Program PWSCF v.5.1 starts on 11Aug2014 at 11:36:22 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 Atomic positions and unit cell read from directory: ./NiO2.save/ 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 44 2766 2094 446 Max 149 125 45 2769 2100 449 Sum 593 497 177 11067 8385 1791 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= 9 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 Ry 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 No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 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= 84 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0089286 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0089286 k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0089286 k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0089286 k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0089286 k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 9) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0357143 k( 10) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0357143 k( 11) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0357143 k( 12) = ( 0.0000000 0.2500000 0.6666667), wk = 0.0357143 k( 13) = ( 0.0000000 0.2500000 0.8333333), wk = 0.0357143 k( 14) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0357143 k( 15) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 16) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0178571 k( 17) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0178571 k( 18) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0178571 k( 19) = ( 0.0000000 -0.5000000 0.6666667), wk = 0.0178571 k( 20) = ( 0.0000000 -0.5000000 0.8333333), wk = 0.0178571 k( 21) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0357143 k( 24) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0357143 k( 25) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0357143 k( 26) = ( 0.2500000 0.2500000 0.6666667), wk = 0.0357143 k( 27) = ( 0.2500000 0.2500000 0.8333333), wk = 0.0357143 k( 28) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0357143 k( 29) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 30) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0357143 k( 31) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0357143 k( 32) = ( 0.2500000 -0.5000000 0.5000000), wk = 0.0357143 k( 33) = ( 0.2500000 -0.5000000 0.6666667), wk = 0.0357143 k( 34) = ( 0.2500000 -0.5000000 0.8333333), wk = 0.0357143 k( 35) = ( 0.2500000 -0.5000000 1.0000000), wk = 0.0357143 k( 36) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 37) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0089286 k( 38) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0089286 k( 39) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0089286 k( 40) = ( -0.5000000 -0.5000000 0.6666667), wk = 0.0089286 k( 41) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0089286 k( 42) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0089286 k( 43) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 44) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0089286 k( 45) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0089286 k( 46) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0089286 k( 47) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0089286 k( 48) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0089286 k( 49) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0089286 k( 50) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 51) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0357143 k( 52) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0357143 k( 53) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0357143 k( 54) = ( 0.0000000 0.2500000 0.6666667), wk = 0.0357143 k( 55) = ( 0.0000000 0.2500000 0.8333333), wk = 0.0357143 k( 56) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0357143 k( 57) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 58) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0178571 k( 59) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0178571 k( 60) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0178571 k( 61) = ( 0.0000000 -0.5000000 0.6666667), wk = 0.0178571 k( 62) = ( 0.0000000 -0.5000000 0.8333333), wk = 0.0178571 k( 63) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0178571 k( 64) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 65) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0357143 k( 66) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0357143 k( 67) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0357143 k( 68) = ( 0.2500000 0.2500000 0.6666667), wk = 0.0357143 k( 69) = ( 0.2500000 0.2500000 0.8333333), wk = 0.0357143 k( 70) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0357143 k( 71) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 72) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0357143 k( 73) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0357143 k( 74) = ( 0.2500000 -0.5000000 0.5000000), wk = 0.0357143 k( 75) = ( 0.2500000 -0.5000000 0.6666667), wk = 0.0357143 k( 76) = ( 0.2500000 -0.5000000 0.8333333), wk = 0.0357143 k( 77) = ( 0.2500000 -0.5000000 1.0000000), wk = 0.0357143 k( 78) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 79) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0089286 k( 80) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0089286 k( 81) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0089286 k( 82) = ( -0.5000000 -0.5000000 0.6666667), wk = 0.0089286 k( 83) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0089286 k( 84) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0089286 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0089286 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0089286 k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0089286 k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0089286 k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0089286 k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 9) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0357143 k( 10) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0357143 k( 11) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0357143 k( 12) = ( 0.0000000 0.2500000 0.6666667), wk = 0.0357143 k( 13) = ( 0.0000000 0.2500000 0.8333333), wk = 0.0357143 k( 14) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0357143 k( 15) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 16) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0178571 k( 17) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0178571 k( 18) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0178571 k( 19) = ( 0.0000000 -0.5000000 0.6666667), wk = 0.0178571 k( 20) = ( 0.0000000 -0.5000000 0.8333333), wk = 0.0178571 k( 21) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0357143 k( 24) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0357143 k( 25) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0357143 k( 26) = ( 0.2500000 0.2500000 0.6666667), wk = 0.0357143 k( 27) = ( 0.2500000 0.2500000 0.8333333), wk = 0.0357143 k( 28) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0357143 k( 29) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 30) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0357143 k( 31) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0357143 k( 32) = ( 0.2500000 -0.5000000 0.5000000), wk = 0.0357143 k( 33) = ( 0.2500000 -0.5000000 0.6666667), wk = 0.0357143 k( 34) = ( 0.2500000 -0.5000000 0.8333333), wk = 0.0357143 k( 35) = ( 0.2500000 -0.5000000 1.0000000), wk = 0.0357143 k( 36) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 37) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0089286 k( 38) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0089286 k( 39) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0089286 k( 40) = ( -0.5000000 -0.5000000 0.6666667), wk = 0.0089286 k( 41) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0089286 k( 42) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0089286 k( 43) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 44) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0089286 