896 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 0.2635 0.2635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -41.7428 -41.7428 -18.4089 -18.4089 -17.7895 -17.7895 -17.6857 -17.6857 9.8172 9.8172 11.0495 11.0495 12.0067 12.0067 12.1240 12.1240 12.7324 12.7324 13.6520 13.6520 14.9085 14.9085 15.2467 15.2467 15.9848 15.9848 16.1393 16.1393 17.2527 17.2527 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 2650 PWs) bands (ev): -41.7529 -41.7529 -18.3682 -18.3682 -17.7158 -17.7158 -17.6986 -17.6986 7.8139 7.8139 10.4066 10.4066 10.4975 10.4975 12.5871 12.5871 12.6676 12.6676 13.3719 13.3719 16.3188 16.3188 16.5397 16.5397 17.1375 17.1375 17.3054 17.3054 18.1248 18.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 2665 PWs) bands (ev): -41.7480 -41.7480 -18.3846 -18.3846 -17.7478 -17.7478 -17.6983 -17.6983 8.5702 8.5702 10.6568 10.6568 10.9315 10.9315 12.4452 12.4452 12.5877 12.5877 13.3578 13.3578 15.9601 15.9601 16.3628 16.3628 16.7043 16.7043 16.7680 16.7680 17.9707 17.9707 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 2660 PWs) bands (ev): -41.7431 -41.7431 -18.4033 -18.4033 -17.7796 -17.7796 -17.6954 -17.6954 9.4961 9.4961 10.9346 10.9346 11.3635 11.3635 12.3111 12.3111 12.7239 12.7239 13.3092 13.3092 15.4549 15.4549 15.7323 15.7323 16.4942 16.4942 16.5940 16.5940 17.6330 17.6330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 2658 PWs) bands (ev): -41.7410 -41.7410 -18.4117 -18.4117 -17.7920 -17.7920 -17.6942 -17.6942 9.9571 9.9571 11.0767 11.0767 11.4452 11.4452 12.2954 12.2954 13.0426 13.0426 13.2997 13.2997 15.0441 15.0441 15.3329 15.3329 16.3174 16.3174 16.5494 16.5494 17.4311 17.4311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2660 PWs) bands (ev): -41.7434 -41.7434 -18.3976 -18.3976 -17.7664 -17.7664 -17.7085 -17.7085 9.1696 9.1696 10.7596 10.7596 11.3539 11.3539 12.2217 12.2217 12.4724 12.4724 13.1272 13.1272 16.0115 16.0115 16.1839 16.1839 16.6020 16.6020 16.7447 16.7447 18.1910 18.1910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 2650 PWs) bands (ev): -41.7388 -41.7388 -18.4129 -18.4129 -17.7922 -17.7922 -17.7090 -17.7090 9.7852 9.7852 10.7189 10.7189 11.7123 11.7123 12.0744 12.0744 12.7246 12.7246 13.1398 13.1398 15.6034 15.6034 16.1138 16.1138 16.6905 16.6905 17.0792 17.0792 18.0684 18.0684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2634 PWs) bands (ev): -41.7369 -41.7369 -18.4199 -18.4199 -17.8032 -17.8032 -17.7081 -17.7081 10.0696 10.0696 10.6186 10.6186 11.7095 11.7095 12.1218 12.1218 12.6517 12.6517 14.0478 14.0478 14.9060 14.9060 16.0578 16.0578 16.6863 16.6863 17.3925 17.3925 17.8329 17.8329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 2650 PWs) bands (ev): -41.7345 -41.7345 -18.4246 -18.4246 -17.8114 -17.8114 -17.7134 -17.7134 9.9278 9.9278 10.3568 10.3568 11.7201 11.7201 12.1259 12.1259 13.0871 13.0871 13.6607 13.6607 15.8287 15.8287 16.3772 16.3772 16.6835 16.6835 17.6729 17.6729 18.2934 18.2934 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 0.9714 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 2648 PWs) bands (ev): -41.7327 -41.7327 -18.4301 -18.4301 -17.8203 -17.8203 -17.7136 -17.7136 9.9992 9.9992 10.1645 10.1645 11.6240 11.6240 12.0210 12.0210 13.4046 13.4046 14.8332 14.8332 15.1690 15.1690 16.5086 16.5086 16.7620 16.7620 18.0433 18.0433 18.2220 18.2220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2680 PWs) bands (ev): -41.7309 -41.7309 -18.4350 -18.4350 -17.8285 -17.8285 -17.7141 -17.7141 9.9500 9.9500 10.0018 10.0018 11.5123 11.5123 11.8893 11.8893 14.3899 14.3899 15.0306 15.0306 15.4315 15.4315 16.2277 16.2277 16.9413 16.9413 18.0245 18.0245 18.2628 18.2628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 2650 PWs) bands (ev): -41.7509 -41.7509 -18.3739 -18.3739 -17.7163 -17.7163 -17.7116 -17.7116 8.0875 8.0875 10.5606 10.5606 10.5968 10.5968 12.5303 12.5303 12.5775 12.5775 13.3192 13.3192 16.3828 16.3828 16.4623 16.4623 16.6782 16.6782 17.6789 17.6789 17.6794 17.6794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 2662 PWs) bands (ev): -41.7461 -41.7461 -18.3893 -18.3893 -17.7490 -17.7490 -17.7098 -17.7098 8.8212 8.8212 10.7829 10.7829 11.0064 11.0064 12.3501 12.3501 12.4807 12.4807 13.1668 13.1668 16.0998 16.0998 16.3814 16.3814 16.6424 16.6424 16.9172 16.9172 17.7424 17.7424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 2664 PWs) bands (ev): -41.7413 -41.7413 -18.4069 -18.4069 -17.7810 -17.7810 -17.7059 -17.7059 9.7049 9.7049 11.0024 11.0024 11.3093 11.3093 12.1732 12.1732 12.7160 12.7160 13.0893 13.0893 15.6955 15.6955 15.8888 15.8888 16.3256 16.3256 16.9404 16.9404 17.6662 17.6662 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 0.2905 0.2905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 2658 PWs) bands (ev): -41.7393 -41.7393 -18.4148 -18.4148 -17.7935 -17.7935 -17.7043 -17.7043 10.1582 10.1582 11.0633 11.0633 11.3000 11.3000 12.1208 12.1208 12.9274 12.9274 13.4366 13.4366 15.0474 15.0474 15.6059 15.6059 16.1124 16.1124 17.2540 17.2540 17.5691 17.5691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 2657 PWs) bands (ev): -41.7415 -41.7415 -18.4020 -18.4020 -17.7642 -17.7642 -17.7236 -17.7236 9.4460 9.4460 10.9092 10.9092 11.3440 11.3440 12.1235 12.1235 12.4012 12.4012 12.8193 12.8193 16.2326 16.2326 16.4094 16.4094 16.6315 16.6315 16.9280 16.9280 17.7376 17.7376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 2659 PWs) bands (ev): -41.7369 -41.7369 -18.4169 -18.4169 -17.7909 -17.7909 -17.7233 -17.7233 10.0691 10.0691 10.8384 10.8384 11.5675 11.5675 12.0201 12.0201 12.5328 12.5328 13.0690 13.0690 15.7779 15.7779 16.2380 16.2380 16.5346 16.5346 17.5097 17.5097 17.7803 17.7803 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 2648 PWs) bands (ev): -41.7350 -41.7350 -18.4237 -18.4237 -17.8023 -17.8023 -17.7220 -17.7220 10.3632 10.3632 10.6954 10.6954 11.5455 11.5455 12.0328 12.0328 12.5118 12.5118 14.0779 14.0779 14.9238 14.9238 16.2088 16.2088 16.3207 16.3207 17.8087 17.8087 18.1597 18.1597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 2650 PWs) bands (ev): -41.7326 -41.7326 -18.4289 -18.4289 -17.8096 -17.8096 -17.7293 -17.7293 10.2149 10.2149 10.5055 10.5055 11.6149 11.6149 12.0142 