Program PWSCF v.4.1.2 starts ... Today is 25Mar2010 at 21:25:21 Parallel version (MPI) Number of processors in use: 24 K-points division: npool = 3 R & G space division: proc/pool = 8 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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... file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 2* 2 procs Planes per process (thick) : nr3 =240 npp = 30 ncplane = 5184 Planes per process (smooth): nr3s=144 npps= 18 ncplanes= 2025 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 474 71506 18 189 18083 53 2723 2 30 474 71506 18 190 18090 54 2724 3 30 474 71508 18 189 18071 53 2723 4 30 475 71517 18 189 18063 53 2723 5 30 474 71504 18 189 18069 53 2723 6 30 474 71504 18 189 18057 53 2723 7 30 474 71504 18 189 18057 55 2727 8 30 474 71508 18 189 18069 55 2727 tot 240 3793 572057 144 1513 144559 429 21793 Title: Ag (100) 4 L + NiO 1 L symmetric adsorption exp a_0 bravais-lattice index = 6 lattice parameter (a_0) = 10.9226 a.u. unit-cell volume = 4235.0307 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 77 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.2000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 10.922559 celldm(2)= 0.000000 celldm(3)= 3.250000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 3.250000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.307692 ) PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file Ni.pbe-nd-rrkjus.UPF 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 PseudoPot. # 3 for Ni read from file Ni.pbe-nd-rrkjus.UPF 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 O 6.00 15.99900 O ( 1.00) Ni1 10.00 58.69340 Ni( 1.00) Ni2 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization O 0.000 Ni1 0.900 Ni2 -0.900 LDA+U calculation, Hubbard_lmax = 2 atomic species L Hubbard U Hubbard alpha Ni1 2 0.293995 0.000000 Ni2 2 0.293995 0.000000 4 Sym.Ops. (no inversion) 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 [1,0,0] 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) point group C_2v (mm2) there are 4 classes the character table: E C2 s_xz s_yz A_1 1.00 1.00 1.00 1.00 A_2 1.00 1.00 -1.00 -1.00 B_1 1.00 -1.00 1.00 -1.00 B_2 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 s_xz 3 s_yz 4 Cartesian axes site n. atom positions (a_0 units) 1 Ni1 tau( 1) = ( 0.2499030 0.2498715 1.0965600 ) 2 Ni1 tau( 2) = ( 0.2499030 0.7501285 1.0965600 ) 3 Ni2 tau( 3) = ( 0.7500791 0.2498660 1.0965434 ) 4 Ni2 tau( 4) = ( 0.7500791 0.7501340 1.0965434 ) 5 O tau( 5) = ( -0.0000345 0.0000000 1.1191166 ) 6 O tau( 6) = ( 0.0000332 0.5000000 1.1188097 ) 7 O tau( 7) = ( 0.4999379 0.0000000 1.1188486 ) 8 O tau( 8) = ( 0.5000459 0.5000000 1.1186142 ) 9 Ni1 tau( 9) = ( 0.2499030 0.2498715 -1.0965600 ) 10 Ni1 tau( 10) = ( 0.2499030 0.7501285 -1.0965600 ) 11 Ni2 tau( 11) = ( 0.7500791 0.2498660 -1.0965434 ) 12 Ni2 tau( 12) = ( 0.7500791 0.7501340 -1.0965434 ) 13 O tau( 13) = ( -0.0000345 0.0000000 -1.1191166 ) 14 O tau( 14) = ( 0.0000332 0.5000000 -1.1188097 ) 15 O tau( 15) = ( 0.4999379 0.0000000 -1.1188486 ) 16 O tau( 16) = ( 0.5000459 0.5000000 -1.1186142 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ni1 tau( 1) = ( 0.2499030 0.2498715 0.3374031 ) 2 Ni1 tau( 2) = ( 0.2499030 0.7501285 0.3374031 ) 3 Ni2 tau( 3) = ( 0.7500791 0.2498660 0.3373980 ) 4 