Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:56 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 51 21 6 1639 449 74 Max 52 22 7 1643 459 77 Sum 1837 777 241 59085 16375 2721 bravais-lattice index = 14 lattice parameter (alat) = 7.3019 a.u. unit-cell volume = 389.3210 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 7.301901 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: 59085 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 16375 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 118, 46) NL pseudopotentials 0.12 Mb ( 59, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1643) G-vector shells 0.00 Mb ( 373) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 118, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 37.99894, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 3.8 secs total energy = -254.26025670 Ry Harris-Foulkes estimate = -256.93527173 Ry estimated scf accuracy < 3.11886878 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 5.4 total cpu time spent up to now is 5.9 secs total energy = -256.20808812 Ry Harris-Foulkes estimate = -266.82101181 Ry estimated scf accuracy < 39.12329354 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 4.6 total cpu time spent up to now is 7.5 secs total energy = -257.06469435 Ry Harris-Foulkes estimate = -257.18945826 Ry estimated scf accuracy < 9.11095934 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 1.1 total cpu time spent up to now is 8.5 secs total energy = -257.19587958 Ry Harris-Foulkes estimate = -257.08458788 Ry estimated scf accuracy < 6.88161533 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 9.4 secs total energy = -256.02949250 Ry Harris-Foulkes estimate = -257.21073742 Ry estimated scf accuracy < 9.01958575 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 2.6 total cpu time spent up to now is 10.5 secs total energy = -256.78512291 Ry Harris-Foulkes estimate = -256.79247646 Ry estimated scf accuracy < 1.41359682 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 1.1 total cpu time spent up to now is 11.5 secs total energy = -256.75829986 Ry Harris-Foulkes estimate = -256.79697249 Ry estimated scf accuracy < 1.39935000 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 12.4 secs total energy = -256.73495854 Ry Harris-Foulkes estimate = -256.76669162 Ry estimated scf accuracy < 0.85485687 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.1 total cpu time spent up to now is 13.3 secs total energy = -256.74684944 Ry Harris-Foulkes estimate = -256.74540104 Ry estimated scf accuracy < 0.35160732 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-04, avg # of iterations = 1.1 total cpu time spent up to now is 14.3 secs total energy = -256.76049950 Ry Harris-Foulkes estimate = -256.74818041 Ry estimated scf accuracy < 0.35015244 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.2 secs total energy = -256.69720501 Ry Harris-Foulkes estimate = -256.76456446 Ry estimated scf accuracy < 0.74090506 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.1 secs total energy = -256.73165699 Ry Harris-Foulkes estimate = -256.73285773 Ry estimated scf accuracy < 0.01969627 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-05, avg # of iterations = 3.7 total cpu time spent up to now is 17.4 secs total energy = -256.73594064 Ry Harris-Foulkes estimate = -256.73629269 Ry estimated scf accuracy < 0.01015998 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 