Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:28: 2 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 Ni.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 48 18 5 1508 358 57 Max 49 19 6 1511 373 62 Sum 1741 673 197 54339 13133 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.0865 a.u. unit-cell volume = 355.8691 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 42.0000 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)= 7.086472 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Ni 10.00 58.69340 Ni( 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: 54339 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 13133 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 100, 48) NL pseudopotentials 0.10 Mb ( 50, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1510) G-vector shells 0.00 Mb ( 348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 100, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 39.99907, renormalised to 40.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 35.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 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 3.9 secs total energy = -362.97358535 Ry Harris-Foulkes estimate = -367.23290149 Ry estimated scf accuracy < 4.91758189 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 6.3 secs total energy = -346.14349694 Ry Harris-Foulkes estimate = -379.72310271 Ry estimated scf accuracy < 641.88287554 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 7.8 secs total energy = -363.61677864 Ry Harris-Foulkes estimate = -372.54690785 Ry estimated scf accuracy < 35.12784523 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 9.6 secs total energy = -366.81537983 Ry Harris-Foulkes estimate = -367.21760421 Ry estimated scf accuracy < 1.60674088 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 1.8 total cpu time spent up to now is 10.7 secs total energy = -366.83737360 Ry Harris-Foulkes estimate = -366.91070417 Ry estimated scf accuracy < 0.57869377 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 1.6 total cpu time spent up to now is 11.7 secs total energy = -366.85783787 Ry Harris-Foulkes estimate = -366.86409070 Ry estimated scf accuracy < 0.15956660 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 2.8 total cpu time spent up to now is 12.9 secs total energy = -366.84876721 Ry Harris-Foulkes estimate = -366.86653756 Ry estimated scf accuracy < 0.10736463 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.6 total cpu time spent up to now is 14.0 secs total energy = -366.85795224 Ry Harris-Foulkes estimate = -366.85993257 Ry estimated scf accuracy < 0.00808552 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.2 total cpu time spent up to now is 15.9 secs total energy = -366.86471503 Ry Harris-Foulkes estimate = -366.86403688 Ry estimated scf accuracy < 0.01519368 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 16.9 secs total energy = -366.86219160 Ry Harris-Foulkes estimate = -366.86482560 Ry estimated scf accuracy < 0.02235121 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 17.8 secs total energy = -366.86533851 Ry Harris-Foulkes estimate = -366.86281769 Ry estimated scf accuracy < 0.00815725 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 2.7 total cpu time spent up to now is 19.1 secs total energy = -366.83236028 Ry Harris-Foulkes estimate = -366.87364391 Ry estimated scf accuracy < 0.12236140 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.0 total cpu time spent up to now is 21.1 secs total energy = -366.85638049 Ry Harris-Foulkes estimate = -366.86562226 Ry