Ni2 tau( 4) = ( 0.7500791 0.7501340 0.3373980 ) 5 O tau( 5) = ( -0.0000345 0.0000000 0.3443436 ) 6 O tau( 6) = ( 0.0000332 0.5000000 0.3442491 ) 7 O tau( 7) = ( 0.4999379 0.0000000 0.3442611 ) 8 O tau( 8) = ( 0.5000459 0.5000000 0.3441890 ) 9 Ni1 tau( 9) = ( 0.2499030 0.2498715 -0.3374031 ) 10 Ni1 tau( 10) = ( 0.2499030 0.7501285 -0.3374031 ) 11 Ni2 tau( 11) = ( 0.7500791 0.2498660 -0.3373980 ) 12 Ni2 tau( 12) = ( 0.7500791 0.7501340 -0.3373980 ) 13 O tau( 13) = ( -0.0000345 0.0000000 -0.3443436 ) 14 O tau( 14) = ( 0.0000332 0.5000000 -0.3442491 ) 15 O tau( 15) = ( 0.4999379 0.0000000 -0.3442611 ) 16 O tau( 16) = ( 0.5000459 0.5000000 -0.3441890 ) number of k points= 18 gaussian broad. (Ry)= 0.0020 ngauss = 0 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2500000 k( 5) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000 k( 6) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.1250000 k( 8) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( -0.5000000 0.2500000 0.0000000), wk = 0.1250000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2500000 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000 k( 15) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( 0.2500000 0.0000000 0.0000000), wk = 0.1250000 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000 k( 18) = ( -0.5000000 0.2500000 0.0000000), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2500000 k( 5) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000 k( 6) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.1250000 k( 8) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( -0.5000000 0.2500000 0.0000000), wk = 0.1250000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2500000 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000 k( 15) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( 0.2500000 0.0000000 0.0000000), wk = 0.1250000 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000 k( 18) = ( -0.5000000 0.2500000 0.0000000), wk = 0.1250000 G cutoff = 1208.7850 ( 572057 G-vectors) FFT grid: ( 72, 72,240) G cutoff = 483.5140 ( 144559 G-vectors) smooth grid: ( 45, 45,144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.67 Mb ( 2269, 77) Atomic wavefunctions 2.77 Mb ( 2269, 80) NL pseudopotentials 7.20 Mb ( 2269, 208) Each V/rho on FFT grid 4.75 Mb ( 155520, 2) Each G-vector array 0.55 Mb ( 71506) G-vector shells 0.15 Mb ( 19958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.66 Mb ( 2269, 308) Each subspace H/S matrix 1.45 Mb ( 308, 308) Each matrix 0.24 Mb ( 208, 77) Arrays for rho mixing 18.98 Mb ( 155520, 8) Check: negative/imaginary core charge= -0.000018 0.000000 Initial potential from superposition of free atoms starting charge 127.99632, renormalised to 128.00000 negative rho (up, down): 0.518E-04 0.518E-04 Parameters of the lda+U calculation: Number of iteration with fixed ns = 0 Starting ns and Hubbard U : enter write_ns U( 1) = 0.0000 U( 2) = 4.0000 U( 3) = 4.