Program PWSCF v.5.1 starts on 11Aug2014 at 11:36: 7 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 124 40 2766 2094 386 Max 149 125 41 2769 2099 389 Sum 593 497 161 11067 8385 1551 Generating pointlists ... new r_m : 0.3572 (alat units) 2.0005 (a.u.) for type 1 new r_m : 0.3572 (alat units) 2.0005 (a.u.) for type 2 bravais-lattice index = 0 lattice parameter (alat) = 5.6000 a.u. unit-cell volume = 175.6160 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 (up: 9.00, down: 7.00) number of Kohn-Sham states= 16 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 5.600000 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) = ( 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: /home/jnossa/espresso/pseudo/Ni.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 1f1e3242d20d3e2d6640ba9b9b1edbb7 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1195 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 PseudoPot. # 2 for O read from file: /home/jnossa/espresso/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 1d826bf4880e2aee2c3af49d0719521d Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) O 6.00 15.99940 O( 1.00) Starting magnetic structure atomic species magnetization Ni 0.000 O 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Ni 2 8.0000 0.0000 0.0000 0.0000 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 ) 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 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 14) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 19) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 14) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 19) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 11067 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 8385 G-vectors FFT dimensions: ( 25, 25, 25) Occupations read from input Spin-up 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 Spin-down 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 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 273, 16) Atomic Hubbard wavefuncts 0.02 Mb ( 273, 5) NL pseudopotentials 0.11 Mb ( 273, 26) Each V/rho on FFT grid 0.16 Mb ( 5103, 2) Each G-vector array 0.02 Mb ( 2766) G-vector shells 0.00 Mb ( 161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 273, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 26, 16) Arrays for rho mixing 0.62 Mb ( 5103, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 15.99975, renormalised to 16.00000 --- in v_hubbard --- Hubbard energy 0.4704 ------- Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.00000 4.00000 8.00000 spin 1 eigenvalues: 0.800 0.800 0.800 0.800 0.800 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 spin 2 eigenvalues: 0.800 0.800 0.800 0.800 0.800 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 atomic mag. moment = 0.000000 N of occupied +U levels = 8.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 13 randomized atomic wfcs + 3 random wfc Checking if some PAW data can be deallocated... node 0, deallocated PAW data for type: 2 node 1, deallocated PAW data for type: 2 node 2, deallocated PAW data for type: 1 node 3, deallocated PAW data for type: 1 total cpu time spent up to now is 2.1 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99224 4.47499 9.46724 spin 1 eigenvalues: 0.997 0.997 0.999 0.999 0.999 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.099 0.005 0.896 0.000 0.000 0.440 0.485 0.075 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.461 0.510 0.029 occupations: 0.997 -0.000 -0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.997 -0.000 0.000 0.000 0.000 -0.000 0.999 spin 2 