1.9 total cpu time spent up to now is 18.4 secs total energy = -256.73566982 Ry Harris-Foulkes estimate = -256.73631777 Ry estimated scf accuracy < 0.00703516 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 19.4 secs total energy = -256.73604392 Ry Harris-Foulkes estimate = -256.73607132 Ry estimated scf accuracy < 0.00009784 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 4.5 total cpu time spent up to now is 21.3 secs total energy = -256.73615432 Ry Harris-Foulkes estimate = -256.73632926 Ry estimated scf accuracy < 0.00264584 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.5 total cpu time spent up to now is 22.4 secs total energy = -256.73617995 Ry Harris-Foulkes estimate = -256.73620332 Ry estimated scf accuracy < 0.00033498 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.3 secs total energy = -256.73616800 Ry Harris-Foulkes estimate = -256.73618584 Ry estimated scf accuracy < 0.00007997 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.1 total cpu time spent up to now is 24.4 secs total energy = -256.73617214 Ry Harris-Foulkes estimate = -256.73617412 Ry estimated scf accuracy < 0.00000776 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 3.7 total cpu time spent up to now is 26.1 secs total energy = -256.73617510 Ry Harris-Foulkes estimate = -256.73617513 Ry estimated scf accuracy < 0.00000052 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.5 total cpu time spent up to now is 27.2 secs total energy = -256.73617486 Ry Harris-Foulkes estimate = -256.73617513 Ry estimated scf accuracy < 0.00000044 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.8 total cpu time spent up to now is 28.5 secs total energy = -256.73617498 Ry Harris-Foulkes estimate = -256.73617500 Ry estimated scf accuracy < 0.00000009 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 29.6 secs total energy = -256.73617499 Ry Harris-Foulkes estimate = -256.73617499 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 2.6 total cpu time spent up to now is 30.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): 6.6292 6.6292 9.2461 9.2461 10.1137 10.1137 10.1137 10.1137 10.1587 10.1587 10.3406 10.3406 10.3406 10.3406 13.2430 13.2430 13.2430 13.2430 13.8839 13.8839 15.4521 15.4521 15.4521 15.4521 16.5798 16.5798 16.7762 16.7762 16.7762 16.7762 16.8117 16.8117 17.2363 17.2363 17.2363 17.2363 17.5443 17.5443 17.6819 17.6819 17.6819 17.6819 18.0706 18.0706 18.0706 18.0706 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 0.0574 0.0574 0.0574 0.0574 0.0045 0.0045 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 ( 2032 PWs) bands (ev): 6.8952 6.8952 9.4199 9.4199 10.2060 10.2060 10.2524 10.2524 10.3049 10.3049 10.4685 10.4685 10.5117 10.5117 13.1687 13.1687 13.2809 13.2809 13.8831 13.8831 15.2494 15.2494 15.4531 15.4531 15.8322 15.8322 15.8834 15.8834 16.4159 16.4159 16.6180 16.6180 16.8837 16.8837 16.9027 16.9027 17.2808 17.2808 17.3673 17.3673 17.4038 17.4038 17.4209 17.4209 19.5462 19.5462 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 2044 PWs) bands (ev): 7.6429 7.6429 9.8622 9.8622 10.3500 10.3500 10.5117 10.5117 10.7628 10.7628 10.9010 10.9010 11.0408 11.0408 12.9180 12.9180 13.2659 13.2659 13.7654 13.7654 14.3289 14.3289 14.6758 14.6758 14.7501 14.7501 15.3269 15.3269 15.5958 15.5958 15.7934 15.7934 16.4117 16.4117 16.4439 16.4439 16.5226 16.5226 16.8974 16.8974 17.2550 17.2550 17.3648 17.3648 21.4088 