Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Feb2014 at 8:18: 5 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.php Parallel version (MPI), running on 1 processors 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 Waiting for input... Reading input from standard input file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 421 139 55 5601 1067 259 bravais-lattice index = 2 lattice parameter (alat) = 6.4800 a.u. unit-cell volume = 68.0244 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/ehsan/espresso/upf_files/Ni.pz-nd-rrkjus.UPF MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.700 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 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 ) ( -1 0 1 ) ( -1 1 0 ) 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) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) 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) = ( -1 0 1 ) ( 0 -1 1 ) ( 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 ) ( 0 1 -1 ) ( -1 1 0 ) 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) = ( 1 0 -1 ) ( 1 0 0 ) ( 1 -1 0 ) 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) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 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) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) 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 1 -1 ) ( -1 1 0 ) ( 0 1 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 -1 1 ) ( 0 0 1 ) ( -1 0 1 ) 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 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) 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) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 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) = ( 0 0 1 ) ( -1 0 1 ) ( 0 -1 1 ) 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 -1 0 ) ( 1 0 -1 ) ( 1 0 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) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 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 1 0 ) ( 0 0 1 ) ( 1 0 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) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) 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 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) 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 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) 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 0 1 ) ( 1 0 0 ) ( 0 1 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) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 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) = ( 0 -1 1 ) ( -1 0 1 ) ( 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 ) ( 1 0 -1 ) ( 1 -1 0 ) 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) = ( 0 1 -1 ) ( 0 1 0 ) ( -1 1 0 ) 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) = ( 1 0 -1 ) ( 0 1 -1 ) ( 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 ) ( 0 -1 1 ) ( 1 -1 0 ) 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) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) 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) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 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) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) 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 -1 1 ) ( 1 -1 0 ) ( 0 -1 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 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) 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 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) 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) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 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) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) 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 1 0 ) ( -1 0 1 ) ( -1 0 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) = ( 1 0 -1 ) ( 1 -1 0 ) ( 1 0 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 -1 0 ) ( 0 0 -1 ) ( -1 0 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) = ( -1 0 1 ) ( 0 0 1 ) ( 0 -1 1 ) 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 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) 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 0 1 ) ( 0 -1 1 ) ( -1 0 1 ) 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) 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 0 -1 ) ( -1 0 0 ) ( 0 -1 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) = ( -1 1 0 ) ( 0 1 -1 ) ( 0 1 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370 k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.1111111 k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.1111111 k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0277778 k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.1111111 k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0555556 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.1111111 k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.1111111 k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0555556 k( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 18) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 20) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0185185 k( 21) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 22) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.1111111 k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.1111111 k( 24) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.1111111 k( 25) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 26) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0277778 k( 27) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.1111111 