eigenvalues: 0.882 0.882 0.882 0.915 0.915 eigenvectors: 0.000 0.000 0.000 0.085 0.915 0.106 0.010 0.883 0.000 0.000 0.392 0.521 0.087 0.000 0.000 0.000 0.000 0.000 0.915 0.085 0.502 0.468 0.030 0.000 0.000 occupations: 0.915 -0.000 -0.000 -0.000 0.000 -0.000 0.882 -0.000 0.000 0.000 -0.000 -0.000 0.882 0.000 0.000 -0.000 0.000 0.000 0.915 -0.000 0.000 0.000 0.000 -0.000 0.882 atomic mag. moment = 0.517252 N of occupied +U levels = 9.467236 --- exit write_ns --- Modify starting ns matrices according to input values --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 5.00000 3.00000 8.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 0.617 0.298 0.020 0.000 0.065 0.103 0.580 0.116 0.000 0.200 0.053 0.012 0.320 0.000 0.616 0.227 0.110 0.544 0.000 0.119 0.000 0.000 0.000 1.000 0.000 occupations: 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 -0.000 -0.000 0.000 0.000 1.000 -0.000 -0.000 0.000 -0.000 -0.000 1.000 0.000 -0.000 -0.000 -0.000 0.000 1.000 spin 2 eigenvalues: -0.000 0.000 1.000 1.000 1.000 eigenvectors: 0.779 0.221 0.000 0.000 0.000 0.000 0.000 0.001 0.934 0.066 0.000 0.000 0.012 0.066 0.922 0.221 0.779 0.000 0.000 0.000 0.000 0.000 0.987 0.000 0.013 occupations: 0.000 0.000 0.000 -0.000 -0.000 0.000 1.000 -0.000 -0.000 -0.000 0.000 -0.000 1.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 1.000 atomic mag. moment = 2.000000 N of occupied +U levels = 8.000000 --- exit write_ns --- --- in v_hubbard --- Hubbard energy 0.0000 ------- Magnetic moment per site: atom: 1 charge: 8.6082 magn: 0.1934 constr: 0.0000 atom: 2 charge: 5.7575 magn: 0.3760 constr: 0.0000 total cpu time spent up to now is 3.3 secs total energy = -227.04025452 Ry Harris-Foulkes estimate = -226.83050749 Ry estimated scf accuracy < 0.66153841 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 1.8 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.93644 2.98819 7.92462 spin 1 eigenvalues: 0.980 0.980 0.992 0.992 0.992 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.093 0.005 0.901 0.000 0.000 0.413 0.518 0.069 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.494 0.477 0.030 occupations: 0.980 -0.000 -0.000 0.000 0.000 -0.000 0.992 -0.000 0.000 0.000 -0.000 -0.000 0.992 0.000 0.000 0.000 0.000 0.000 0.980 -0.000 0.000 0.000 0.000 -0.000 0.992 spin 2 eigenvalues: 0.006 0.006 0.992 0.992 0.992 eigenvectors: 0.362 0.638 0.000 0.000 0.000 0.000 0.000 0.114 0.033 0.853 0.000 0.000 0.420 0.445 0.135 0.638 0.362 0.000 0.000 0.000 0.000 0.000 0.467 0.522 0.011 occupations: 0.006 -0.000 -0.000 0.000 0.000 -0.000 0.992 -0.000 0.000 0.000 -0.000 -0.000 0.992 0.000 0.000 0.000 0.000 0.000 0.006 -0.000 0.000 0.000 0.000 -0.000 0.992 atomic mag. moment = 1.948250 N of occupied +U levels = 7.924624 --- exit write_ns --- --- in v_hubbard --- Hubbard energy 0.0032 ------- Magnetic moment per site: atom: 1 charge: 8.4951 magn: 0.3671 constr: 0.0000 atom: 2 charge: 5.8994 magn: 0.3424 constr: 0.0000 total cpu time spent up to now is 4.3 secs total energy = -227.03775118 Ry Harris-Foulkes estimate = -227.32658447 Ry estimated scf accuracy < 1.73442458 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 1.0 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.97461 3.00855 7.98316 spin 1 eigenvalues: 0.992 0.992 0.997 0.997 0.997 eigenvectors: 0.007 0.993 0.000 0.000 0.000 0.000 0.000 0.103 0.016 0.881 0.000 0.000 0.433 0.466 0.101 0.993 0.007 0.000 0.000 0.000 0.000 0.000 0.464 0.518 0.018 occupations: 0.992 -0.000 -0.000 0.000 0.000 -0.000 0.997 -0.000 0.000 0.000 -0.000 -0.000 0.997 0.000 0.000 0.000 0.000 0.000 0.992 -0.000 0.000 0.000 0.000 -0.000 0.997 spin 2 eigenvalues: 