21.4088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 2056 PWs) bands (ev): 8.6108 8.6108 10.0958 10.0958 10.4550 10.4550 10.7616 10.7616 11.3983 11.3983 11.6213 11.6213 11.6290 11.6290 12.6255 12.6255 12.6580 12.6580 13.0512 13.0512 13.2581 13.2581 14.1340 14.1340 14.5759 14.5759 14.6034 14.6034 14.8817 14.8817 15.8418 15.8418 15.9010 15.9010 16.0547 16.0547 16.1559 16.1559 16.6127 16.6127 17.2175 17.2175 17.3548 17.3548 23.1369 23.1369 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2041 PWs) bands (ev): 7.1520 7.1520 9.5914 9.5914 10.3084 10.3084 10.3879 10.3879 10.4090 10.4090 10.5848 10.5848 10.7071 10.7071 13.0298 13.0298 13.3330 13.3330 13.9206 13.9206 14.9638 14.9638 15.1547 15.1547 15.2940 15.2940 15.5342 15.5342 16.0596 16.0596 16.3084 16.3084 16.5836 16.5836 16.7948 16.7948 17.0530 17.0530 17.1111 17.1111 17.2427 17.2427 18.6715 18.6715 18.9103 18.9103 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 0.0153 0.0153 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 ( 2040 PWs) bands (ev): 7.8757 7.8757 10.0333 10.0333 10.4898 10.4898 10.6136 10.6136 10.8205 10.8205 10.9800 10.9800 11.2295 11.2295 12.7286 12.7286 13.2884 13.2884 13.6094 13.6094 13.9008 13.9008 14.4274 14.4274 14.7283 14.7283 15.1267 15.1267 15.6752 15.6752 15.6987 15.6987 16.3162 16.3162 16.4256 16.4256 16.5686 16.5686 16.9221 16.9221 17.1578 17.1578 17.5064 17.5064 20.3935 20.3935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 2058 PWs) bands (ev): 8.8306 8.8306 10.2417 10.2417 10.6167 10.6167 10.8705 10.8705 11.3683 11.3683 11.5625 11.5625 11.7905 11.7905 12.3657 12.3657 12.5824 12.5824 12.9031 12.9031 13.3288 13.3288 13.9188 13.9188 14.5805 14.5805 14.7726 14.7726 15.0330 15.0330 15.4768 15.4768 15.9064 15.9064 16.1870 16.1870 16.3867 16.3867 16.7965 16.7965 16.8508 16.8508 17.1566 17.1566 21.7000 21.7000 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 0.0136 0.0136 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2043 PWs) bands (ev): 8.5287 8.5287 10.4712 10.4712 10.7837 10.7837 10.8904 10.8904 11.0187 11.0187 11.3180 11.3180 11.5618 11.5618 12.4035 12.4035 12.5583 12.5583 13.2677 13.2677 13.8176 13.8176 14.1313 14.1313 14.5386 14.5386 14.6319 14.6319 15.2747 15.2747 15.7305 15.7305 16.0400 16.0400 16.3522 16.3522 16.4285 16.4285 16.5228 16.5228 16.8104 16.8104 18.5648 18.5648 18.8758 18.8758 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2058 PWs) bands (ev): 9.4187 9.4187 10.5745 10.5745 11.0061 11.0061 11.1407 11.1407 11.3880 11.3880 11.6115 11.6115 11.7890 11.7890 12.0623 12.0623 12.3389 12.3389 12.8841 12.8841 13.4249 13.4249 13.7163 13.7163 14.4316 14.4316 14.6843 14.6843 14.8557 14.8557 15.2710 15.2710 15.6226 15.6226 16.1646 16.1646 16.3214 16.3214 16.6516 16.6516 16.8627 16.8627 17.5868 17.5868 19.8393 19.8393 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 0.9983 0.9983 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 2070 PWs) bands (ev): 10.1216 10.1216 10.6363 10.6363 11.2781 11.2781 11.4243 11.4243 11.4460 11.4460 11.6234 11.6234 11.8562 11.8562 12.1691 12.1691 12.2844 12.2844 12.7767 12.7767 13.4487 13.4487 13.7247 13.7247 13.9741 13.9741 14.2723 14.2723 14.8058 14.8058 14.9696 14.9696 15.2062 15.2062 16.0500 16.0500 16.1518 16.1518 16.2493 16.2493 17.5958 17.5958 18.3991 18.3991 18.7353 18.7353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 2046 PWs) bands (ev): 7.3948 7.3948 9.7532 9.7532 10.3832 10.3832 10.4763 10.4763 10.5201 10.5201 10.7663 