k( 28) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0555556 k( 29) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0138889 k( 30) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.1111111 k( 31) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.1111111 k( 32) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0555556 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 19) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 20) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 21) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 22) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 23) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 24) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.1111111 k( 25) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 27) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 28) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 31) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.1111111 k( 32) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 144, 9) NL pseudopotentials 0.04 Mb ( 144, 18) Each V/rho on FFT grid 0.48 Mb ( 15625, 2) Each G-vector array 0.04 Mb ( 5601) G-vector shells 0.00 Mb ( 104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 144, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Arrays for rho mixing 1.91 Mb ( 15625, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 9.99966, renormalised to 10.00000 Starting wfc are 6 randomized atomic wfcs total cpu time spent up to now is 1.2 secs per-process dynamical memory: 10.0 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 1.6 secs total energy = -85.31667039 Ry Harris-Foulkes estimate = -85.36335856 Ry estimated scf accuracy < 0.92011835 Ry total magnetization = 1.95 Bohr mag/cell absolute magnetization = 1.95 Bohr mag/cell iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.9 secs total energy = -85.52189479 Ry Harris-Foulkes estimate = -85.85270804 Ry estimated scf accuracy < 1.01117723 Ry total magnetization = 0.61 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-03, avg # of iterations = 1.1 total cpu time spent up to now is 2.1 secs total energy = -85.70876353 Ry Harris-Foulkes estimate = -85.67591162 Ry estimated scf accuracy < 0.04811828 Ry total magnetization = 0.93 Bohr mag/cell absolute magnetization = 1.07 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 1.1 total cpu time spent up to now is 2.4 secs total energy = -85.72337879 Ry Harris-Foulkes estimate = -85.72324390 Ry estimated scf accuracy < 0.00038109 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-06, avg # of iterations = 2.8 total cpu time spent up to now is 2.7 secs total energy = -85.72356996 Ry Harris-Foulkes estimate = -85.72349597 Ry estimated scf accuracy < 0.00004760 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 1.6 total cpu time spent up to now is 2.9 secs total energy = -85.72359944 Ry Harris-Foulkes estimate = -85.72360043 Ry estimated scf accuracy < 0.00000403 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 1.5 total cpu time spent up to now is 3.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 5.7521 12.5889 12.5889 12.5889 13.8621 13.8621 39.8918 44.2750 44.2750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.1667 ( 144 PWs) bands (ev): 6.8714 12.3373 12.7907 12.7907 13.8132 13.8132 35.0612 40.7782 43.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev): 9.2970 12.6596 12.7353 12.7353 14.2483 14.2483 26.5084 39.2375 41.8261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0002 1.0002 0.0000 0.0000 0.0000 k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): 9.9705 12.5791 12.5791 14.6354 14.6354 14.9742 21.4805 38.3427 41.3885 occupation numbers 1.0000 1.0000 1.0000 1.0443 1.0443 0.9066 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.0000 ( 141 PWs) bands (ev): 7.2325 12.0602 13.0319 13.0319 13.4068 14.0571 38.2913 38.7621 38.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000-0.1667 ( 138 PWs) bands (ev): 9.3052 11.7187 12.7036 13.2396 14.2791 14.3992 29.8850 36.5821 36.9743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0004 1.0030 0.0000 0.0000 0.0000 k = 0.6667-0.3333 0.6667 ( 134 PWs) bands (ev): 10.5156 12.0713 12.7351 13.0447 14.6628 17.1109 22.6578 34.0293 36.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0536 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1667 0.5000 ( 134 PWs) bands (ev): 10.4446 12.2996 12.4139 13.0375 14.1193 16.2713 24.7499 32.4785 39.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0000 0.3333 ( 137 PWs) bands (ev): 8.5384 11.9850 12.7701 13.1911 13.4178 14.5164 32.5044 33.2777 43.2843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0143 0.0000 0.0000 0.0000 k = 0.0000 0.6667 0.0000 ( 129 PWs) bands (ev): 9.9348 11.0756 14.0222 14.1172 14.1172 14.4571 31.8692 33.1717 33.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0068 0.0000 0.0000 0.0000 k = 0.8333-0.1667 0.8333 ( 133 PWs) bands (ev): 10.5224 10.9914 13.3950 14.0995 14.7231 17.9826 26.6047 28.0234 32.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0733 0.0000 0.0000 0.0000 0.0000 k = 0.6667-0.0000 0.6667 ( 136 PWs) bands (ev): 11.1963 11.4652 12.4272 13.7415 14.3070 20.3837 23.2781 26.5499 35.1769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0000 0.0000 ( 126 PWs) bands (ev): 10.0989 10.6148 14.6623 14.8079 14.8079 17.8780 25.2148 30.8937 30.8937 occupation numbers 1.0000 1.0000 1.0534 1.0815 1.0815 0.0000 0.0000 0.0000 0.0000 k = 0.6667-0.3333 1.0000 ( 130 PWs) bands (ev): 10.8145 11.4743 12.2449 13.9125 14.1155 16.6288 28.1379 29.3052 33.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1667 0.8333 ( 132 PWs) bands (ev): 11.3931 11.4172 12.1765 13.6275 14.5608 20.5773 22.3566 29.6074 30.