0.009 0.009 0.997 0.997 0.997 eigenvectors: 0.720 0.280 0.000 0.000 0.000 0.000 0.000 0.106 0.033 0.861 0.000 0.000 0.416 0.456 0.128 0.280 0.720 0.000 0.000 0.000 0.000 0.000 0.478 0.512 0.011 occupations: 0.009 -0.000 -0.000 0.000 0.000 -0.000 0.997 -0.000 0.000 0.000 -0.000 -0.000 0.997 0.000 0.000 0.000 0.000 0.000 0.009 -0.000 0.000 0.000 0.000 -0.000 0.997 atomic mag. moment = 1.966061 N of occupied +U levels = 7.983165 --- exit write_ns --- --- in v_hubbard --- Hubbard energy 0.0034 ------- Magnetic moment per site: atom: 1 charge: 8.3583 magn: 0.7310 constr: 0.0000 atom: 2 charge: 6.0569 magn: 0.2730 constr: 0.0000 total cpu time spent up to now is 5.2 secs total energy = -226.94748745 Ry Harris-Foulkes estimate = -227.08131917 Ry estimated scf accuracy < 0.76242599 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 1.0 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99193 3.02499 8.01692 spin 1 eigenvalues: 0.997 0.997 0.999 0.999 0.999 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.110 0.042 0.848 0.000 0.000 0.380 0.479 0.141 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.511 0.479 0.011 occupations: 0.997 -0.000 -0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.997 -0.000 0.000 0.000 0.000 -0.000 0.999 spin 2 eigenvalues: 0.014 0.014 0.999 0.999 0.999 eigenvectors: 0.560 0.440 0.000 0.000 0.000 0.000 0.000 0.109 0.007 0.883 0.000 0.000 0.435 0.478 0.087 0.440 0.560 0.000 0.000 0.000 0.000 0.000 0.456 0.514 0.029 occupations: 0.014 -0.000 -0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.014 -0.000 0.000 0.000 0.000 -0.000 0.999 atomic mag. moment = 1.966936 N of occupied +U levels = 8.016915 --- exit write_ns --- --- in v_hubbard --- Hubbard energy 0.0064 ------- Magnetic moment per site: atom: 1 charge: 8.1990 magn: 1.5149 constr: 0.0000 atom: 2 charge: 6.1685 magn: 0.1143 constr: 0.0000 total cpu time spent up to now is 6.2 secs total energy = -227.00291926 Ry Harris-Foulkes estimate = -226.98311044 Ry estimated scf accuracy < 0.22363519 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 1.0 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99723 3.02823 8.02546 spin 1 eigenvalues: 0.999 0.999 1.000 1.000 1.000 eigenvectors: 0.002 0.998 0.000 0.000 0.000 0.000 0.000 0.106 0.009 0.886 0.000 0.000 0.455 0.456 0.090 0.998 0.002 0.000 0.000 0.000 0.000 0.000 0.440 0.536 0.024 occupations: 0.999 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.999 -0.000 0.000 0.000 0.000 -0.000 1.000 spin 2 eigenvalues: 0.015 0.015 0.999 0.999 0.999 eigenvectors: 0.752 0.248 0.000 0.000 0.000 0.000 0.000 0.097 0.013 0.890 0.000 0.000 0.381 0.533 0.086 0.248 0.752 0.000 0.000 0.000 0.000 0.000 0.522 0.453 0.024 occupations: 0.015 -0.000 -0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.015 -0.000 0.000 0.000 0.000 -0.000 0.999 atomic mag. moment = 1.969002 N of occupied +U levels = 8.025461 --- exit write_ns --- negative rho (up, down): 0.000E+00 1.337E-03 --- in v_hubbard --- Hubbard energy 0.0075 ------- Magnetic moment per site: atom: 1 charge: 8.0743 magn: 1.9818 constr: 0.0000 atom: 2 charge: 6.3066 magn: 0.0109 constr: 0.0000 total cpu time spent up to now is 7.1 secs total energy = -226.98452986 Ry Harris-Foulkes estimate = -227.00993133 Ry estimated scf accuracy < 0.07635134 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 1.1 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99778 3.04466 8.04245 spin 1 eigenvalues: 0.999 0.999 1.000 1.000 1.000 eigenvectors: 0.006 0.994 0.000 0.000 0.000 0.000 0.000 0.116 0.056 0.828 0.000 0.000 0.412 0.421 0.167 0.994 0.006 0.000 0.000 0.000 0.000 0.000 0.472 0.523 