Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13: 0 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 47 20 6 1471 398 68 Max 49 21 7 1474 421 71 Sum 1709 725 221 52971 14771 2469 bravais-lattice index = 14 lattice parameter (alat) = 7.0487 a.u. unit-cell volume = 350.2055 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 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)= 7.048678 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 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 Fe 8.00 55.84500 Fe( 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 52971 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 14771 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 112, 42) NL pseudopotentials 0.12 Mb ( 56, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1472) G-vector shells 0.00 Mb ( 342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 112, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 33.99822, renormalised to 34.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 35.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.7 secs total energy = -247.93132973 Ry Harris-Foulkes estimate = -248.97372824 Ry estimated scf accuracy < 1.25472935 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 5.4 secs total energy = -247.83315490 Ry Harris-Foulkes estimate = -250.80780771 Ry estimated scf accuracy < 9.83911912 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 6.9 secs total energy = -248.76694174 Ry Harris-Foulkes estimate = -248.87894419 Ry estimated scf accuracy < 0.31833603 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.9 secs total energy = -248.80391527 Ry Harris-Foulkes estimate = -248.81993810 Ry estimated scf accuracy < 0.07039920 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.5 total cpu time spent up to now is 9.0 secs total energy = -248.81369559 Ry Harris-Foulkes estimate = -248.81492023 Ry estimated scf accuracy < 0.00248937 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 7.2 total cpu time spent up to now is 11.1 secs total energy = -248.81604081 Ry Harris-Foulkes estimate = -248.81812299 Ry estimated scf accuracy < 0.00602738 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 2.8 total cpu time spent up to now is 12.3 secs total energy = -248.81739811 Ry Harris-Foulkes estimate = -248.81783472 Ry estimated scf accuracy < 0.00362125 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 13.1 secs total energy = -248.81721360 Ry Harris-Foulkes estimate = -248.81750274 Ry estimated scf accuracy < 0.00108365 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 2.5 total cpu time spent up to now is 14.1 secs total energy = -248.81741861 Ry Harris-Foulkes estimate = -248.81742971 Ry estimated scf accuracy < 0.00012932 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 4.3 total cpu time spent up to now is 15.4 secs total energy = -248.81742075 Ry Harris-Foulkes estimate = -248.81744941 Ry estimated scf accuracy < 0.00013918 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 1.6 total cpu time spent up to now is 16.3 secs total energy = -248.81743401 Ry Harris-Foulkes estimate = -248.81743338 Ry estimated scf accuracy < 0.00000289 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 4.5 total cpu time spent up to now is 17.9 secs total energy = -248.81743539 Ry Harris-Foulkes estimate = -248.81743586 Ry estimated scf accuracy < 0.00000744 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 18.7 secs total energy = -248.81743495 Ry Harris-Foulkes estimate = -248.81743546 Ry estimated scf accuracy < 0.00000415 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 1.2 total cpu time spent up to now is 19.6 secs total energy = -248.81743505 Ry Harris-Foulkes estimate = -248.81743509 Ry estimated scf accuracy < 0.00000102 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 1.8 total cpu time spent up to now is 20.5 secs total energy = -248.81743505 Ry Harris-Foulkes estimate = -248.81743508 Ry estimated scf accuracy < 0.00000066 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.1 total cpu time spent up to now is 21.4 secs