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 1 Tr[ns(na)]= 8.0000000 atom 1 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 1 spin 2 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 2 Tr[ns(na)]= 8.0000000 atom 2 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 2 spin 2 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 3 Tr[ns(na)]= 8.0000000 atom 3 spin 1 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 3 spin 2 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 4 Tr[ns(na)]= 8.0000000 atom 4 spin 1 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 4 spin 2 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 9 Tr[ns(na)]= 8.0000000 atom 9 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 9 spin 2 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 10 Tr[ns(na)]= 8.0000000 atom 10 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 10 spin 2 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 11 Tr[ns(na)]= 8.0000000 atom 11 spin 1 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 11 spin 2 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 12 Tr[ns(na)]= 8.0000000 atom 12 spin 1 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 12 spin 2 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 nsum = 64.0000000 exit write_ns Atomic wfc used for LDA+U Projector are orthogonalized Starting wfc are 80 atomic wfcs total cpu time spent up to now is 26.37 secs per-process dynamical memory: 76.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 enter write_ns U( 1) = 0.0000 U( 2) = 4.0000 U( 3) = 4.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 1 Tr[ns(na)]= 6.7966960 atom 1 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 0.9990071 -0.0008280 -0.0031565 -0.0380330 0.0229707 2 -0.0229428 0.0014495 0.0008721 0.0010687 0.9997348 3 0.0008349 0.9999972 -0.0015659 -0.0005732 -0.0014287 4 -0.0030209 -0.0015599 -0.9999852 0.0041610 0.0008008 5 0.0380607 0.0005471 0.0040420 0.9992671 -0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 1 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.4500429 0.5179281 eigenvectors 1 -0.0002136 0.0005874 0.0002815 0.0002285 0.9999997 2 0.0002998 -0.9999973 0.0018350 -0.0013019 0.0005872 3 0.6587428 -0.0009519 -0.7362875 -0.1547174 0.0003839 4 -0.7148140 -0.0016859 -0.6766418 0.1766183 -0.0000016 5 0.2347312 -0.0011847 0.0057540 0.9720426 -0.0001729 occupations 0.453 0.000 0.001 0.016 0.000 0.000 0.305 0.000 0.000 0.000 0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 2 Tr[ns(na)]= 6.7966960 atom 2 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 -0.9990071 0.0008280 -0.0031565 0.0380330 0.0229707 2 0.0229428 -0.0014495 0.0008721 -0.0010687 0.9997348 3 0.0008349 0.9999972 0.0015659 -0.0005732 0.0014287 4 -0.0030209 -0.0015599 0.9999852 0.0041610 -0.0008008 5 0.0380607 0.0005471 -0.0040420 0.9992671 0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 2 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.4500429 0.5179281 eigenvectors 1 0.0002136 -0.0005874 0.0002815 -0.0002285 0.9999997 2 0.0002998 -0.9999973 -0.0018350 -0.0013019 -0.0005872 3 -0.6587428 0.0009519 -0.7362875 0.1547174 0.0003839 4 -0.7148140 -0.0016859 0.6766418 0.1766183 0.0000016 5 0.2347312 -0.0011847 -0.0057540 0.9720426 0.0001729 occupations 0.453 0.000 -0.001 0.016 0.000 0.000 0.305 0.000 0.000 0.000 -0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 3 Tr[ns(na)]= 6.7969207 atom 3 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.4505747 0.5182141 eigenvectors 1 -0.0001737 0.0006047 -0.0003052 0.0002207 0.9999997 2 -0.0001868 -0.9999985 0.0010286 0.0012659 0.0006047 3 0.5706761 -0.0011135 -0.8095818 -0.1374948 -0.0001170 4 -0.7843801 -0.0002036 -0.5869691 0.2005365 -0.0003595 5 -0.2430565 -0.0011892 -0.0065921 -0.9699890 0.0001706 occupations 0.454 0.000 0.001 0.016 0.000 0.000 0.304 0.000 0.000 0.000 0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 3 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 -0.9990621 -0.0008723 0.0030885 0.0378190 -0.0208416 2 -0.0208223 0.0013923 -0.0007128 0.0009958 0.9997815 3 -0.0008292 0.9999964 -0.0020675 0.0005499 -0.0014119 4 0.0029272 0.0020731 0.9999858 -0.0038616 0.0007748 5 0.0378434 -0.0005106 0.0037493 0.9992765 -0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 4 Tr[ns(na)]= 6.7969207 atom 4 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.4505747 0.5182141 eigenvectors 1 0.0001737 -0.0006047 -0.0003052 -0.0002207 0.9999997 2 -0.0001868 -0.9999985 -0.0010286 0.0012659 -0.0006047 3 0.5706761 -0.0011135 0.8095818 -0.1374948 0.0001170 4 0.7843801 0.0002036 -0.5869691 -0.2005365 -0.0003595 5 -0.2430565 -0.0011892 0.0065921 -0.9699890 -0.0001706 occupations 0.454 0.000 -0.001 0.016 0.000 0.000 0.304 0.000 0.000 0.000 -0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 4 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 0.9990621 0.0008723 0.0030885 -0.0378190 -0.0208416 2 0.0208223 -0.0013923 -0.0007128 -0.0009958 0.9997815 3 -0.0008292 0.9999964 0.0020675 0.0005499 0.0014119 4 0.0029272 0.0020731 -0.9999858 -0.0038616 -0.0007748 5 0.0378434 -0.0005106 -0.0037493 0.9992765 0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 9 Tr[ns(na)]= 6.7966960 atom 9 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 0.9990071 0.0008280 0.0031565 -0.0380330 0.0229707 2 -0.0229428 -0.0014495 -0.0008721 0.0010687 0.9997348 3 -0.0008349 0.9999972 -0.0015659 0.0005732 0.0014287 4 0.0030209 -0.0015599 -0.9999852 -0.0041610 -0.0008008 5 0.0380607 -0.0005471 -0.0040420 0.9992671 -0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 9 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.4500429 0.5179281 eigenvectors 1 -0.0002136 -0.0005874 -0.0002815 0.0002285 0.9999997 2 0.0002998 0.9999973 -0.0018350 -0.0013019 0.0005872 3 -0.6587428 -0.0009519 -0.7362875 0.1547174 -0.0003839 4 -0.7148140 0.0016859 0.6766418 0.1766183 -0.0000016 5 -0.2347312 -0.0011847 0.0057540 -0.9720426 0.0001729 occupations 0.453 0.000 -0.001 0.016 0.000 0.000 0.305 0.000 0.000 0.000 -0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 10 Tr[ns(na)]= 6.7966960 atom 10 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 -0.9990071 -0.0008280 0.0031565 0.0380330 0.0229707 2 0.0229428 0.0014495 -0.0008721 -0.0010687 0.9997348 3 -0.0008349 0.9999972 0.0015659 0.0005732 -0.0014287 4 0.0030209 -0.0015599 0.9999852 -0.0041610 0.0008008 5 0.0380607 -0.0005471 0.0040420 0.9992671 0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 10 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.4500429 0.5179281 eigenvectors 1 0.0002136 0.0005874 -0.0002815 -0.0002285 0.9999997 2 0.0002998 0.9999973 0.0018350 -0.0013019 -0.0005872 3 0.6587428 0.0009519 -0.7362875 -0.1547174 -0.0003839 4 -0.7148140 0.0016859 -0.6766418 0.1766183 0.0000016 5 -0.2347312 -0.0011847 -0.0057540 -0.9720426 -0.0001729 occupations 0.453 0.000 0.001 0.016 0.000 0.000 0.305 0.000 0.000 0.000 0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 11 Tr[ns(na)]= 6.7969207 atom 11 