0.005 occupations: 0.999 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.999 -0.000 0.000 0.000 0.000 -0.000 1.000 spin 2 eigenvalues: 0.023 0.023 1.000 1.000 1.000 eigenvectors: 0.137 0.863 0.000 0.000 0.000 0.000 0.000 0.103 0.008 0.888 0.000 0.000 0.424 0.493 0.084 0.863 0.137 0.000 0.000 0.000 0.000 0.000 0.473 0.499 0.028 occupations: 0.023 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.023 -0.000 0.000 0.000 0.000 -0.000 1.000 atomic mag. moment = 1.953117 N of occupied +U levels = 8.042446 --- exit write_ns --- negative rho (up, down): 0.000E+00 2.115E-04 --- in v_hubbard --- Hubbard energy 0.0110 ------- Magnetic moment per site: atom: 1 charge: 8.1100 magn: 1.9184 constr: 0.0000 atom: 2 charge: 6.2700 magn: 0.0064 constr: 0.0000 total cpu time spent up to now is 8.0 secs total energy = -227.00226333 Ry Harris-Foulkes estimate = -227.00418023 Ry estimated scf accuracy < 0.00663113 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-05, avg # of iterations = 1.6 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99789 3.04107 8.03896 spin 1 eigenvalues: 0.999 0.999 1.000 1.000 1.000 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.098 0.002 0.899 0.000 0.000 0.494 0.435 0.071 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.407 0.563 0.030 occupations: 0.999 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.999 -0.000 0.000 0.000 0.000 -0.000 1.000 spin 2 eigenvalues: 0.021 0.021 1.000 1.000 1.000 eigenvectors: 0.003 0.997 0.000 0.000 0.000 0.000 0.000 0.099 0.014 0.887 0.000 0.000 0.429 0.478 0.093 0.997 0.003 0.000 0.000 0.000 0.000 0.000 0.472 0.508 0.020 occupations: 0.021 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.021 -0.000 0.000 0.000 0.000 -0.000 1.000 atomic mag. moment = 1.956820 N of occupied +U levels = 8.038955 --- exit write_ns --- negative rho (up, down): 0.000E+00 2.342E-04 --- in v_hubbard --- Hubbard energy 0.0128 ------- Magnetic moment per site: atom: 1 charge: 8.1231 magn: 1.9314 constr: 0.0000 atom: 2 charge: 6.2505 magn: -0.0093 constr: 0.0000 total cpu time spent up to now is 9.0 secs total energy = -227.00235555 Ry Harris-Foulkes estimate = -227.00287537 Ry estimated scf accuracy < 0.00134705 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-06, avg # of iterations = 1.1 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99791 3.03806 8.03597 spin 1 eigenvalues: 0.999 0.999 1.000 1.000 1.000 eigenvectors: 0.003 0.997 0.000 0.000 0.000 0.000 0.000 0.116 0.106 0.778 0.000 0.000 0.365 0.414 0.221 0.997 0.003 0.000 0.000 0.000 0.000 0.000 0.519 0.480 0.000 occupations: 0.999 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.999 -0.000 0.000 0.000 0.000 -0.000 1.000 spin 2 eigenvalues: 0.020 0.020 1.000 1.000 1.000 eigenvectors: 0.673 0.327 0.000 0.000 0.000 0.000 0.000 0.106 0.030 0.863 0.000 0.000 0.438 0.436 0.126 0.327 0.673 0.000 0.000 0.000 0.000 0.000 0.456 0.534 0.010 occupations: 0.020 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.020 -0.000 0.000 0.000 0.000 -0.000 1.000 atomic mag. moment = 1.959858 N of occupied +U levels = 8.035968 --- exit write_ns --- negative rho (up, down): 0.000E+00 1.773E-04 --- in v_hubbard --- Hubbard energy 0.0123 ------- Magnetic moment per site: atom: 1 charge: 8.1251 magn: 1.9253 constr: 0.0000 atom: 2 charge: 6.2473 magn: -0.0132 constr: 0.0000 total cpu time spent up to now is 9.9 secs total energy = -227.00259035 Ry Harris-Foulkes estimate = -227.00260350 Ry estimated scf accuracy < 0.00004373 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 2.8 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99791 3.03749 8.03540 spin 1 