estimated scf accuracy < 0.05272504 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 22.2 secs total energy = -366.85851996 Ry Harris-Foulkes estimate = -366.85931531 Ry estimated scf accuracy < 0.00370487 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-06, avg # of iterations = 1.1 total cpu time spent up to now is 23.2 secs total energy = -366.85884754 Ry Harris-Foulkes estimate = -366.85886269 Ry estimated scf accuracy < 0.00006867 Ry iteration # 16 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 4.0 total cpu time spent up to now is 25.2 secs total energy = -366.85903505 Ry Harris-Foulkes estimate = -366.85905296 Ry estimated scf accuracy < 0.00012620 Ry iteration # 17 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26.1 secs total energy = -366.85900920 Ry Harris-Foulkes estimate = -366.85903695 Ry estimated scf accuracy < 0.00008369 Ry iteration # 18 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.3 total cpu time spent up to now is 27.3 secs total energy = -366.85902089 Ry Harris-Foulkes estimate = -366.85902105 Ry estimated scf accuracy < 0.00000066 Ry iteration # 19 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 4.8 total cpu time spent up to now is 29.3 secs total energy = -366.85902203 Ry Harris-Foulkes estimate = -366.85902186 Ry estimated scf accuracy < 0.00000021 Ry iteration # 20 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 2.3 total cpu time spent up to now is 30.5 secs total energy = -366.85902165 Ry Harris-Foulkes estimate = -366.85902208 Ry estimated scf accuracy < 0.00000117 Ry iteration # 21 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 3.7 total cpu time spent up to now is 32.1 secs total energy = -366.85902183 Ry Harris-Foulkes estimate = -366.85902184 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.6 total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1647 PWs) bands (ev): 4.2776 4.2776 7.6563 7.6563 7.6563 7.6563 8.6632 8.6632 8.6632 8.6632 8.9538 8.9538 9.4630 9.4630 11.1171 11.1171 11.1171 11.1171 11.3365 11.3365 12.2378 12.2378 12.2378 12.2378 12.7785 12.7785 12.9117 12.9117 12.9117 12.9117 12.9549 12.9549 13.0221 13.0221 13.0221 13.0221 13.3856 13.3856 13.3856 13.3856 13.6086 13.6086 14.7326 14.7326 15.3863 15.3863 15.3863 15.3863 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 0.9578 0.9578 0.9578 0.9578 0.4875 0.4875 0.0067 0.0067 0.0067 0.0067 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 ( 1647 PWs) bands (ev): 4.5248 4.5248 7.7515 7.7515 7.7678 7.7678 8.7379 8.7379 8.7404 8.7404 9.0344 9.0344 9.5274 9.5274 11.0704 11.0704 11.1687 11.1687 11.3651 11.3651 12.1486 12.1486 12.2683 12.2683 12.4451 12.4451 12.5652 12.5652 12.7074 12.7074 12.8289 12.8289 12.8385 12.8385 12.9631 12.9631 13.0672 13.0672 13.2113 13.2113 13.4387 13.4387 14.0960 14.0960 15.8621 15.8621 16.2473 16.2473 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 0.9998 0.9998 0.3421 0.3421 0.0002 0.0002 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 ( 1643 PWs) bands (ev): 5.2285 5.2285 7.9625 7.9625 7.9820 7.9820 8.9024 8.9024 8.9354 8.9354 9.2629 9.2629 9.7185 9.7185 10.8974 10.8974 11.2203 11.2203 11.4545 11.4545 11.6333 11.6333 11.7511 11.7511 11.9209 11.9209 12.2974 12.2974 12.3597 12.3597 12.4536 12.4536 12.5392 12.5392 12.6353 12.6353 12.7012 12.7012 12.8989 12.8989 13.0155 13.0155 13.3909 13.3909 17.4054 17.4054 17.8314 17.8314 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 0.9831 0.9831 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 1646 PWs) bands (ev): 6.1902 6.1902 7.7373 7.7373 8.1871 8.1871 8.9646 8.9646 9.1382 9.1382 9.5557 9.5557 