k( 45) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0089286 k( 46) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0089286 k( 47) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0089286 k( 48) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0089286 k( 49) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0089286 k( 50) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 51) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0357143 k( 52) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0357143 k( 53) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0357143 k( 54) = ( 0.0000000 0.2500000 0.6666667), wk = 0.0357143 k( 55) = ( 0.0000000 0.2500000 0.8333333), wk = 0.0357143 k( 56) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0357143 k( 57) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 58) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0178571 k( 59) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0178571 k( 60) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0178571 k( 61) = ( 0.0000000 -0.5000000 0.6666667), wk = 0.0178571 k( 62) = ( 0.0000000 -0.5000000 0.8333333), wk = 0.0178571 k( 63) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0178571 k( 64) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 65) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0357143 k( 66) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0357143 k( 67) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0357143 k( 68) = ( 0.2500000 0.2500000 0.6666667), wk = 0.0357143 k( 69) = ( 0.2500000 0.2500000 0.8333333), wk = 0.0357143 k( 70) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0357143 k( 71) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 72) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0357143 k( 73) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0357143 k( 74) = ( 0.2500000 -0.5000000 0.5000000), wk = 0.0357143 k( 75) = ( 0.2500000 -0.5000000 0.6666667), wk = 0.0357143 k( 76) = ( 0.2500000 -0.5000000 0.8333333), wk = 0.0357143 k( 77) = ( 0.2500000 -0.5000000 1.0000000), wk = 0.0357143 k( 78) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 79) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0089286 k( 80) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0089286 k( 81) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0089286 k( 82) = ( -0.5000000 -0.5000000 0.6666667), wk = 0.0089286 k( 83) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0089286 k( 84) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0089286 Dense grid: 11067 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 8385 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 274, 9) Atomic Hubbard wavefuncts 0.02 Mb ( 274, 5) NL pseudopotentials 0.11 Mb ( 274, 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 ( 159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 274, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 26, 9) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./NiO2.save/charge-density.dat negative rho (up, down): 0.000E+00 2.388E-04 --- in v_hubbard --- Hubbard energy 0.0122 ------- 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) = 4.99791 3.03780 8.03571 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 0.109 0.018 0.873 0.000 0.000 0.400 0.494 0.106 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.491 0.488 0.021 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: 0.016 0.984 0.000 0.000 0.000 0.000 0.000 0.099 0.001 0.900 0.000 0.000 0.452 0.486 0.062 0.984 0.016 0.000 0.000 0.000 0.000 0.000 0.449 0.513 0.038 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 --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 13 randomized atomic wfcs 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 Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.7 secs Computing kpt #: 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kpt #: 28 total cpu time spent up to now is 3.4 secs Computing kpt #: 29 total cpu time spent up to now is 3.4 secs Computing kpt #: 30 total cpu time spent up to now is 