eigenvalues: 0.999 0.999 1.000 1.000 1.000 eigenvectors: 0.001 0.999 0.000 0.000 0.000 0.000 0.000 0.110 0.009 0.881 0.000 0.000 0.401 0.511 0.087 0.999 0.001 0.000 0.000 0.000 0.000 0.000 0.488 0.480 0.032 occupations: 0.999 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.999 -0.000 0.000 0.000 0.000 -0.000 1.000 spin 2 eigenvalues: 0.019 0.019 1.000 1.000 1.000 eigenvectors: 0.048 0.952 0.000 0.000 0.000 0.000 0.000 0.110 0.014 0.876 0.000 0.000 0.440 0.458 0.102 0.952 0.048 0.000 0.000 0.000 0.000 0.000 0.450 0.528 0.022 occupations: 0.019 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.019 -0.000 0.000 0.000 0.000 -0.000 1.000 atomic mag. moment = 1.960423 N of occupied +U levels = 8.035400 --- exit write_ns --- negative rho (up, down): 0.000E+00 2.114E-04 --- in v_hubbard --- Hubbard energy 0.0124 ------- Magnetic moment per site: atom: 1 charge: 8.1250 magn: 1.9343 constr: 0.0000 atom: 2 charge: 6.2479 magn: -0.0223 constr: 0.0000 total cpu time spent up to now is 10.9 secs total energy = -227.00259755 Ry Harris-Foulkes estimate = -227.00262201 Ry estimated scf accuracy < 0.00012020 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 1.6 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99791 3.03771 8.03562 spin 1 eigenvalues: 0.999 0.999 1.000 1.000 1.000 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.104 0.003 0.893 0.000 0.000 0.446 0.519 0.035 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.450 0.478 0.072 occupations: 0.999 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.999 -0.000 0.000 0.000 0.000 -0.000 1.000 spin 2 eigenvalues: 0.019 0.019 1.000 1.000 1.000 eigenvectors: 0.769 0.231 0.000 0.000 0.000 0.000 0.000 0.101 0.007 0.891 0.000 0.000 0.425 0.494 0.081 0.231 0.769 0.000 0.000 0.000 0.000 0.000 0.474 0.498 0.028 occupations: 0.019 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.019 -0.000 0.000 0.000 0.000 -0.000 1.000 atomic mag. moment = 1.960200 N of occupied +U levels = 8.035616 --- exit write_ns --- negative rho (up, down): 0.000E+00 2.351E-04 --- in v_hubbard --- Hubbard energy 0.0123 ------- Magnetic moment per site: atom: 1 charge: 8.1234 magn: 1.9386 constr: 0.0000 atom: 2 charge: 6.2498 magn: -0.0255 constr: 0.0000 total cpu time spent up to now is 11.9 secs total energy = -227.00260789 Ry Harris-Foulkes estimate = -227.00261075 Ry estimated scf accuracy < 0.00001061 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 1.4 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99791 3.03780 8.03571 spin 1 eigenvalues: 0.999 0.999 1.000 1.000 1.000 eigenvectors: 0.001 0.999 0.000 0.000 0.000 0.000 0.000 0.101 0.034 0.865 0.000 0.000 0.386 0.491 0.123 0.999 0.001 0.000 0.000 0.000 0.000 0.000 0.513 0.476 0.012 occupations: 0.999 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.999 -0.000 0.000 0.000 0.000 -0.000 1.000 spin 2 eigenvalues: 0.020 0.020 1.000 1.000 1.000 eigenvectors: 0.013 0.987 0.000 0.000 0.000 0.000 0.000 0.103 0.005 0.892 0.000 0.000 0.418 0.508 0.074 0.987 0.013 0.000 0.000 0.000 0.000 0.000 0.480 0.487 0.033 occupations: 0.020 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.020 -0.000 0.000 0.000 0.000 -0.000 1.000 atomic mag. moment = 1.960104 N of occupied +U levels = 8.035711 --- exit write_ns --- negative rho (up, down): 0.000E+00 2.388E-04 --- in v_hubbard --- Hubbard energy 0.0122 ------- Magnetic moment per site: atom: 1 charge: 8.1227 magn: 1.9387 constr: 0.0000 atom: 2 charge: 6.2501 magn: -0.0258 constr: 0.0000 total cpu time spent up to now is 12.