10.1138 10.1138 10.7150 10.7150 10.8286 10.8286 10.9482 10.9482 11.1231 11.1231 11.6580 11.6580 11.8508 11.8508 11.8758 11.8758 12.1892 12.1892 12.1897 12.1897 12.2294 12.2294 12.2622 12.2622 12.5031 12.5031 12.6831 12.6831 13.0099 13.0099 13.3723 13.3723 19.0808 19.0808 19.6279 19.6279 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 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 1647 PWs) bands (ev): 4.7680 4.7680 7.8338 7.8338 7.8907 7.8907 8.7921 8.7921 8.8220 8.8220 9.1130 9.1130 9.5873 9.5873 11.0185 11.0185 11.1976 11.1976 11.4023 11.4023 12.0573 12.0573 12.1571 12.1571 12.2606 12.2606 12.2956 12.2956 12.3389 12.3389 12.6478 12.6478 12.7794 12.7794 12.8516 12.8516 12.9542 12.9542 13.0934 13.0934 13.2456 13.2456 14.8602 14.8602 15.1059 15.1059 16.7199 16.7199 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 0.9995 0.9995 0.5006 0.5006 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 ( 1640 PWs) bands (ev): 5.4600 5.4600 8.0129 8.0129 8.1350 8.1350 8.9194 8.9194 9.0115 9.0115 9.3252 9.3252 9.7582 9.7582 10.8513 10.8513 11.1530 11.1530 11.3790 11.3790 11.5222 11.5222 11.6478 11.6478 11.7466 11.7466 11.9660 11.9660 12.3756 12.3756 12.4218 12.4218 12.5299 12.5299 12.6252 12.6252 12.7030 12.7030 12.9333 12.9333 13.1659 13.1659 13.5520 13.5520 16.3255 16.3255 18.1232 18.1232 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 0.8231 0.8231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 1631 PWs) bands (ev): 6.4146 6.4146 7.8155 7.8155 8.2975 8.2975 8.9683 8.9683 9.1991 9.1991 9.5544 9.5544 10.1525 10.1525 10.6854 10.6854 10.7225 10.7225 10.9195 10.9195 11.0718 11.0718 11.4405 11.4405 11.8391 11.8391 11.9548 11.9548 12.1842 12.1842 12.1948 12.1948 12.2325 12.2325 12.3197 12.3197 12.5832 12.5832 12.8750 12.8750 12.9196 12.9196 13.1586 13.1586 17.7030 17.7030 19.3031 19.3031 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 0.9970 0.9970 0.9273 0.9273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 1618 PWs) bands (ev): 6.1125 6.1125 8.1168 8.1168 8.4583 8.4583 8.9534 8.9534 9.2094 9.2094 9.4763 9.4763 9.8342 9.8342 10.7387 10.7387 10.8610 10.8610 11.1780 11.1780 11.2998 11.2998 11.3372 11.3372 11.6576 11.6576 11.8626 11.8626 12.2606 12.2606 12.4098 12.4098 12.4158 12.4158 12.5494 12.5494 12.6189 12.6189 12.7260 12.7260 12.8397 12.8397 14.3547 14.3547 14.8321 14.8321 18.8524 18.8524 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 1642 PWs) bands (ev): 7.0159 7.0159 7.9388 7.9388 8.5883 8.5883 9.0381 9.0381 9.3811 9.3811 9.5764 9.5764 10.0883 10.0883 10.6148 10.6148 10.7310 10.7310 10.8328 10.8328 10.9570 10.9570 11.2262 11.2262 11.7525 11.7525 11.9001 11.9001 12.0933 12.0933 12.1228 12.1228 12.1695 12.1695 12.2511 12.2511 12.6533 12.6533 12.7181 12.7181 12.9423 12.9423 13.4886 13.4886 15.7177 15.7177 17.2054 17.2054 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 0.7055 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 1636 PWs) bands (ev): 7.6575 7.6575 8.0082 8.0082 8.8558 8.8558 9.2261 9.2261 9.5277 9.5277 9.6027 9.6027 9.9091 9.9091 10.6425 10.6425 10.7922 10.7922 10.8315 10.8315 10.8853 10.8853 11.1270 11.1270 11.3573 11.3573 11.9221 11.9221 11.9660 11.9660 12.0010 12.0010 12.0299 12.0299 12.2562 12.2562 12.3214 12.3214 12.4583 12.4583 13.4529 13.4529 14.0198 14.0198 14.5731 14.5731 15.6913 15.6913 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 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 1644 PWs) bands (ev): 5.0057 5.0057 7.9099 7.9099 8.0113 8.0113 8.8208 8.8208 8.9069 8.9069 9.1987 9.1987 9.6403 9.6403 10.9428 10.9428 11.2220 11.2220 11.4435 11.4435 