3.5 secs Computing kpt #: 31 total cpu time spent up to now is 3.5 secs Computing kpt #: 32 total cpu time spent up to now is 3.6 secs Computing kpt #: 33 total cpu time spent up to now is 3.6 secs Computing kpt #: 34 total cpu time spent up to now is 3.6 secs Computing kpt #: 35 total cpu time spent up to now is 3.7 secs Computing kpt #: 36 total cpu time spent up to now is 3.7 secs Computing kpt #: 37 total cpu time spent up to now is 3.8 secs Computing kpt #: 38 total cpu time spent up to now is 3.8 secs Computing kpt #: 39 total cpu time spent up to now is 3.8 secs Computing kpt #: 40 total cpu time spent up to now is 3.9 secs Computing kpt #: 41 total cpu time spent up to now is 3.9 secs Computing kpt #: 42 total cpu time spent up to now is 4.0 secs Computing kpt #: 43 total cpu time spent up to now is 4.0 secs Computing kpt #: 44 total cpu time spent up to now is 4.1 secs Computing kpt #: 45 total cpu time spent up to now is 4.1 secs Computing kpt #: 46 total cpu time spent up to now is 4.2 secs Computing kpt #: 47 total cpu time spent up to now is 4.2 secs Computing kpt #: 48 total cpu time spent up to now is 4.3 secs Computing kpt #: 49 total cpu time spent up to now is 4.3 secs Computing kpt #: 50 total cpu time spent up to now is 4.4 secs Computing kpt #: 51 total cpu time spent up to now is 4.4 secs Computing kpt #: 52 total cpu time spent up to now is 4.5 secs Computing kpt #: 53 total cpu time spent up to now is 4.5 secs Computing kpt #: 54 total cpu time spent up to now is 4.6 secs Computing kpt #: 55 total cpu time spent up to now is 4.6 secs Computing kpt #: 56 total cpu time spent up to now is 4.7 secs Computing kpt #: 57 total cpu time spent up to now is 4.7 secs Computing kpt #: 58 total cpu time spent up to now is 4.7 secs Computing kpt #: 59 total cpu time spent up to now is 4.8 secs Computing kpt #: 60 total cpu time spent up to now is 4.8 secs Computing kpt #: 61 total cpu time spent up to now is 4.9 secs Computing kpt #: 62 total cpu time spent up to now is 4.9 secs Computing kpt #: 63 total cpu time spent up to now is 5.0 secs Computing kpt #: 64 total cpu time spent up to now is 5.0 secs Computing kpt #: 65 total cpu time spent up to now is 5.1 secs Computing kpt #: 66 total cpu time spent up to now is 5.1 secs Computing kpt #: 67 total cpu time spent up to now is 5.2 secs Computing kpt #: 68 total cpu time spent up to now is 5.2 secs Computing kpt #: 69 total cpu time spent up to now is 5.3 secs Computing kpt #: 70 total cpu time spent up to now is 5.3 secs Computing kpt #: 71 total cpu time spent up to now is 5.3 secs Computing kpt #: 72 total cpu time spent up to now is 5.4 secs Computing kpt #: 73 total cpu time spent up to now is 5.4 secs Computing kpt #: 74 total cpu time spent up to now is 5.5 secs Computing kpt #: 75 total cpu time spent up to now is 5.5 secs Computing kpt #: 76 total cpu time spent up to now is 5.6 secs Computing kpt #: 77 total cpu time spent up to now is 5.6 secs Computing kpt #: 78 total cpu time spent up to now is 5.7 secs Computing kpt #: 79 total cpu time spent up to now is 5.7 secs Computing kpt #: 80 total cpu time spent up to now is 5.8 secs Computing kpt #: 81 total cpu time spent up to now is 5.8 secs Computing kpt #: 82 total cpu time spent up to now is 5.9 secs Computing kpt #: 83 total cpu time spent up to now is 5.9 secs Computing kpt #: 84 total cpu time spent up to now is 6.0 secs ethr = 6.25E-09, avg # of iterations = 11.0 total cpu time spent up to now is 6.0 secs End of band structure calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1021 PWs) bands (ev): -9.9403 -3.6185 -3.6182 -1.2383 -1.2379 -1.2379 5.0195 6.0343 6.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1667 ( 1049 PWs) bands (ev): -9.7932 -3.5861 -3.4783 -1.3642 -1.3642 -1.2294 3.7186 6.2204 6.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3333 ( 1048 PWs) bands (ev): -9.4737 -3.5214 -3.2832 -1.6041 -1.6041 -1.2117 2.4825 6.5944 6.5944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.5000 ( 1044 PWs) bands (ev): -9.2967 -3.4892 -3.2509 -1.7186 -1.7186 -1.2025 2.0749 6.7837 6.