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1021 PWs) bands (ev): -9.9360 -3.6125 -3.6125 -1.2325 -1.2325 -1.2325 5.0218 6.0390 6.0390 6.0390 19.1937 19.1937 20.9793 20.9793 20.9793 33.4552 occupation numbers 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 k = 0.0000 0.0000 0.2500 ( 1049 PWs) bands (ev): -9.6340 -3.5481 -3.3571 -1.4807 -1.4807 -1.2149 3.0135 6.4119 6.4119 8.0954 15.2379 20.0275 20.6341 20.6341 25.2661 27.4459 occupation numbers 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 k = 0.0000 0.0000-0.5000 ( 1044 PWs) bands (ev): -9.2921 -3.4835 -3.2452 -1.7134 -1.7134 -1.1968 2.0780 6.7890 6.7890 10.5133 11.5582 20.1570 20.1570 22.3014 23.1084 29.6985 occupation numbers 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 k = 0.0000 0.2500 0.2500 ( 1057 PWs) bands (ev): -9.4765 -3.4108 -3.0410 -1.6006 -1.4654 -1.3854 3.0985 4.7796 6.5919 9.6838 15.1767 15.9393 21.0770 22.7644 25.6018 28.5105 occupation numbers 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 k = 0.0000 0.2500-0.5000 ( 1060 PWs) bands (ev): -9.3017 -3.3333 -2.7422 -1.6706 -1.6273 -1.3705 2.5683 4.8017 6.7696 10.5604 12.6981 16.2714 21.4578 21.9180 26.9480 27.9791 occupation numbers 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 k = 0.0000-0.5000-0.5000 ( 1056 PWs) bands (ev): -9.3014 -3.2354 -2.2063 -1.5733 -1.5397 -1.5397 3.4188 3.4188 6.7490 8.9369 14.7595 14.7595 19.9810 24.0519 26.7911 26.7911 occupation numbers 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 k = 0.2500 0.2500 0.2500 ( 1060 PWs) bands (ev): -9.3073 -2.9820 -2.9820 -1.7611 -1.7611 -1.4154 3.2198 5.4264 5.4264 10.1754 15.3296 15.3296 17.9739 24.2686 24.2686 27.9612 occupation numbers 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 k = 0.2500 0.2500-0.5000 ( 1042 PWs) bands (ev): -9.1194 -2.9033 -2.6084 -2.1180 -1.7381 -1.5763 3.3477 4.8174 6.1203 10.5578 13.2113 14.5247 19.4737 23.0756 23.4137 26.4216 occupation numbers 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 k = 0.2500-0.5000-0.5000 ( 1036 PWs) bands (ev): -8.9230 -2.7162 -2.1975 -2.1005 -2.1005 -2.0269 4.4574 4.4574 6.1296 9.7548 13.3854 13.3854 18.5977 21.7879 24.4502 24.4502 occupation numbers 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 k =-0.5000-0.5000-0.5000 ( 1064 PWs) bands (ev): -8.4878 -2.5564 -2.5564 -2.5564 -2.1890 -2.1890 5.6370 5.6370 5.6370 11.8006 11.8006 11.8006 14.0915 23.7546 23.7546 23.7546 occupation numbers 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 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1021 PWs) bands (ev): -9.9498 -0.1036 -0.1036 -0.1036 5.6246 6.0064 6.0064 6.0064 8.0677 8.0677 20.0263 20.0263 21.4284 21.4284 21.4284 34.0192 occupation numbers 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 k = 0.0000 0.0000 0.2500 ( 1049 PWs) bands (ev): -9.6572 -0.3890 -0.3890 -0.0840 3.0639 6.4047 6.4047 8.1059 8.1215 8.7856 15.9042 20.7243 21.0734 21.0734 25.7542 28.0439 occupation numbers 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 k = 0.0000 0.0000-0.5000 ( 1044 PWs) bands (ev): -9.3308 -0.6514 -0.6514 -0.0640 1.7517 6.7987 6.7987 8.1768 8.8616 10.9886 12.0778 20.5802 20.5802 22.2962 24.3925 29.8899 occupation numbers 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 k = 0.0000 0.2500 0.2500 ( 1057 PWs) bands (ev): -9.4993 -0.5532 -0.3720 -0.2678 3.3177 4.5872 6.5804 8.2493 8.6286 10.0536 15.8770 16.5947 21.5394 22.9496 26.3015 28.6593 occupation numbers 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 k = 0.0000 0.2500-0.5000 ( 1060 PWs) bands (ev): -9.3232 -0.6310 -0.5439 -0.2515 2.4409 4.8708 6.7502 8.1899 8.8555 11.2731 13.1498 16.9767 21.9324 22.0174 27.7768 28.1479 occupation numbers 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 