total energy = -248.81743508 Ry Harris-Foulkes estimate = -248.81743508 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-10, avg # of iterations = 2.1 total cpu time spent up to now is 22.4 secs total energy = -248.81743508 Ry Harris-Foulkes estimate = -248.81743509 Ry estimated scf accuracy < 0.00000018 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 2.8 total cpu time spent up to now is 23.4 secs total energy = -248.81743514 Ry Harris-Foulkes estimate = -248.81743510 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 4.2 total cpu time spent up to now is 25.1 secs total energy = -248.81743508 Ry Harris-Foulkes estimate = -248.81743518 Ry estimated scf accuracy < 0.00000062 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 3.8 total cpu time spent up to now is 26.5 secs total energy = -248.81743511 Ry Harris-Foulkes estimate = -248.81743511 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 1.0 total cpu time spent up to now is 27.4 secs total energy = -248.81743511 Ry Harris-Foulkes estimate = -248.81743511 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 28.2 secs total energy = -248.81743511 Ry Harris-Foulkes estimate = -248.81743511 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 29.0 secs total energy = -248.81743511 Ry Harris-Foulkes estimate = -248.81743511 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 29.9 secs total energy = -248.81743511 Ry Harris-Foulkes estimate = -248.81743511 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 1.0 total cpu time spent up to now is 30.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): 4.8464 4.8464 7.7903 7.7903 7.7903 7.7903 8.8327 8.8327 8.8327 8.8327 9.1546 9.1546 9.8182 9.8182 11.9401 11.9401 11.9401 11.9401 12.1311 12.1311 13.3165 13.3165 13.3165 13.3165 14.1610 14.1610 14.1610 14.1610 14.2630 14.2630 14.4742 14.4742 14.4853 14.4853 14.4853 14.4853 14.6057 14.6057 14.6057 14.6057 14.7711 14.7711 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 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 0.1429 ( 1847 PWs) bands (ev): 5.1004 5.1004 7.8907 7.8907 7.9247 7.9247 8.9169 8.9169 8.9296 8.9296 9.2483 9.2483 9.9066 9.9066 11.8746 11.8746 11.9939 11.9939 12.1651 12.1651 13.1685 13.1685 13.3534 13.3534 13.5467 13.5467 13.7364 13.7364 14.0764 14.0764 14.1023 14.1023 14.1870 14.1870 14.3057 14.3057 14.4631 14.4631 14.5152 14.5152 14.6195 14.6195 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 0.3033 0.3033 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 0.2857 ( 1839 PWs) bands (ev): 5.8107 5.8107 8.1318 8.1318 8.2294 8.2294 9.1346 9.1346 9.1523 9.1523 9.5094 9.5094 10.1473 10.1473 11.6503 11.6503 11.9618 11.9618 12.2333 12.2333 12.6431 12.6431 12.7324 12.7324 12.7888 12.7888 13.3354 13.3354 13.4587 13.4587 13.7258 13.7258 13.7624 13.7624 13.8816 13.8816 13.9317 13.9317 14.1357 14.1357 14.5123 14.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4858 0.4858 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 1836 PWs) bands (ev): 6.7082 6.7082 8.3439 8.3439 8.3584 8.3584 9.2143 9.2143 9.3497 9.3497 9.8223 9.8223 10.5887 10.5887 11.3798 11.3798 11.4307 11.4307 11.7146 11.7146 11.7444 11.7444 12.7288 12.7288 12.8444 12.8444 12.8757 12.8757 13.3236 13.3236 13.3632 13.3632 13.3986 13.3986 13.4367 13.4367 13.6685 13.6685 13.9409 13.9409 14.5117 14.5117 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 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 1845 PWs) bands (ev): 5.3493 5.3493 7.9878 7.9878 8.0564 8.0564 8.9887 8.9887 9.0218 9.0218 9.3392 9.3392 9.9904 9.9904 11.7851 11.7851 12.0357 12.0357 12.2127 12.2127 12.9887 12.9887 13.1949 13.1949 13.3387 13.3387 13.3931 13.3931 13.5236 13.5236 13.9617 13.9617 14.0484 14.0484 14.1275 14.1275 14.3619 14.3619 14.3812 14.3812 14.4517 14.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1429 0.2857 ( 1855 PWs) bands (ev): 6.0456 6.0456 8.2087 8.2087 8.3630 8.3630 9.1641 9.1641 9.2451 9.2451 9.5810 9.5810 10.2086 10.2086 11.5690 11.5690 11.8794 11.8794 12.2049 12.2049 12.4551 12.4551 12.5862 12.5862 12.6926 12.6926 12.9722 12.9722 13.4824 13.4824 13.6303 13.6303 13.7563 13.7563 13.8846 13.8846 13.9426 13.9426 14.3448 14.3448 14.3774 14.