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0230 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0000 0.0000 ( 136 PWs) bands (ev): 10.7724 11.1789 12.8845 14.0649 14.8088 21.0350 25.5758 26.3039 28.0619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0814 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 5.7753 13.3574 13.3574 13.3574 14.6060 14.6060 39.8382 44.2953 44.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0350 1.0350 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.1667 ( 144 PWs) bands (ev): 6.8978 13.0662 13.5615 13.5615 14.5576 14.5576 35.1980 40.7443 43.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0222 1.0222 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev): 9.4798 13.1275 13.4626 13.4626 15.0509 15.0509 26.7700 39.1895 41.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7235 0.7235 0.0000 0.0000 0.0000 k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): 10.4333 13.2875 13.2875 14.9634 15.4697 15.4697 21.9415 38.2808 41.4836 occupation numbers 1.0000 1.0000 1.0000 0.9278 0.0205 0.0205 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.0000 ( 141 PWs) bands (ev): 7.2595 12.7884 13.8157 13.8157 14.1103 14.8090 38.3827 38.8822 38.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0814 0.0000 0.0000 0.0000 k =-0.1667 0.5000-0.1667 ( 138 PWs) bands (ev): 9.4063 12.3794 13.3933 14.0022 15.0039 15.1954 30.0786 36.6995 37.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8417 0.3398 0.0000 0.0000 0.0000 k = 0.6667-0.3333 0.6667 ( 134 PWs) bands (ev): 10.9894 12.6131 13.3379 13.7710 15.4999 17.5396 23.0069 34.1508 37.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0134 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1667 0.5000 ( 134 PWs) bands (ev): 10.8033 12.8455 13.0344 13.7568 14.9352 16.8760 25.0381 32.6231 40.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9770 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0000 0.3333 ( 137 PWs) bands (ev): 8.5891 12.6815 13.4854 13.9903 14.1300 15.2909 32.7034 33.3972 43.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.1582 0.0000 0.0000 0.0000 k = 0.0000 0.6667 0.0000 ( 129 PWs) bands (ev): 10.1875 11.7371 14.4003 14.9534 14.9534 15.2257 32.0417 33.2592 33.2592 occupation numbers 1.0000 1.0000 1.0031 0.9464 0.9464 0.2729 0.0000 0.0000 0.0000 k = 0.8333-0.1667 0.8333 ( 133 PWs) bands (ev): 10.9731 11.6125 14.0290 14.8701 15.5723 18.3403 26.7889 28.2464 32.6754 occupation numbers 1.0000 1.0000 1.0000 1.0533 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.6667-0.0000 0.6667 ( 136 PWs) bands (ev): 11.7959 11.9369 13.0592 14.4604 15.1646 20.7140 23.5415 26.7871 35.2829 occupation numbers 1.0000 1.0000 1.0000 1.0071 0.4150 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0000 0.0000 ( 126 PWs) bands (ev): 10.5541 11.2482 15.4398 15.6916 15.6916 17.8884 25.5566 30.9352 30.9352 occupation numbers 1.0000 1.0000 0.0305 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.6667-0.3333 1.0000 ( 130 PWs) bands (ev): 11.1152 12.1234 12.8777 14.6171 14.9556 17.1986 28.3580 29.4575 33.3565 occupation numbers 1.0000 1.0000 1.0000 1.0384 0.9424 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1667 0.8333 ( 132 PWs) bands (ev): 11.9209 11.9665 12.8088 14.3476 15.4177 20.8749 22.6759 29.7952 30.5775 occupation numbers 1.0000 1.0000 1.0000 1.0013 0.0404 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0000 0.0000 ( 136 PWs) bands (ev): 11.2578 11.8074 13.5313 14.7970 15.6926 21.2677 25.8711 26.4958 28.1975 occupation numbers 1.0000 1.0000 1.0000 1.0829 0.0005 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1703 ev ! total energy = -85.72360059 Ry Harris-Foulkes estimate = -85.72360075 Ry estimated scf accuracy < 0.00000070 Ry The total energy is the sum of the following terms: one-electron contribution = 0.31532092 Ry hartree contribution = 14.31537008 Ry xc contribution = -29.60142658 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = 0.00117934 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -85.7236005914 Ry Begin final coordinates ATOMIC_POSITIONS (alat) Ni 0.000000000 0.000000000 0.000000000 End final coordinates Writing output data file nickel1.save init_run : 0.88s CPU 1.00s WALL ( 1 calls) electrons : 1.80s CPU 1.89s WALL ( 1 calls) forces : 0.10s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.10s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.98s CPU 1.01s WALL ( 7 calls) sum_band : 0.48s CPU 0.50s WALL ( 7 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.11s CPU 0.10s WALL ( 9 calls) newd : 0.24s CPU 0.24s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 512 calls) cegterg : 0.92s CPU 0.91s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 224 calls) addusdens : 0.28s CPU 0.30s WALL ( 7 calls) Called by *egterg: h_psi : 0.66s CPU 0.69s WALL ( 731 calls) s_psi : 0.03s CPU 0.03s WALL ( 731 calls) g_psi : 0.00s CPU 0.01s WALL ( 475 calls) cdiaghg : 0.14s CPU 0.14s WALL ( 699 calls) cegterg:over : 0.06s CPU 0.04s WALL ( 475 calls) cegterg:upda : 0.02s CPU 0.02s WALL ( 475 calls) cegterg:last : 0.01s CPU 0.01s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 0.56s CPU 0.62s WALL ( 731 calls) h_psi:vnl : 0.10s CPU 0.07s WALL ( 731 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 731 calls) General routines calbec : 0.08s CPU 0.05s WALL ( 987 calls) fft : 0.03s CPU 0.10s WALL ( 131 calls) ffts : 0.00s CPU 0.00s WALL ( 30 calls) fftw : 0.52s CPU 0.56s WALL ( 12054 calls) interpolate : 0.01s CPU 0.01s WALL ( 30 calls) davcio : 0.06s CPU 0.05s WALL ( 736 calls) Parallel routines fft_scatter : 0.04s CPU 0.05s WALL ( 12215 calls) PWSCF : 2.97s CPU 3.43s WALL This run was terminated on: 8:18: 8 6Feb2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=