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.6667 ( 1048 PWs) bands (ev): -9.4737 -3.5214 -3.2832 -1.6041 -1.6041 -1.2117 2.4825 6.5944 6.5944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.8333 ( 1049 PWs) bands (ev): -9.7932 -3.5861 -3.4783 -1.3642 -1.3642 -1.2294 3.7186 6.2204 6.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 1.0000 ( 1021 PWs) bands (ev): -9.9403 -3.6185 -3.6182 -1.2383 -1.2379 -1.2379 5.0195 6.0343 6.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.0000 ( 1049 PWs) bands (ev): -9.6384 -3.5540 -3.3628 -1.4863 -1.4860 -1.2203 3.0106 6.4069 6.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.1667 ( 1045 PWs) bands (ev): -9.5615 -3.4661 -3.2173 -1.5516 -1.4672 -1.3176 3.1080 5.2958 6.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.3333 ( 1054 PWs) bands (ev): -9.3962 -3.3766 -2.8861 -1.6470 -1.5410 -1.3951 2.8980 4.6400 6.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.5000 ( 1060 PWs) bands (ev): -9.3064 -3.3390 -2.7482 -1.6758 -1.6326 -1.3761 2.5653 4.7979 6.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.6667 ( 1054 PWs) bands (ev): -9.3962 -3.3766 -2.8861 -1.6470 -1.5410 -1.3951 2.8980 4.6400 6.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.8333 ( 1045 PWs) bands (ev): -9.5615 -3.4661 -3.2173 -1.5516 -1.4672 -1.3176 3.1080 5.2958 6.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 1.0000 ( 1049 PWs) bands (ev): -9.6384 -3.5540 -3.3628 -1.4863 -1.4860 -1.2203 3.0106 6.4069 6.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1044 PWs) bands (ev): -9.2967 -3.4894 -3.2506 -1.7189 -1.7186 -1.2022 2.0750 6.7837 6.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.1667 ( 1068 PWs) bands (ev): -9.3028 -3.3976 -3.0148 -1.7028 -1.6763 -1.2897 2.2922 5.6438 6.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.3333 ( 1058 PWs) bands (ev): -9.3075 -3.2887 -2.4783 -1.6357 -1.5893 -1.4608 2.9214 4.0745 6.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.5000 ( 1056 PWs) bands (ev): -9.3061 -3.2411 -2.2127 -1.5787 -1.5453 -1.5450 3.4157 3.4157 6.7438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.6667 ( 1058 PWs) bands (ev): -9.3075 -3.2887 -2.4783 -1.6357 -1.5893 -1.4608 2.9214 4.0745 6.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.8333 ( 1068 PWs) bands (ev): -9.3028 -3.3976 -3.0148 -1.7028 -1.6763 -1.2897 2.2922 5.6438 6.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 1.0000 ( 1044 PWs) bands (ev): -9.2967 -3.4894 -3.2506 -1.7189 -1.7186 -1.2022 2.0750 6.7837 6.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.0000 ( 1057 PWs) bands (ev): -9.4811 -3.4168 -3.0468 -1.6061 -1.4707 -1.3907 3.0956 4.7757 6.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.1667 ( 1050 PWs) bands (ev): -9.3985 -3.1976 -3.0186 -1.7125 -1.5826 -1.4166 3.1528 5.0959 5.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.3333 ( 1038 PWs) bands (ev): -9.2206 -2.9522 -2.7920 -1.9447 -1.7856 -1.4663 3.2845 5.0544 5.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.5000 ( 1042 PWs) bands (ev): -9.1242 -2.9092 -2.6146 -2.1230 -1.7436 -1.5816 3.3445 4.8136 6.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.6667 ( 1038 PWs) bands (ev): -9.2206 -2.9522 -2.7920 -1.9447 -1.7856 -1.4663 3.2845 5.0544 5.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.8333 ( 1050 PWs) bands (ev): -9.3985 -3.1976 -3.0186 -1.7125 -1.5826 -1.4166 3.1528 5.0959 5.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 1.0000 ( 1057 PWs) bands (ev): -9.4811 -3.4168 -3.0468 -1.6061 -1.4707 -1.3907 3.0956 4.7757 6.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000 0.0000 ( 1060 PWs) bands (ev): -9.3064 -3.3393 -2.7479 -1.6761 -1.6326 -1.3758 2.5654 4.7979 6.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000 0.1667 ( 1048 PWs) bands (ev): -9.2169 -3.1049 -2.7014 -1.9841 -1.5655 -1.5187 2.9333 4.8517 6.3496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000 0.3333 ( 1040 PWs) bands (ev): -9.0279 -2.7910 -2.4466 -2.1950 -1.9151 -1.7212 3.8305 4.6672 6.0578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000 0.5000 ( 1036 PWs) bands (ev): -8.9278 -2.7222 -2.2039 -2.1058 -2.1055 -2.0320 4.4536 4.4536 6.