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 1846 PWs) bands (ev): 6.9364 6.9364 8.3500 8.3500 8.5081 8.5081 9.2501 9.2501 9.4280 9.4280 9.8373 9.8373 10.6232 10.6232 11.2503 11.2503 11.4358 11.4358 11.6536 11.6536 11.7675 11.7675 12.3980 12.3980 12.8323 12.8323 12.9591 12.9591 13.2797 13.2797 13.3772 13.3772 13.4176 13.4176 13.4712 13.4712 13.8166 13.8166 14.1483 14.1483 14.3444 14.3445 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 1851 PWs) bands (ev): 6.6964 6.6964 8.3511 8.3511 8.6920 8.6920 9.2462 9.2462 9.4861 9.4861 9.7464 9.7464 10.3337 10.3337 11.4115 11.4115 11.5638 11.5638 12.0007 12.0007 12.1823 12.1823 12.2618 12.2618 12.5660 12.5660 12.7178 12.7178 13.4129 13.4129 13.5504 13.5504 13.6391 13.6391 13.8067 13.8067 13.8745 13.8745 13.9234 13.9234 14.1248 14.1248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 1854 PWs) bands (ev): 7.5365 7.5365 8.3526 8.3526 8.8257 8.8257 9.3994 9.3994 9.6715 9.6715 9.9029 9.9029 10.5579 10.5579 11.2359 11.2359 11.4416 11.4416 11.4821 11.4821 11.7527 11.7527 12.0984 12.0984 12.5847 12.5847 12.8905 12.8905 13.2059 13.2059 13.3107 13.3107 13.3346 13.3346 13.4025 13.4025 13.8450 13.8450 14.0123 14.0123 14.2360 14.2360 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 1844 PWs) bands (ev): 8.1199 8.1199 8.3549 8.3549 9.1202 9.1202 9.6273 9.6273 9.9251 9.9251 10.0359 10.0359 10.4064 10.4064 11.0935 11.0935 11.4997 11.4997 11.5531 11.5531 11.6750 11.6750 11.9709 11.9709 12.0625 12.0625 13.0347 13.0347 13.0724 13.0724 13.1247 13.1247 13.1265 13.1265 13.3517 13.3517 13.4896 13.4896 13.6816 13.6816 14.8516 14.8516 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 0.9605 0.9605 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 1845 PWs) bands (ev): 5.5909 5.5909 8.0753 8.0753 8.1852 8.1852 9.0307 9.0307 9.1189 9.1189 9.4377 9.4377 10.0668 10.0668 11.6602 11.6602 12.0857 12.0857 12.2665 12.2665 12.7065 12.7065 13.0625 13.0625 13.1387 13.1387 13.2381 13.2381 13.2800 13.2800 13.7801 13.7801 13.7919 13.7919 13.8812 13.8812 14.3517 14.3517 14.4140 14.4140 14.5126 14.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0171 0.0171 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 1861 PWs) bands (ev): 6.2658 6.2658 8.2662 8.2662 8.4876 8.4876 9.1348 9.1348 9.3517 9.3517 9.6875 9.6875 10.2471 10.2471 11.4043 11.4043 11.9472 11.9472 12.1538 12.1538 12.3544 12.3544 12.4439 12.4439 12.5624 12.5624 13.0215 13.0215 13.2960 13.2960 13.5083 13.5083 13.5886 13.5886 13.6355 13.6355 14.2409 14.2409 14.3470 14.3470 14.4060 14.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 1845 PWs) bands (ev): 7.1371 7.1371 8.3624 8.3624 8.6118 8.6118 9.1695 9.1695 9.5244 9.5244 9.9500 9.9500 10.6020 10.6020 11.1577 11.1577 11.4847 11.4847 11.6294 11.6294 11.8388 11.8388 12.3492 12.3492 12.6346 12.6346 12.9786 12.9786 13.0516 13.0516 13.3483 13.3483 13.4074 13.4074 13.8102 13.8102 13.9635 13.9635 14.1298 14.1298 14.2652 14.2652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 1839 PWs) bands (ev): 6.8698 6.8698 8.3568 8.3568 8.7953 8.7953 9.1067 9.1067 9.6151 9.6151 9.8777 9.8777 10.2992 10.2992 11.2715 11.2715 11.7828 11.7828 12.0006 12.0006 12.1333 12.1333 12.2527 12.2527 12.4437 12.4437 12.7894 12.7894 13.1356 13.1356 13.3424 13.3424 13.3635 13.3635 13.7441 13.7441 14.1300 14.1300 14.2543 14.2543 14.2918 14.2918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1981 0.1981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 1842 PWs) bands (ev): 7.6462 7.6462 8.3330 8.3330 8.8119 8.8119 9.1791 9.1791 9.7289 9.7289 10.1154 10.1154 10.5748 10.5748 11.2684 11.2684 11.4509 11.4509 11.6747 11.6747 11.9211 11.9211 12.1582 12.1582 12.4679 12.4679 12.7037 12.7037 12.8933 12.8933 13.1401 13.1401 13.4465 13.4465 13.8555 13.8555 14.0364 14.0364 14.1424 14.1424 14.1726 14.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 1840 PWs) bands (ev): 8.0953 8.0953 8.3543 8.3543 8.8664 8.8664 9.2311 9.2311 9.8662 9.8662 10.3753 10.3753 10.8333 10.8333 11.2127 11.2127 11.5981 11.5981 11.7683 11.7683 11.8860 11.8860 12.0257 12.0257 12.0809 12.0809 12.6718 12.6718 12.7633 12.7633 12.8945 12.8945 13.4649 13.4649 13.6943 13.6943 13.7735 13.7735 13.9066 13.9066 14.7580 14.