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.4505747 0.5182141 eigenvectors 1 -0.0001737 -0.0006047 0.0003052 0.0002207 0.9999997 2 -0.0001868 0.9999985 -0.0010286 0.0012659 0.0006047 3 -0.5706761 -0.0011135 -0.8095818 0.1374948 0.0001170 4 0.7843801 -0.0002036 -0.5869691 -0.2005365 0.0003595 5 -0.2430565 0.0011892 0.0065921 -0.9699890 0.0001706 occupations 0.454 0.000 -0.001 0.016 0.000 0.000 0.304 0.000 0.000 0.000 -0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 11 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 -0.9990621 0.0008723 -0.0030885 0.0378190 -0.0208416 2 -0.0208223 -0.0013923 0.0007128 0.0009958 0.9997815 3 0.0008292 0.9999964 -0.0020675 -0.0005499 0.0014119 4 -0.0029272 0.0020731 0.9999858 0.0038616 -0.0007748 5 0.0378434 0.0005106 -0.0037493 0.9992765 -0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 12 Tr[ns(na)]= 6.7969207 atom 12 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.4505747 0.5182141 eigenvectors 1 0.0001737 0.0006047 0.0003052 -0.0002207 0.9999997 2 -0.0001868 0.9999985 0.0010286 0.0012659 -0.0006047 3 -0.5706761 -0.0011135 0.8095818 0.1374948 -0.0001170 4 -0.7843801 0.0002036 -0.5869691 0.2005365 0.0003595 5 -0.2430565 0.0011892 -0.0065921 -0.9699890 -0.0001706 occupations 0.454 0.000 0.001 0.016 0.000 0.000 0.304 0.000 0.000 0.000 0.001 0.000 0.449 0.000 0.000 0.016 0.000 0.000 0.514 0.000 0.000 0.000 0.000 0.000 0.094 atom 12 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 0.9990621 -0.0008723 -0.0030885 -0.0378190 -0.0208416 2 0.0208223 0.0013923 0.0007128 -0.0009958 0.9997815 3 0.0008292 0.9999964 0.0020675 -0.0005499 -0.0014119 4 -0.0029272 0.0020731 -0.9999858 0.0038616 0.0007748 5 0.0378434 0.0005106 0.0037493 0.9992765 0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 nsum = 54.3744669 exit write_ns Modify starting ns matrices according to input values enter write_ns U( 1) = 0.0000 U( 2) = 4.0000 U( 3) = 4.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 1 Tr[ns(na)]= 7.3466531 atom 1 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 0.9990071 -0.0008280 -0.0031565 -0.0380330 0.0229707 2 -0.0229428 0.0014495 0.0008721 0.0010687 0.9997348 3 0.0008349 0.9999972 -0.0015659 -0.0005732 -0.0014287 4 -0.0030209 -0.0015599 -0.9999852 0.0041610 0.0008008 5 0.0380607 0.0005471 0.0040420 0.9992671 -0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 1 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.5179281 1.0000000 eigenvectors 1 -0.0002136 0.0005874 0.0002815 0.0002285 0.9999997 2 0.0002998 -0.9999973 0.0018350 -0.0013019 0.0005872 3 0.6587428 -0.0009519 -0.7362875 -0.1547174 0.0003839 4 -0.2347312 0.0011847 -0.0057540 -0.9720426 0.0001729 5 -0.7148140 -0.0016859 -0.6766418 0.1766183 -0.0000016 occupations 0.734 0.001 0.267 -0.054 0.000 0.001 0.305 0.001 0.000 0.000 0.267 0.001 0.700 -0.066 0.000 -0.054 0.000 -0.066 0.531 0.000 0.000 0.000 0.000 0.000 0.094 atom 2 Tr[ns(na)]= 7.3466531 atom 2 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 -0.9990071 0.0008280 -0.0031565 0.0380330 0.0229707 2 0.0229428 -0.0014495 0.0008721 -0.0010687 0.9997348 3 0.0008349 0.9999972 0.0015659 -0.0005732 0.0014287 4 -0.0030209 -0.0015599 0.9999852 0.0041610 -0.0008008 5 0.0380607 0.0005471 -0.0040420 0.9992671 0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 2 