11.7986 11.7986 12.0563 12.0563 12.0865 12.0865 12.1614 12.1614 12.2337 12.2337 12.5190 12.5190 12.5942 12.5942 12.6015 12.6015 12.9359 12.9359 13.1097 13.1097 13.2192 13.2192 15.3930 15.3930 15.6244 15.6244 15.6709 15.6709 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 0.7933 0.7933 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 ( 1650 PWs) bands (ev): 5.6808 5.6808 8.0631 8.0631 8.2613 8.2613 8.8826 8.8826 9.1059 9.1059 9.4179 9.4179 9.7785 9.7785 10.7447 10.7447 11.1591 11.1591 11.3167 11.3167 11.4367 11.4367 11.5632 11.5632 11.6018 11.6018 12.0407 12.0407 12.2702 12.2702 12.3279 12.3279 12.3652 12.3652 12.3856 12.3856 12.8821 12.8821 12.9946 12.9946 13.1398 13.1398 13.9113 13.9113 16.5893 16.5893 16.8350 16.8350 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 0.9950 0.9950 0.0487 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 1629 PWs) bands (ev): 6.6183 6.6183 7.8730 7.8730 8.3893 8.3893 8.8824 8.8824 9.2759 9.2759 9.6343 9.6343 10.1483 10.1483 10.5446 10.5446 10.7981 10.7981 10.9547 10.9547 11.0397 11.0397 11.3912 11.3912 11.6956 11.6956 11.9547 11.9547 12.0788 12.0788 12.1424 12.1424 12.2256 12.2256 12.5861 12.5861 12.6979 12.6979 12.8536 12.8536 12.9216 12.9216 13.0720 13.0720 17.8084 17.8084 18.1444 18.1444 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 0.9994 0.9994 0.9163 0.9163 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 1635 PWs) bands (ev): 6.2984 6.2984 8.1286 8.1286 8.5489 8.5489 8.8240 8.8240 9.3396 9.3396 9.5789 9.5789 9.8079 9.8079 10.6272 10.6272 11.0100 11.0100 11.1760 11.1760 11.2506 11.2506 11.3333 11.3333 11.5615 11.5615 11.9559 11.9559 12.0960 12.0960 12.1296 12.1296 12.1624 12.1624 12.5211 12.5211 12.8149 12.8149 12.9169 12.9169 13.0349 13.0349 14.6006 14.6006 14.9709 14.9709 17.4910 17.4910 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 0.9394 0.9394 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 1627 PWs) bands (ev): 7.1476 7.1476 7.9554 7.9554 8.5400 8.5400 8.8679 8.8679 9.4379 9.4379 9.7521 9.7521 10.1152 10.1152 10.6269 10.6269 10.8087 10.8087 10.9175 10.9175 11.0836 11.0836 11.2627 11.2627 11.5731 11.5731 11.7833 11.7833 11.8904 11.8904 11.9893 11.9893 12.2608 12.2608 12.6232 12.6232 12.7491 12.7491 12.8560 12.8560 12.9122 12.9122 13.4695 13.4695 15.8352 15.8352 17.1037 17.1037 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 0.9993 0.9993 0.9563 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 1642 PWs) bands (ev): 7.6685 7.6685 8.0331 8.0331 8.5482 8.5482 8.8808 8.8808 9.5249 9.5249 10.0018 10.0018 10.3152 10.3152 10.6749 10.6749 10.8883 10.8883 10.9773 10.9773 11.0638 11.0638 11.1665 11.1665 11.2982 11.2982 11.6966 11.6966 11.7609 11.7609 11.7998 11.7998 12.2811 12.2811 12.4940 12.4940 12.5679 12.5679 12.6524 12.6524 13.3830 13.3830 13.9971 13.9971 14.5478 14.5478 15.5848 15.5848 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 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 1637 PWs) bands (ev): 6.7968 6.7968 8.0785 8.0785 8.5863 8.5863 8.8540 8.8540 9.4431 9.4431 9.5935 9.5935 10.0386 10.0386 10.7180 10.7180 11.1069 11.1069 11.1210 11.1210 11.2193 11.2193 11.3500 11.3500 11.4942 11.4942 11.7350 11.7350 11.7550 11.7550 11.8879 11.8879 12.3644 12.3644 12.5090 12.5090 12.8751 12.8751 13.0110 13.0110 13.1393 13.1393 15.1563 15.1563 15.3233 15.3233 15.4090 15.4090 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 0.9970 0.9970 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 1637 PWs) bands (ev): 7.4355 7.4355 7.9269 7.9269 8.3304 8.3304 8.8741 8.8741 9.4435 9.4435 9.9321 9.9321 10.4663 10.4663 10.8103 10.8103 10.9624 