k = 0.0000-0.5000-0.5000 ( 1056 PWs) bands (ev): -9.3049 -0.5422 -0.4336 -0.4336 3.4763 3.4763 6.6986 7.7028 8.9390 10.4044 15.2993 15.2993 20.1141 24.7890 26.9598 26.9598 occupation numbers 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 k = 0.2500 0.2500 0.2500 ( 1060 PWs) bands (ev): -9.3299 -0.7306 -0.7306 -0.3255 3.4445 5.3618 5.3618 8.5653 8.5653 10.5944 16.0622 16.0622 18.4621 24.3713 24.3713 28.4820 occupation numbers 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 k = 0.2500 0.2500-0.5000 ( 1042 PWs) bands (ev): -9.1410 -1.1205 -0.7388 -0.5187 3.4043 4.8695 6.1912 8.4339 8.8320 11.2017 13.7109 15.3492 20.1003 23.1494 23.6257 26.7348 occupation numbers 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 k = 0.2500-0.5000-0.5000 ( 1036 PWs) bands (ev): -8.9438 -1.1123 -1.1123 -1.0508 4.6003 4.6003 6.1769 8.3257 8.9455 10.8361 13.9681 13.9681 19.4354 21.9056 24.5807 24.5807 occupation numbers 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 k =-0.5000-0.5000-0.5000 ( 1064 PWs) bands (ev): -8.5352 -1.6266 -1.6266 -1.6266 5.7745 5.7745 5.7745 8.9517 8.9517 12.4472 12.4472 12.4472 14.9844 23.8711 23.8711 23.8711 occupation numbers 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 highest occupied, lowest unoccupied level (ev): 6.7987 6.0064 ! total energy = -227.00260963 Ry Harris-Foulkes estimate = -227.00260992 Ry estimated scf accuracy < 0.00000067 Ry total all-electron energy = -3191.741207 Ry The total energy is the sum of the following terms: one-electron contribution = -28.23800773 Ry hartree contribution = 30.71376546 Ry xc contribution = -48.77975118 Ry ewald contribution = -86.09013816 Ry Hubbard energy = 0.01223521 Ry one-center paw contrib. = -94.62071324 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 11 iterations Writing output data file NiO2.save init_run : 1.08s CPU 1.16s WALL ( 1 calls) electrons : 10.54s CPU 10.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.14s CPU 0.16s WALL ( 1 calls) potinit : 0.55s CPU 0.57s WALL ( 1 calls) Called by electrons: c_bands : 3.63s CPU 3.69s WALL ( 11 calls) sum_band : 0.98s CPU 0.98s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.21s CPU 0.21s WALL ( 12 calls) newd : 0.21s CPU 0.21s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 480 calls) cegterg : 3.36s CPU 3.40s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 220 calls) addusdens : 0.27s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 2.56s CPU 2.58s WALL ( 611 calls) s_psi : 0.09s CPU 0.08s WALL ( 631 calls) g_psi : 0.03s CPU 0.03s WALL ( 371 calls) cdiaghg : 0.41s CPU 0.43s WALL ( 591 calls) cegterg:over : 0.14s CPU 0.14s WALL ( 371 calls) cegterg:upda : 0.05s CPU 0.07s WALL ( 371 calls) cegterg:last : 0.03s CPU 0.04s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 2.28s CPU 2.30s WALL ( 611 calls) h_psi:vnl : 0.18s CPU 0.19s WALL ( 611 calls) add_vuspsi : 0.09s CPU 0.09s WALL ( 611 calls) vhpsi : 0.08s CPU 0.09s WALL ( 611 calls) General routines calbec : 0.22s CPU 0.22s WALL ( 1682 calls) fft : 0.13s CPU 0.15s WALL ( 362 calls) ffts : 0.01s CPU 0.01s WALL ( 46 calls) fftw : 2.58s CPU 2.60s WALL ( 19164 calls) interpolate : 0.03s CPU 0.02s WALL ( 46 calls) davcio : 0.00s CPU 0.02s WALL ( 40 calls) Parallel routines fft_scatter : 1.20s CPU 1.05s WALL ( 19572 calls) Hubbard U routines new_ns : 0.03s CPU 0.03s WALL ( 11 calls) vhpsi : 0.08s CPU 0.09s WALL ( 611 calls) PAW routines PAW_pot : 5.99s CPU 6.14s WALL ( 12 calls) PAW_symme : 0.03s CPU 0.04s WALL ( 23 calls) PWSCF : 12.65s CPU 13.44s WALL This run was terminated on: 11:36:21 11Aug2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=