10.7663 10.8873 10.8873 12.8734 12.8734 13.3827 13.3827 13.9542 13.9542 14.5671 14.5671 14.7285 14.7285 15.1365 15.1365 15.3874 15.3874 15.7412 15.7412 15.8858 15.8858 16.4690 16.4690 16.5172 16.5172 17.0762 17.0762 17.0963 17.0963 17.2913 17.2913 19.3448 19.3448 19.5552 19.5552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 2043 PWs) bands (ev): 8.0781 8.0781 10.1657 10.1657 10.5519 10.5519 10.7366 10.7366 10.8422 10.8422 11.1293 11.1293 11.4256 11.4256 12.5879 12.5879 13.2946 13.2946 13.3876 13.3876 13.6955 13.6955 14.2483 14.2483 14.6941 14.6941 15.2268 15.2268 15.3212 15.3212 15.4150 15.4150 16.2423 16.2423 16.2700 16.2700 16.8473 16.8473 16.9382 16.9382 17.1776 17.1776 17.8190 17.8190 20.7922 20.7922 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 2060 PWs) bands (ev): 8.9851 8.9851 10.3033 10.3033 10.7448 10.7448 11.0433 11.0433 11.2808 11.2808 11.4575 11.4575 11.9302 11.9302 12.3959 12.3959 12.5628 12.5628 12.6452 12.6452 13.4566 13.4566 13.9809 13.9809 14.4118 14.4118 14.7875 14.7875 15.0217 15.0217 15.2581 15.2581 16.0961 16.0961 16.2978 16.2978 16.4835 16.4835 16.7069 16.7069 16.8365 16.8365 17.0722 17.0722 22.0063 22.0065 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 0.9083 0.9083 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 2051 PWs) bands (ev): 8.6403 8.6403 10.4608 10.4608 10.7187 10.7187 10.9053 10.9053 11.0604 11.0604 11.5605 11.5605 11.7786 11.7786 12.4181 12.4181 12.6262 12.6262 13.0633 13.0633 13.5839 13.5839 14.2070 14.2070 14.5363 14.5363 14.7100 14.7100 14.8534 14.8534 15.3869 15.3869 16.0765 16.0765 16.3298 16.3298 16.6426 16.6426 16.8136 16.8136 17.0507 17.0507 18.7568 18.7568 19.0217 19.0217 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 0.9991 0.9991 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 2052 PWs) bands (ev): 9.3926 9.3926 10.4129 10.4129 10.7811 10.7811 11.1745 11.1745 11.3774 11.3774 11.6878 11.6878 11.9359 11.9359 12.3890 12.3890 12.6053 12.6053 12.7115 12.7115 13.5371 13.5371 14.0298 14.0298 14.2264 14.2264 14.3799 14.3799 14.7269 14.7269 15.2264 15.2264 15.9649 15.9649 16.3098 16.3098 16.5415 16.5415 16.7454 16.7454 16.8659 16.8659 17.5144 17.5144 19.9946 19.9946 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 0.3702 0.3702 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2054 PWs) bands (ev): 9.9077 9.9077 10.3733 10.3733 10.6537 10.6537 10.8176 10.8176 11.8438 11.8438 11.9449 11.9449 12.3011 12.3011 12.5246 12.5246 12.6825 12.6825 12.9188 12.9188 13.6281 13.6281 13.7664 13.7664 14.0133 14.0133 14.0445 14.0445 14.7672 14.7672 14.8908 14.8908 15.6495 15.6495 16.1879 16.1879 16.3543 16.3543 16.5334 16.5334 17.4914 17.4914 18.3349 18.3349 18.6483 18.6483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2058 PWs) bands (ev): 8.9589 8.9589 10.3934 10.3934 10.6119 10.6119 10.7243 10.7243 11.4564 11.4564 11.8968 11.8968 12.2341 12.2341 12.4909 12.4909 12.7370 12.7370 12.8539 12.8539 13.5714 13.5714 13.9568 13.9568 14.2636 14.2636 14.5942 14.5942 14.8777 14.8777 15.0212 15.0212 16.1343 16.1343 16.3176 16.3176 16.8528 16.8528 16.9500 16.9500 17.1997 17.1997 19.2664 19.2664 19.4580 19.4580 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 2062 PWs) bands (ev): 9.4220 9.4220 10.1668 10.1668 10.3496 10.3496 10.6613 10.6613 11.7609 11.7609 12.0161 12.0161 12.4341 12.4341 12.6340 12.6340 12.9753 12.9753 13.1648 13.1648 13.6186 13.6186 13.8756 13.8756 14.1089 14.1089 14.4269 14.4269 