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9058 0.9058 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 1848 PWs) bands (ev): 7.3219 7.3219 8.3153 8.3153 8.8849 8.8849 9.1185 9.1185 9.8086 9.8086 9.8666 9.8666 10.4785 10.4785 11.3998 11.3998 11.9117 11.9117 11.9635 11.9635 12.0824 12.0824 12.2916 12.2916 12.3736 12.3736 12.6218 12.6218 12.6725 12.6725 13.0117 13.0117 13.6008 13.6008 13.7003 13.7003 14.2500 14.2500 14.3490 14.3490 14.4305 14.4305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8609 0.8609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 1829 PWs) bands (ev): 7.8671 7.8671 8.2287 8.2287 8.6556 8.6556 9.1715 9.1715 9.7424 9.7424 10.2394 10.2394 10.9653 10.9653 11.4919 11.4919 11.6909 11.6909 11.9806 11.9806 12.1579 12.1579 12.2946 12.2946 12.3392 12.3392 12.4684 12.4684 12.5105 12.5105 12.8250 12.8250 13.8466 13.8466 14.0097 14.0097 14.1658 14.1658 14.2659 14.2659 14.3192 14.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 1840 PWs) bands (ev): 8.0010 8.0010 8.1416 8.1416 8.5725 8.5725 8.9878 8.9878 9.9635 9.9635 10.4500 10.4500 11.4400 11.4400 11.7509 11.7509 11.9590 11.9590 12.0930 12.0930 12.1416 12.1416 12.2914 12.2914 12.3633 12.3633 12.4893 12.4893 12.5428 12.5428 12.6032 12.6032 13.8703 13.8703 14.0483 14.0483 14.1787 14.1787 14.2108 14.2108 14.4858 14.4858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 1853 PWs) bands (ev): 7.9065 7.9065 7.9307 7.9307 8.3734 8.3734 8.8909 8.8909 10.3040 10.3040 10.3770 10.3770 11.7700 11.7700 11.9374 11.9374 12.0733 12.0733 12.2528 12.2528 12.2694 12.2694 12.4019 12.4019 12.4861 12.4861 12.9355 12.9355 13.0854 13.0854 13.1039 13.1039 14.1262 14.1262 14.1447 14.1447 14.2972 14.2972 14.3098 14.3098 14.3848 14.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7251 ev ! total energy = -248.81743510 Ry Harris-Foulkes estimate = -248.81743511 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 25.65469087 Ry hartree contribution = 30.11180531 Ry xc contribution = -115.64191681 Ry ewald contribution = -188.94173897 Ry smearing contrib. (-TS) = -0.00027549 Ry convergence has been achieved in 25 iterations Writing output data file Fe3Pt.save init_run : 0.60s CPU 0.67s WALL ( 1 calls) electrons : 27.15s CPU 27.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.43s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.19s CPU 20.89s WALL ( 25 calls) sum_band : 5.12s CPU 5.18s WALL ( 25 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 26 calls) v_h : 0.00s CPU 0.01s WALL ( 26 calls) v_xc : 0.07s CPU 0.08s WALL ( 26 calls) newd : 1.74s CPU 1.75s WALL ( 26 calls) mix_rho : 0.04s CPU 0.05s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 1020 calls) cegterg : 19.10s CPU 19.52s WALL ( 500 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.03s WALL ( 500 calls) addusdens : 0.91s CPU 0.91s WALL ( 25 calls) Called by *egterg: h_psi : 9.69s CPU 10.00s WALL ( 1774 calls) s_psi : 1.06s CPU 1.16s WALL ( 1774 calls) g_psi : 0.01s CPU 0.02s WALL ( 1254 calls) cdiaghg : 7.05s CPU 6.99s WALL ( 1754 calls) cegterg:over : 0.52s CPU 0.53s WALL ( 1254 calls) cegterg:upda : 0.30s CPU 0.36s WALL ( 1254 calls) cegterg:last : 0.20s CPU 0.19s WALL ( 518 calls) cdiaghg:chol : 0.43s CPU 0.40s WALL ( 1754 calls) cdiaghg:inve : 0.13s CPU 0.17s WALL ( 1754 calls) cdiaghg:para : 0.44s CPU 0.44s WALL ( 3508 calls) Called by h_psi: h_psi:vloc : 7.24s CPU 7.65s WALL ( 1774 calls) h_psi:vnl : 2.42s CPU 2.33s WALL ( 1774 calls) add_vuspsi : 1.38s CPU 1.31s WALL ( 1774 calls) General routines calbec : 1.38s CPU 1.36s WALL ( 2274 calls) fft : 0.17s CPU 0.18s WALL ( 790 calls) ffts : 0.00s CPU 0.02s WALL ( 204 calls) fftw : 7.78s CPU 8.35s WALL ( 258564 calls) interpolate : 0.05s CPU 0.06s WALL ( 204 calls) Parallel routines fft_scatter : 4.80s CPU 5.33s WALL ( 259558 calls) PWSCF : 30.05s CPU 32.02s WALL This run was terminated on: 18:13:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=