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000 0.6667 ( 1040 PWs) bands (ev): -9.0279 -2.7910 -2.4466 -2.1950 -1.9151 -1.7212 3.8305 4.6672 6.0578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000 0.8333 ( 1048 PWs) bands (ev): -9.2169 -3.1049 -2.7014 -1.9841 -1.5655 -1.5187 2.9333 4.8517 6.3496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000 1.0000 ( 1060 PWs) bands (ev): -9.3064 -3.3393 -2.7479 -1.6761 -1.6326 -1.3758 2.5654 4.7979 6.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1056 PWs) bands (ev): -9.3061 -3.2414 -2.2124 -1.5790 -1.5450 -1.5450 3.4157 3.4157 6.7438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.1667 ( 1032 PWs) bands (ev): -9.1227 -2.9828 -2.2078 -1.8427 -1.8427 -1.7974 3.9318 3.9318 6.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.3333 ( 1048 PWs) bands (ev): -8.7190 -2.4598 -2.3431 -2.3431 -2.2860 -2.1994 5.0077 5.0077 5.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.5000 ( 1064 PWs) bands (ev): -8.4928 -2.5615 -2.5612 -2.5612 -2.1955 -2.1951 5.6322 5.6323 5.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.6667 ( 1048 PWs) bands (ev): -8.7190 -2.4598 -2.3431 -2.3431 -2.2860 -2.1994 5.0077 5.0077 5.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.8333 ( 1032 PWs) bands (ev): -9.1227 -2.9828 -2.2078 -1.8427 -1.8427 -1.7974 3.9318 3.9318 6.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 1.0000 ( 1056 PWs) bands (ev): -9.3061 -3.2414 -2.2124 -1.5790 -1.5450 -1.5450 3.4157 3.4157 6.7438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1021 PWs) bands (ev): -9.9544 -0.1103 -0.1103 -0.1070 5.6234 6.0012 6.0012 6.0012 8.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 1049 PWs) bands (ev): -9.8121 -0.2563 -0.2563 -0.0972 3.9216 6.2012 6.2012 7.4569 8.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 1048 PWs) bands (ev): -9.5037 -0.5291 -0.5291 -0.0775 2.3646 6.5958 6.5958 8.1428 8.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5000 ( 1044 PWs) bands (ev): -9.3360 -0.6577 -0.6577 -0.0675 1.7498 6.7927 6.7927 8.1705 8.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6667 ( 1048 PWs) bands (ev): -9.5037 -0.5291 -0.5291 -0.0775 2.3646 6.5958 6.5958 8.1428 8.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8333 ( 1049 PWs) bands (ev): -9.8121 -0.2563 -0.2563 -0.0972 3.9216 6.2012 6.2012 7.4569 8.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0000 ( 1021 PWs) bands (ev): -9.9544 -0.1103 -0.1103 -0.1070 5.6234 6.0012 6.0012 6.0012 8.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2500 0.0000 ( 1049 PWs) bands (ev): -9.6621 -0.3955 -0.3924 -0.0907 3.0615 6.3991 6.3992 8.1023 8.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1667 ( 1045 PWs) bands (ev): -9.5854 -0.4869 -0.3707 -0.1969 3.2733 5.1659 6.4878 8.1977 8.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3333 ( 1054 PWs) bands (ev): -9.4187 -0.6113 -0.4518 -0.2770 2.9819 4.5565 6.6601 8.2421 8.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5000 ( 1060 PWs) bands (ev): -9.3284 -0.6374 -0.5504 -0.2549 2.4387 4.8668 6.7442 8.1841 8.8520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2500 0.6667 ( 1054 PWs) bands (ev): -9.4187 -0.6113 -0.4518 -0.2770 2.9819 4.5565 6.6601 8.2421 8.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2500 0.8333 ( 1045 PWs) bands (ev): -9.5854 -0.4869 -0.3707 -0.1969 3.2733 5.1659 6.4878 8.1977 8.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2500 1.0000 ( 1049 PWs) bands (ev): -9.6621 -0.3955 -0.3924 -0.0907 3.0615 6.3991 6.3992 8.1023 8.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1044 PWs) bands (ev): -9.3360 -0.6577 -0.6547 -0.0707 1.7498 6.7927 6.7929 8.1731 8.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1667 ( 1068 PWs) bands (ev): -9.3335 -0.6541 -0.6016 -0.1653 2.0675 5.7022 6.7690 8.2068 8.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3333 ( 1058 PWs) bands (ev): -9.3206 -0.6043 -0.4925 -0.3496 2.8887 4.1421 6.7189 8.0511 8.