14.6332 14.6332 15.1067 15.1067 16.3425 16.3425 16.5866 16.5866 16.7275 16.7275 16.8202 16.8202 17.0721 17.0721 17.5215 17.5215 19.8964 19.8964 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 0.6852 0.6852 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 2047 PWs) bands (ev): 9.6143 9.6143 9.9700 9.9700 10.0733 10.0733 10.1874 10.1874 12.0357 12.0357 12.0954 12.0954 12.7471 12.7471 13.1028 13.1028 13.2496 13.2496 13.4106 13.4106 13.7130 13.7130 13.9682 13.9682 14.2066 14.2066 14.5474 14.5474 14.7080 14.7080 15.0826 15.0826 16.3261 16.3261 16.5692 16.5692 16.7275 16.7275 16.9256 16.9256 17.1999 17.1999 18.0780 18.0780 18.3204 18.3204 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 0.6864 0.6864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 2052 PWs) bands (ev): 9.5271 9.5271 9.7177 9.7177 9.7432 9.7432 9.7646 9.7646 12.0779 12.0779 12.1298 12.1298 13.0316 13.0316 13.1374 13.1374 13.3331 13.3331 13.5488 13.5488 14.1682 14.1682 14.2131 14.2131 14.9474 14.9474 15.0990 15.0990 15.2694 15.2694 15.7582 15.7582 16.6632 16.6632 16.7694 16.7694 16.8671 16.8671 16.9466 16.9466 17.1723 17.1723 17.6347 17.6347 17.6948 17.6948 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 0.9959 0.9959 0.0915 0.0915 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.7381 ev ! total energy = -256.73617499 Ry Harris-Foulkes estimate = -256.73617499 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 51.53566107 Ry hartree contribution = 21.15619012 Ry xc contribution = -101.82938289 Ry ewald contribution = -227.59819480 Ry smearing contrib. (-TS) = -0.00044850 Ry convergence has been achieved in 24 iterations Writing output data file FePt3.save init_run : 0.62s CPU 0.69s WALL ( 1 calls) electrons : 27.30s CPU 28.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.43s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.09s CPU 20.78s WALL ( 24 calls) sum_band : 5.31s CPU 5.40s WALL ( 24 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 25 calls) v_h : 0.00s CPU 0.01s WALL ( 25 calls) v_xc : 0.09s CPU 0.08s WALL ( 25 calls) newd : 1.77s CPU 1.78s WALL ( 25 calls) mix_rho : 0.05s CPU 0.06s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 980 calls) cegterg : 18.95s CPU 19.46s WALL ( 480 calls) Called by sum_band: sum_band:bec : 2.06s CPU 1.96s WALL ( 480 calls) addusdens : 0.98s CPU 0.98s WALL ( 24 calls) Called by *egterg: h_psi : 9.72s CPU 10.31s WALL ( 1567 calls) s_psi : 1.18s CPU 1.16s WALL ( 1567 calls) g_psi : 0.02s CPU 0.02s WALL ( 1067 calls) cdiaghg : 6.69s CPU 6.57s WALL ( 1547 calls) cegterg:over : 0.53s CPU 0.54s WALL ( 1067 calls) cegterg:upda : 0.34s CPU 0.36s WALL ( 1067 calls) cegterg:last : 0.16s CPU 0.20s WALL ( 496 calls) cdiaghg:chol : 0.32s CPU 0.37s WALL ( 1547 calls) cdiaghg:inve : 0.19s CPU 0.22s WALL ( 1547 calls) cdiaghg:para : 0.28s CPU 0.38s WALL ( 3094 calls) Called by h_psi: h_psi:vloc : 7.48s CPU 7.89s WALL ( 1567 calls) h_psi:vnl : 2.23s CPU 2.39s WALL ( 1567 calls) add_vuspsi : 1.26s CPU 1.34s WALL ( 1567 calls) General routines calbec : 1.35s CPU 1.44s WALL ( 2047 calls) fft : 0.19s CPU 0.20s WALL ( 759 calls) ffts : 0.02s CPU 0.02s WALL ( 196 calls) fftw : 8.14s CPU 8.64s WALL ( 258700 calls) interpolate : 0.07s CPU 0.07s WALL ( 196 calls) Parallel routines fft_scatter : 5.26s CPU 5.60s WALL ( 259655 calls) PWSCF : 30.28s CPU 31.96s WALL This run was terminated on: 18:15:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=