Program PWSCF v.4.0cvs starts ... Today is 1Nov2007 at 15:32:17 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 4 npk = 40000 lmax = 3 ndmx = 3500 HUBBARD L FOR TYPE Fe IS 2 HUBBARD L FOR TYPE Fe IS 2 MAXIMUM HUBBARD L IS 2 bravais-lattice index = 0 lattice parameter (a_0) = 8.1900 a.u. unit-cell volume = 274.6766 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 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 PZ NOGX NOGC (1100) celldm(1)= 8.190000 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 a_0) a(1) = ( 0.500000 0.500000 1.000000 ) a(2) = ( 0.500000 1.000000 0.500000 ) a(3) = ( 1.000000 0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -0.500000 -0.500000 1.500000 ) b(2) = ( -0.500000 1.500000 -0.500000 ) b(3) = ( 1.500000 -0.500000 -0.500000 ) PseudoPot. # 1 for O read from file O.pz-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 Fe read from file Fe.pz-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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 Fe read from file Fe.pz-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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 O1 6.00 1.00000 O ( 1.00) Fe1 8.00 1.00000 Fe( 1.00) Fe2 8.00 1.00000 Fe( 1.00) Starting magnetic structure atomic species magnetization O1 0.000 Fe1 0.500 Fe2 -0.500 12 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 ) 3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 ) number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 G cutoff = 407.7738 ( 17255 G-vectors) FFT grid: ( 50, 50, 50) G cutoff = 203.8869 ( 6111 G-vectors) smooth grid: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20) Atomic wavefunctions 0.24 Mb ( 780, 20) NL pseudopotentials 0.62 Mb ( 780, 52) Each V/rho on FFT grid 3.81 Mb ( 125000, 2) Each G-vector array 0.13 Mb ( 17255) G-vector shells 0.00 Mb ( 342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 780, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 52, 20) Arrays for rho mixing 15.26 Mb ( 125000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 27.99905, renormalised to 28.00000 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) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.0000000 atom 3 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 3 spin 2 eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000 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 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atom 4 Tr[ns(na)]= 6.0000000 atom 4 spin 1 eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000 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 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 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 nsum = 12.0000000 exit write_ns Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 20 atomic wfcs total cpu time spent up to now is 9.31 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.1226789 atom 3 spin 1 eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281 eigenvectors 1 0.1639318 0.3637141 -0.4634544 -0.7849206 -0.0997403 2 0.7849206 -0.3251606 -0.1524053 0.1639318 -0.4775659 3 0.2665838 -0.3613877 0.6534900 -0.5347514 0.2921023 4 -0.5347514 -0.5459379 -0.0400020 -0.2665838 -0.5859399 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.999 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.999 0.000 0.002 -0.001 -0.001 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381 eigenvectors 1 0.9854944 0.0445876 0.0264638 0.1451349 0.0710514 2 -0.1451349 0.0563004 -0.0667642 0.9854944 -0.0104638 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.0217983 -0.5816115 0.7831752 0.0852146 0.2015637 5 0.0852146 -0.5685393 -0.2194207 0.0217983 -0.7879600 occupations 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.269 -0.006 -0.008 0.006 -0.004 -0.006 0.269 0.008 0.006 -0.000 -0.008 0.008 0.156 0.000 -0.009 0.006 0.006 0.000 0.269 atom 4 Tr[ns(na)]= 6.1226789 atom 4 spin 1 eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381 eigenvectors 1 0.9855711 0.0445578 0.0264991 0.1446127 0.0710569 2 -0.1446127 0.0563240 -0.0667502 0.9855711 -0.0104262 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.0206208 -0.5893980 0.7800743 0.0855071 0.1906763 5 0.0855071 -0.5604631 -0.2302020 0.0206208 -0.7906652 occupations 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.269 -0.006 -0.008 0.006 -0.004 -0.006 0.269 0.008 0.006 -0.000 -0.008 0.008 0.156 0.000 -0.009 0.006 0.006 0.000 0.269 atom 4 spin 2 eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281 eigenvectors 1 -0.3116222 -0.2944975 0.4840965 0.7388272 0.1895990 2 -0.7388272 0.3889583 0.0605632 -0.3116222 0.4495215 3 -0.2505965 0.3774304 -0.6520150 0.5424273 -0.2745846 4 -0.5424273 -0.5349725 -0.0593780 -0.2505965 -0.5943506 5 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503 occupations 0.999 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.999 0.000 0.002 -0.001 -0.001 0.000 1.001 nsum = 12.2453578 exit write_ns