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5000 ( 1056 PWs) bands (ev): -9.3101 -0.5487 -0.4401 -0.4370 3.4731 3.4732 6.6928 7.6996 8.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000-0.5000 0.6667 ( 1058 PWs) bands (ev): -9.3206 -0.6043 -0.4925 -0.3496 2.8887 4.1421 6.7189 8.0511 8.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000-0.5000 0.8333 ( 1068 PWs) bands (ev): -9.3335 -0.6541 -0.6016 -0.1653 2.0675 5.7022 6.7690 8.2068 8.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000-0.5000 1.0000 ( 1044 PWs) bands (ev): -9.3360 -0.6577 -0.6547 -0.0707 1.7498 6.7927 6.7929 8.1731 8.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500 0.2500 0.0000 ( 1057 PWs) bands (ev): -9.5043 -0.5566 -0.3785 -0.2744 3.3152 4.5833 6.5746 8.2465 8.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1667 ( 1050 PWs) bands (ev): -9.4219 -0.6690 -0.5172 -0.3244 3.3866 4.9706 5.8580 8.4216 8.5952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3333 ( 1038 PWs) bands (ev): -9.2432 -0.9385 -0.7686 -0.3867 3.4568 5.0240 5.7562 8.5067 8.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5000 ( 1042 PWs) bands (ev): -9.1463 -1.1264 -0.7421 -0.5252 3.4015 4.8654 6.1856 8.4275 8.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500 0.2500 0.6667 ( 1038 PWs) bands (ev): -9.2432 -0.9385 -0.7686 -0.3867 3.4568 5.0240 5.7562 8.5067 8.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500 0.2500 0.8333 ( 1050 PWs) bands (ev): -9.4219 -0.6690 -0.5172 -0.3244 3.3866 4.9706 5.8580 8.4216 8.5952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500 0.2500 1.0000 ( 1057 PWs) bands (ev): -9.5043 -0.5566 -0.3785 -0.2744 3.3152 4.5833 6.5746 8.2465 8.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 1060 PWs) bands (ev): -9.3283 -0.6344 -0.5504 -0.2581 2.4387 4.8669 6.7442 8.1869 8.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1667 ( 1048 PWs) bands (ev): -9.2390 -0.9665 -0.5226 -0.4434 2.9139 4.9021 6.3867 8.3208 8.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500-0.5000 0.3333 ( 1040 PWs) bands (ev): -9.0498 -1.2113 -0.9409 -0.6915 3.9413 4.7534 6.1275 8.4601 8.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5000 ( 1036 PWs) bands (ev): -8.9492 -1.1182 -1.1154 -1.0569 4.5960 4.5965 6.1712 8.3211 8.9412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500-0.5000 0.6667 ( 1040 PWs) bands (ev): -9.0498 -1.2113 -0.9409 -0.6915 3.9413 4.7534 6.1275 8.4601 8.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500-0.5000 0.8333 ( 1048 PWs) bands (ev): -9.2390 -0.9665 -0.5226 -0.4434 2.9139 4.9021 6.3867 8.3208 8.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2500-0.5000 1.0000 ( 1060 PWs) bands (ev): -9.3283 -0.6344 -0.5504 -0.2581 2.4387 4.8669 6.7442 8.1869 8.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1056 PWs) bands (ev): -9.3100 -0.5458 -0.4401 -0.4401 3.4731 3.4731 6.6928 7.7011 8.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1667 ( 1032 PWs) bands (ev): -9.1345 -0.8091 -0.8091 -0.7922 4.0462 4.0462 6.4144 8.0034 8.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3333 ( 1048 PWs) bands (ev): -8.7521 -1.3888 -1.3888 -1.3327 5.1581 5.1581 5.9582 8.6471 8.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5000 ( 1064 PWs) bands (ev): -8.5409 -1.6321 -1.6321 -1.6296 5.7689 5.7689 5.7696 8.9443 8.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5000 0.6667 ( 1048 PWs) bands (ev): -8.7521 -1.3888 -1.3888 -1.3327 5.1581 5.1581 5.9582 8.6471 8.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5000 0.8333 ( 1032 PWs) bands (ev): -9.1345 -0.8091 -0.8091 -0.7922 4.0462 4.0462 6.4144 8.0034 8.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5000 1.0000 ( 1056 PWs) bands (ev): -9.3100 -0.5458 -0.4401 -0.4401 3.4731 3.4731 6.6928 7.7011 8.