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.5179281 1.0000000 eigenvectors 1 0.0002136 -0.0005874 0.0002815 -0.0002285 0.9999997 2 0.0002998 -0.9999973 -0.0018350 -0.0013019 -0.0005872 3 -0.6587428 0.0009519 -0.7362875 0.1547174 0.0003839 4 -0.2347312 0.0011847 0.0057540 -0.9720426 -0.0001729 5 -0.7148140 -0.0016859 0.6766418 0.1766183 0.0000016 occupations 0.734 0.001 -0.267 -0.054 0.000 0.001 0.305 -0.001 0.000 0.000 -0.267 -0.001 0.700 0.066 0.000 -0.054 0.000 0.066 0.531 0.000 0.000 0.000 0.000 0.000 0.094 atom 3 Tr[ns(na)]= 7.3463460 atom 3 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.5182141 1.0000000 eigenvectors 1 -0.0001737 0.0006047 -0.0003052 0.0002207 0.9999997 2 -0.0001868 -0.9999985 0.0010286 0.0012659 0.0006047 3 0.5706761 -0.0011135 -0.8095818 -0.1374948 -0.0001170 4 0.2430565 0.0011892 0.0065921 0.9699890 -0.0001706 5 0.7843801 0.0002036 0.5869691 -0.2005365 0.0003595 occupations 0.792 0.000 0.254 -0.070 0.000 0.000 0.304 0.000 0.000 0.000 0.254 0.000 0.638 -0.065 0.000 -0.070 0.000 -0.065 0.536 0.000 0.000 0.000 0.000 0.000 0.094 atom 3 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 -0.9990621 -0.0008723 0.0030885 0.0378190 -0.0208416 2 -0.0208223 0.0013923 -0.0007128 0.0009958 0.9997815 3 -0.0008292 0.9999964 -0.0020675 0.0005499 -0.0014119 4 0.0029272 0.0020731 0.9999858 -0.0038616 0.0007748 5 0.0378434 -0.0005106 0.0037493 0.9992765 -0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 4 Tr[ns(na)]= 7.3463460 atom 4 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.5182141 1.0000000 eigenvectors 1 0.0001737 -0.0006047 -0.0003052 -0.0002207 0.9999997 2 -0.0001868 -0.9999985 -0.0010286 0.0012659 -0.0006047 3 -0.5706761 0.0011135 -0.8095818 0.1374948 -0.0001170 4 0.2430565 0.0011892 -0.0065921 0.9699890 0.0001706 5 0.7843801 0.0002036 -0.5869691 -0.2005365 -0.0003595 occupations 0.792 0.000 -0.254 -0.070 0.000 0.000 0.304 0.000 0.000 0.000 -0.254 0.000 0.638 0.065 0.000 -0.070 0.000 0.065 0.536 0.000 0.000 0.000 0.000 0.000 0.094 atom 4 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 0.9990621 0.0008723 0.0030885 -0.0378190 -0.0208416 2 0.0208223 -0.0013923 -0.0007128 -0.0009958 0.9997815 3 -0.0008292 0.9999964 0.0020675 0.0005499 0.0014119 4 0.0029272 0.0020731 -0.9999858 -0.0038616 -0.0007748 5 0.0378434 -0.0005106 -0.0037493 0.9992765 0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 9 Tr[ns(na)]= 7.3466531 atom 9 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 0.9990071 0.0008280 0.0031565 -0.0380330 0.0229707 2 -0.0229428 -0.0014495 -0.0008721 0.0010687 0.9997348 3 -0.0008349 0.9999972 -0.0015659 0.0005732 0.0014287 4 0.0030209 -0.0015599 -0.9999852 -0.0041610 -0.0008008 5 0.0380607 -0.0005471 -0.0040420 0.9992671 -0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 9 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.5179281 1.0000000 eigenvectors 1 -0.0002136 -0.0005874 -0.0002815 0.0002285 0.9999997 2 0.0002998 0.9999973 -0.0018350 -0.0013019 0.0005872 3 -0.6587428 -0.0009519 -0.7362875 0.1547174 -0.0003839 4 0.2347312 0.0011847 -0.0057540 0.9720426 -0.0001729 5 -0.7148140 0.0016859 0.6766418 0.1766183 -0.0000016 occupations 0.734 -0.001 -0.267 -0.054 0.000 -0.001 0.305 0.001 0.000 0.000 -0.267 0.001 0.700 0.066 0.000 -0.054 0.000 0.066 0.531 0.000 0.000 0.000 0.000 0.000 0.094 atom 10 Tr[ns(na)]= 7.3466531 