12.0142 13.0359 13.0359 13.5188 13.5188 15.7764 15.7764 16.2100 16.2100 16.7983 16.7983 17.8916 17.8916 18.2004 18.2004 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 2644 PWs) bands (ev): -41.7308 -41.7308 -18.4345 -18.4345 -17.8189 -17.8189 -17.7296 -17.7296 10.2701 10.2701 10.3297 10.3297 11.5402 11.5402 11.9287 11.9287 13.3288 13.3288 14.8128 14.8128 14.9335 14.9335 16.1272 16.1272 16.8759 16.8759 17.9605 17.9605 18.8046 18.8046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 2644 PWs) bands (ev): -41.7290 -41.7290 -18.4396 -18.4396 -17.8272 -17.8272 -17.7305 -17.7305 10.1389 10.1389 10.2627 10.2627 11.4582 11.4582 11.8126 11.8126 14.4044 14.4044 14.9176 14.9176 15.1559 15.1559 15.6583 15.6583 17.0713 17.0713 18.0343 18.0343 18.9634 18.9634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2671 PWs) bands (ev): -41.7370 -41.7370 -18.4138 -18.4138 -17.7608 -17.7608 -17.7563 -17.7563 10.1239 10.1239 11.1527 11.1527 11.3259 11.3259 12.0363 12.0363 12.3391 12.3391 12.3551 12.3551 16.3383 16.3383 16.4172 16.4172 17.1337 17.1337 17.1397 17.1397 17.4892 17.4892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 2645 PWs) bands (ev): -41.7325 -41.7325 -18.4277 -18.4277 -17.7910 -17.7910 -17.7530 -17.7530 10.6075 10.6075 11.1438 11.1438 11.3159 11.3159 11.9775 11.9775 12.2482 12.2482 13.0357 13.0357 15.8697 15.8697 16.1697 16.1697 16.8509 16.8509 17.6051 17.6051 18.3552 18.3552 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 0.6244 0.6244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2644 PWs) bands (ev): -41.7307 -41.7307 -18.4340 -18.4340 -17.8036 -17.8036 -17.7508 -17.7508 10.6428 10.6428 11.1700 11.1700 11.2756 11.2756 11.9461 11.9461 12.2889 12.2889 14.2016 14.2016 14.8790 14.8790 16.0236 16.0236 16.7772 16.7772 17.8245 17.8245 19.2220 19.2220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 2648 PWs) bands (ev): -41.7281 -41.7281 -18.4403 -18.4403 -17.8054 -17.8054 -17.7662 -17.7662 10.6300 10.6300 11.0077 11.0077 11.5911 11.5911 11.8171 11.8171 12.9167 12.9167 13.2612 13.2612 15.6607 15.6607 15.8921 15.8921 17.2126 17.2126 17.7367 17.7367 19.2674 19.2674 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 0.2430 0.2430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 2636 PWs) bands (ev): -41.7263 -41.7263 -18.4461 -18.4461 -17.8156 -17.8156 -17.7667 -17.7667 10.5432 10.5432 10.9601 10.9601 11.5723 11.5723 11.7868 11.7868 13.1243 13.1243 14.4487 14.4487 14.8203 14.8203 15.7408 15.7408 17.2719 17.2719 17.9269 17.9269 20.0481 20.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2652 PWs) bands (ev): -41.7244 -41.7244 -18.4517 -18.4517 -17.8242 -17.8242 -17.7690 -17.7690 10.4642 10.4642 10.8863 10.8863 11.6076 11.6076 11.6463 11.6463 14.2979 14.2979 14.4398 14.4398 14.8655 14.8655 15.1540 15.1540 17.4268 17.4268 18.0559 18.0559 20.4428 20.4428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 2647 PWs) bands (ev): -41.7236 -41.7236 -18.4534 -18.4534 -17.8012 -17.8012 -17.8009 -17.8009 10.7557 10.7557 10.9764 10.9764 11.6110 11.6110 12.6200 12.6200 13.0206 13.0206 13.1326 13.1326 