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 highest occupied level (ev): 6.7929 ================================================== POLARIZATION CALCULATION !!! NOT THOROUGHLY TESTED !!! -------------------------------------------------- K-POINTS STRINGS USED IN CALCULATIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ G-vector along string (2 pi/a): 0.00000 0.00000 1.00000 Modulus of the vector (1/bohr): 1.12200 Number of k-points per string: 7 Number of different strings : 6 IONIC POLARIZATION ~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Ion Species Charge Position Phase ---------------------------------------------------------------------------- 1 Ni 10.000 0.0000 0.0000 0.0000 0.00000 (mod 2) 2 O 6.000 0.5000 0.5000 0.5000 -1.00000 (mod 2) ---------------------------------------------------------------------------- IONIC PHASE: 1.00000 (mod 2) ============================================================================ ELECTRONIC POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Spin String Weight First k-point in string Phase ---------------------------------------------------------------------------- up 1 0.062500 0.0000 0.0000 0.0000 -0.50000 (mod 1) up 2 0.250000 0.0000 0.2500 0.0000 0.00002 (mod 1) up 3 0.125000 0.0000 -0.5000 0.0000 -0.00000 (mod 1) up 4 0.250000 0.2500 0.2500 0.0000 -0.00001 (mod 1) up 5 0.250000 0.2500 -0.5000 0.0000 -0.00000 (mod 1) up 6 0.062500 -0.5000 -0.5000 0.0000 -0.00000 (mod 1) ---------------------------------------------------------------------------- down 7 0.062500 0.0000 0.0000 0.0000 -0.50000 (mod 1) down 8 0.250000 0.0000 0.2500 0.0000 -0.00000 (mod 1) down 9 0.125000 0.0000 -0.5000 0.0000 0.00000 (mod 1) down 10 0.250000 0.2500 0.2500 0.0000 0.00000 (mod 1) down 11 0.250000 0.2500 -0.5000 0.0000 -0.00000 (mod 1) down 12 0.062500 -0.5000 -0.5000 0.0000 0.00000 (mod 1) ---------------------------------------------------------------------------- Average phase (up): -0.03125 (mod 1) Average phase (down): -0.03125 (mod 1) ELECTRONIC PHASE: -0.06250 (mod 1) ============================================================================ SUMMARY OF PHASES ~~~~~~~~~~~~~~~~~ Ionic Phase: 1.00000 (mod 2) Electronic Phase: -0.06250 (mod 1) TOTAL PHASE: 0.93750 (mod 1) VALUES OF POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~ The calculation of phases done along the direction of vector 3 of the reciprocal lattice gives the following contribution to the polarization vector (in different units, and being Omega the volume of the unit cell): P = 5.2500015 (mod 5.6000000) (e/Omega).bohr P = 0.0298948 (mod 0.0318878) e/bohr^2 P = 1.7091360 (mod 1.8230779) C/m^2 The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 ) ================================================== Writing output data file NiO2.save init_run : 0.99s CPU 1.09s WALL ( 1 calls) electrons : 3.80s CPU 3.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.06s WALL ( 1 calls) potinit : 0.54s CPU 0.56s WALL ( 1 calls) Called by electrons: c_bands : 3.69s CPU 3.74s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.03s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 312 calls) cegterg : 3.15s CPU 3.18s WALL ( 84 calls) Called by sum_band: Called by *egterg: h_psi : 2.56s CPU 2.57s WALL ( 1088 calls) s_psi : 0.10s CPU 0.11s WALL ( 1172 calls) g_psi : 0.03s CPU 0.04s WALL ( 920 calls) cdiaghg : 0.42s CPU 0.43s WALL ( 1004 calls) cegterg:over : 0.21s CPU 0.18s WALL ( 920 calls) cegterg:upda : 0.10s CPU 0.11s WALL ( 920 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 253 calls) Called by h_psi: h_psi:vloc : 2.22s CPU 2.25s WALL ( 1088 calls) h_psi:vnl : 0.24s CPU 0.23s WALL ( 1088 calls) add_vuspsi : 0.11s CPU 0.10s WALL ( 1088 calls) vhpsi : 0.08s CPU 0.09s WALL ( 1088 calls) General routines calbec : 0.21s CPU 0.21s WALL ( 2404 calls) fft : 0.03s CPU 0.10s WALL ( 23 calls) ffts : 0.00s CPU 0.00s WALL ( 2 calls) fftw : 2.07s CPU 2.09s WALL ( 15172 calls) interpolate : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.05s WALL ( 168 calls) Parallel routines fft_scatter : 0.93s CPU 0.80s WALL ( 15197 calls) Hubbard U routines vhpsi : 0.08s CPU 0.09s WALL ( 1088 calls) PAW routines PAW_pot : 0.50s CPU 0.51s WALL ( 1 calls) PWSCF : 6.16s CPU 11.39s WALL This run was terminated on: 11:36:34 11Aug2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=