atom 10 spin 1 eigenvalues: 0.9934382 0.9936733 0.9977580 0.9981163 0.9988916 eigenvectors 1 -0.9990071 -0.0008280 0.0031565 0.0380330 0.0229707 2 0.0229428 0.0014495 -0.0008721 -0.0010687 0.9997348 3 -0.0008349 0.9999972 0.0015659 0.0005732 -0.0014287 4 0.0030209 -0.0015599 0.9999852 -0.0041610 0.0008008 5 0.0380607 -0.0005471 0.0040420 0.9992671 0.0001990 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 10 spin 2 eigenvalues: 0.0943510 0.3049978 0.4474988 0.5179281 1.0000000 eigenvectors 1 0.0002136 0.0005874 -0.0002815 -0.0002285 0.9999997 2 0.0002998 0.9999973 0.0018350 -0.0013019 -0.0005872 3 0.6587428 0.0009519 -0.7362875 -0.1547174 -0.0003839 4 0.2347312 0.0011847 0.0057540 0.9720426 0.0001729 5 -0.7148140 0.0016859 -0.6766418 0.1766183 0.0000016 occupations 0.734 -0.001 0.267 -0.054 0.000 -0.001 0.305 -0.001 0.000 0.000 0.267 -0.001 0.700 -0.066 0.000 -0.054 0.000 -0.066 0.531 0.000 0.000 0.000 0.000 0.000 0.094 atom 11 Tr[ns(na)]= 7.3463460 atom 11 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.5182141 1.0000000 eigenvectors 1 -0.0001737 -0.0006047 0.0003052 0.0002207 0.9999997 2 -0.0001868 0.9999985 -0.0010286 0.0012659 0.0006047 3 -0.5706761 -0.0011135 -0.8095818 0.1374948 0.0001170 4 -0.2430565 0.0011892 0.0065921 -0.9699890 0.0001706 5 0.7843801 -0.0002036 -0.5869691 -0.2005365 0.0003595 occupations 0.792 0.000 -0.254 -0.070 0.000 0.000 0.304 0.000 0.000 0.000 -0.254 0.000 0.638 0.065 0.000 -0.070 0.000 0.065 0.536 0.000 0.000 0.000 0.000 0.000 0.094 atom 11 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 -0.9990621 0.0008723 -0.0030885 0.0378190 -0.0208416 2 -0.0208223 -0.0013923 0.0007128 0.0009958 0.9997815 3 0.0008292 0.9999964 -0.0020675 -0.0005499 0.0014119 4 -0.0029272 0.0020731 0.9999858 0.0038616 -0.0007748 5 0.0378434 0.0005106 -0.0037493 0.9992765 -0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 atom 12 Tr[ns(na)]= 7.3463460 atom 12 spin 1 eigenvalues: 0.0943446 0.3041483 0.4477555 0.5182141 1.0000000 eigenvectors 1 0.0001737 0.0006047 0.0003052 -0.0002207 0.9999997 2 -0.0001868 0.9999985 0.0010286 0.0012659 -0.0006047 3 0.5706761 0.0011135 -0.8095818 -0.1374948 0.0001170 4 -0.2430565 0.0011892 -0.0065921 -0.9699890 -0.0001706 5 0.7843801 -0.0002036 0.5869691 -0.2005365 -0.0003595 occupations 0.792 0.000 0.254 -0.070 0.000 0.000 0.304 0.000 0.000 0.000 0.254 0.000 0.638 -0.065 0.000 -0.070 0.000 -0.065 0.536 0.000 0.000 0.000 0.000 0.000 0.094 atom 12 spin 2 eigenvalues: 0.9934448 0.9936739 0.9977564 0.9981164 0.9988922 eigenvectors 1 0.9990621 -0.0008723 -0.0030885 -0.0378190 -0.0208416 2 0.0208223 0.0013923 0.0007128 -0.0009958 0.9997815 3 0.0008292 0.9999964 0.0020675 -0.0005499 -0.0014119 4 -0.0029272 0.0020731 -0.9999858 0.0038616 0.0007748 5 0.0378434 0.0005106 0.0037493 0.9992765 0.0002038 occupations 0.993 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.998 0.000 0.000 0.000 0.000 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.994 nsum = 58.7719963 exit write_ns negative rho (up, down): 0.131E-01 0.125E-01 total cpu time spent up to now is 78.19 secs total energy = -936.39468615 Ry Harris-Foulkes estimate = -938.25190974 Ry estimated scf accuracy < 26.51106146 Ry total magnetization = -0.13 Bohr mag/cell absolute magnetization = 29.41 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0