10.9624 11.1525 11.1525 11.2710 11.2710 11.3576 11.3576 11.4495 11.4495 11.5722 11.5722 11.6063 11.6063 11.7586 11.7586 12.5939 12.5939 12.7535 12.7535 12.8200 12.8200 12.9438 12.9438 13.0514 13.0514 13.5810 13.5810 15.7147 15.7147 15.9856 15.9856 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 0.9999 0.9999 0.6826 0.6826 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 1624 PWs) bands (ev): 7.6529 7.6529 7.8599 7.8599 8.2285 8.2285 8.7014 8.7014 9.6780 9.6780 10.1573 10.1573 10.8483 10.8483 11.0463 11.0463 11.1936 11.1936 11.2425 11.2425 11.3125 11.3125 11.4020 11.4020 11.4572 11.4572 11.5423 11.5423 11.5926 11.5926 11.6440 11.6440 12.6142 12.6142 12.7656 12.7656 12.8307 12.8307 12.9715 12.9715 13.1761 13.1761 13.9100 13.9100 14.3629 14.3629 15.0826 15.0826 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 0.9999 0.9999 0.2194 0.2194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 1640 PWs) bands (ev): 7.6132 7.6132 7.6591 7.6591 8.0358 8.0358 8.6595 8.6595 10.0163 10.0163 10.0937 10.0937 11.0480 11.0480 11.1607 11.1607 11.2956 11.2956 11.3199 11.3199 11.3547 11.3547 11.4447 11.4447 11.7244 11.7244 12.0480 12.0480 12.1446 12.1446 12.2459 12.2459 12.8002 12.8002 12.8455 12.8455 12.8741 12.8741 13.0415 13.0415 13.1211 13.1211 13.6479 13.6479 13.9776 13.9776 14.0068 14.0068 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 0.9997 0.9997 0.9972 0.9972 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9542 ev ! total energy = -366.85902183 Ry Harris-Foulkes estimate = -366.85902184 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.44074152 Ry hartree contribution = 71.08391907 Ry xc contribution = -148.70640422 Ry ewald contribution = -258.79516788 Ry smearing contrib. (-TS) = -0.00062728 Ry convergence has been achieved in 22 iterations Writing output data file Ni3Pt.save init_run : 0.77s CPU 0.82s WALL ( 1 calls) electrons : 29.49s CPU 30.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.44s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.85s CPU 23.52s WALL ( 22 calls) sum_band : 4.99s CPU 5.05s WALL ( 22 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 23 calls) v_h : 0.00s CPU 0.01s WALL ( 23 calls) v_xc : 0.07s CPU 0.07s WALL ( 23 calls) newd : 1.54s CPU 1.56s WALL ( 23 calls) mix_rho : 0.04s CPU 0.05s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.05s WALL ( 900 calls) cegterg : 21.98s CPU 22.46s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.80s WALL ( 440 calls) addusdens : 0.82s CPU 0.82s WALL ( 22 calls) Called by *egterg: h_psi : 11.36s CPU 11.72s WALL ( 1711 calls) s_psi : 1.14s CPU 1.21s WALL ( 1711 calls) g_psi : 0.02s CPU 0.02s WALL ( 1251 calls) cdiaghg : 7.97s CPU 8.06s WALL ( 1691 calls) cegterg:over : 0.58s CPU 0.60s WALL ( 1251 calls) cegterg:upda : 0.41s CPU 0.37s WALL ( 1251 calls) cegterg:last : 0.22s CPU 0.21s WALL ( 481 calls) cdiaghg:chol : 0.44s CPU 0.44s WALL ( 1691 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 1691 calls) cdiaghg:para : 0.47s CPU 0.47s WALL ( 3382 calls) Called by h_psi: h_psi:vloc : 8.91s CPU 9.26s WALL ( 1711 calls) h_psi:vnl : 2.43s CPU 2.44s WALL ( 1711 calls) add_vuspsi : 1.42s CPU 1.39s WALL ( 1711 calls) General routines calbec : 1.34s CPU 1.39s WALL ( 2151 calls) fft : 0.15s CPU 0.16s WALL ( 697 calls) ffts : 0.02s CPU 0.02s WALL ( 180 calls) fftw : 9.81s CPU 10.13s WALL ( 272788 calls) interpolate : 0.06s CPU 0.06s WALL ( 180 calls) Parallel routines fft_scatter : 5.44s CPU 5.64s WALL ( 273665 calls) PWSCF : 32.61s CPU 34.10s WALL This run was terminated on: 20:28:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=