15.3737 15.3737 15.6138 15.6138 17.7045 17.7045 17.7393 17.7393 20.2210 20.2210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 2634 PWs) bands (ev): -41.7217 -41.7217 -18.4593 -18.4593 -17.8149 -17.8149 -17.7993 -17.7993 10.7290 10.7290 10.9398 10.9398 11.5635 11.5635 12.7408 12.7408 13.0215 13.0215 14.1739 14.1739 14.7550 14.7550 15.4203 15.4203 17.7267 17.7267 17.9711 17.9711 20.4905 20.4905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 2628 PWs) bands (ev): -41.7198 -41.7198 -18.4653 -18.4653 -17.8212 -17.8212 -17.8055 -17.8055 10.7528 10.7528 10.8950 10.8950 11.5349 11.5349 12.7685 12.7685 13.8620 13.8620 14.3165 14.3165 14.4968 14.4968 15.0173 15.0173 17.8678 17.8678 18.0775 18.0775 20.2218 20.2218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -41.7179 -41.7179 -18.4715 -18.4715 -17.8200 -17.8200 -17.8200 -17.8200 10.8409 10.8409 10.8409 10.8409 11.5253 11.5253 13.4496 13.4496 14.1379 14.1379 14.1379 14.1379 14.5100 14.5100 14.5100 14.5100 18.0865 18.0865 18.0865 18.0865 19.7277 19.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.8766 ev ! total energy = -180.66579038 Ry Harris-Foulkes estimate = -180.66579038 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.25733073 Ry hartree contribution = 27.24669626 Ry xc contribution = -37.97650824 Ry ewald contribution = -146.67845359 Ry smearing contrib. (-TS) = -0.00019407 Ry convergence has been achieved in 13 iterations Writing output data file TiPt.save init_run : 0.38s CPU 0.46s WALL ( 1 calls) electrons : 17.39s CPU 18.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.32s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.81s CPU 15.22s WALL ( 13 calls) sum_band : 2.13s CPU 2.16s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.03s WALL ( 14 calls) newd : 0.40s CPU 0.40s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 945 calls) cegterg : 14.08s CPU 14.32s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.46s WALL ( 455 calls) addusdens : 0.15s CPU 0.15s WALL ( 13 calls) Called by *egterg: h_psi : 7.82s CPU 7.92s WALL ( 1965 calls) s_psi : 0.21s CPU 0.26s WALL ( 1965 calls) g_psi : 0.02s CPU 0.03s WALL ( 1475 calls) cdiaghg : 5.05s CPU 5.24s WALL ( 1930 calls) cegterg:over : 0.38s CPU 0.41s WALL ( 1475 calls) cegterg:upda : 0.33s CPU 0.29s WALL ( 1475 calls) cegterg:last : 0.22s CPU 0.15s WALL ( 490 calls) cdiaghg:chol : 0.24s CPU 0.28s WALL ( 1930 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 1930 calls) cdiaghg:para : 0.41s CPU 0.35s WALL ( 3860 calls) Called by h_psi: h_psi:vloc : 6.76s CPU 7.03s WALL ( 1965 calls) h_psi:vnl : 1.05s CPU 0.87s WALL ( 1965 calls) add_vuspsi : 0.59s CPU 0.50s WALL ( 1965 calls) General routines calbec : 0.55s CPU 0.48s WALL ( 2420 calls) fft : 0.07s CPU 0.07s WALL ( 418 calls) ffts : 0.00s CPU 0.01s WALL ( 108 calls) fftw : 7.48s CPU 7.79s WALL ( 177892 calls) interpolate : 0.02s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 3.71s CPU 3.97s WALL ( 178418 calls) PWSCF : 19.58s CPU 21.18s WALL This run was terminated on: 21: 8: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=