Modify starting ns matrices according to input values enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.8658921 atom 3 spin 1 eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281 eigenvectors 1 0.1986880 0.3488887 -0.4697756 -0.7768507 -0.1208869 2 0.7768507 -0.3410191 -0.1316369 0.1986880 -0.4726560 3 0.4379896 -0.1457204 0.6256361 -0.4064371 0.4799157 4 -0.4064371 -0.6382906 0.1929477 -0.4379896 -0.4453429 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.999 0.001 0.001 0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 0.000 0.002 -0.002 0.999 0.000 0.002 -0.001 -0.001 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000 eigenvectors 1 0.9850686 0.0447510 0.0262697 0.1479972 0.0710207 2 -0.1479972 0.0561706 -0.0668408 0.9850686 -0.0106702 3 0.0478788 0.3695081 -0.8122327 -0.0737855 -0.4427246 4 0.0737855 -0.7245500 0.0422716 0.0478788 -0.6822784 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.517 0.241 -0.008 -0.241 -0.004 0.241 0.517 0.008 -0.241 -0.000 -0.008 0.008 0.156 0.000 -0.009 -0.241 -0.241 0.000 0.517 atom 4 Tr[ns(na)]= 6.8658921 atom 4 spin 1 eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000 eigenvectors 1 0.7703556 0.0672010 -0.0116605 0.6315185 0.0555405 2 -0.6315185 0.0253341 -0.0708648 0.7703556 -0.0455307 3 0.0206306 0.5893341 -0.7801005 -0.0855048 -0.1907664 4 -0.0855048 0.5605302 0.2301132 -0.0206306 0.7906435 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.156 -0.004 -0.004 0.000 -0.009 -0.004 0.517 0.241 -0.008 -0.241 -0.004 0.241 0.517 0.008 -0.241 0.000 -0.008 0.008 0.156 0.000 -0.009 -0.241 -0.241 0.000 0.517 atom 4 spin 2 eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281 eigenvectors 1 0.7633208 -0.1028067 -0.3616173 -0.2455918 -0.4644241 2 0.2455918 -0.4769152 0.3274909 0.7633208 -0.1494244 3 0.4466400 -0.1319420 0.6213362 -0.3969114 0.4893942 4 -0.3969114 -0.6412805 0.2063751 -0.4466400 -0.4349053 5 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503 occupations 0.999 0.001 0.001 0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 0.000 0.002 -0.002 0.999 0.000 0.002 -0.001 -0.001 0.000 1.001 nsum = 13.7317842 exit write_ns total cpu time spent up to now is 14.25 secs total energy = -173.87440081 Ry Harris-Foulkes estimate = -176.58378743 Ry estimated scf accuracy < 2.60468335 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 8.54 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-03, avg # of iterations = 2.0 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.9051933 atom 3 spin 1 eigenvalues: 0.9930292 0.9930292 1.0011929 1.0011929 1.0028908 eigenvectors 1 0.5855274 -0.2319417 0.0889041 0.7582856 -0.1430376 2 0.7582856 0.0312540 -0.2164944 -0.5855274 -0.1852404 3 0.0689748 -0.5634135 0.7516467 -0.2782142 0.1882333 4 0.2782142 0.5426400 0.2166104 0.0689748 0.7592504 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.994 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.994 0.000 0.002 -0.001 -0.001 0.000 1.001 atom 3 spin 2 eigenvalues: 0.2013850 0.2013850 0.3309786 0.3309786 0.8491310 eigenvectors 1 -0.0144620 0.6446311 -0.7489443 0.1115476 -0.1043132 2 0.1115476 0.4926284 0.3119527 0.0144620 0.8045811 3 0.9830402 -0.0338358 -0.0570237 -0.1448444 -0.0908595 4 0.1448444 -0.0853804 0.0719929 0.9830402 -0.0133875 5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503 occupations 0.329 -0.006 -0.006 -0.000 -0.012 -0.006 0.418 0.215 -0.010 -0.215 -0.006 0.215 0.418 0.010 -0.215 -0.000 -0.010 0.010 0.329 0.000 -0.012 -0.215 -0.215 0.000 0.418 atom 4 Tr[ns(na)]= 6.9051933 atom 4 spin 1 eigenvalues: 0.2013850 0.2013850 0.3309786 0.3309786 0.8491310 eigenvectors 1 -0.0345952 0.5437955 -0.7933274 0.1070289 -0.2495319 2 -0.1070289 -0.6020951 -0.1698931 -0.0345952 -0.7719882 3 0.9261011 -0.0716237 -0.0139731 0.3601177 -0.0855968 4 -0.3601177 -0.0574867 0.0907713 0.9261011 0.0332846 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.329 -0.006 -0.006 -0.000 -0.012 -0.006 0.418 0.215 -0.010 -0.215 -0.006 0.215 0.418 0.010 -0.215 -0.000 -0.010 0.010 0.329 0.000 -0.012 -0.215 -0.215 0.000 0.418 atom 4 spin 2 eigenvalues: 0.9930292 0.9930292 1.0011929 1.0011929 1.0028908 eigenvectors 1 0.9521947 -0.1386591 -0.0939511 0.1056626 -0.2326102 2 0.1056626 0.1885403 -0.2143524 -0.9521947 -0.0258122 3 0.0495124 -0.5996930 0.7348130 -0.2823282 0.1351200 4 -0.2823282 -0.5022561 -0.2682213 -0.0495124 -0.7704774 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.994 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.994 0.000 0.002 -0.001 -0.001 0.000 1.001 nsum = 13.8103866 exit write_ns total cpu time spent up to now is 19.04 secs total energy = -174.49042438 Ry Harris-Foulkes estimate = -176.15757872 Ry estimated scf accuracy < 0.25995413 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.21 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 1.3 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7955612 atom 3 spin 1 eigenvalues: 0.9938551 0.9938551 1.0015916 1.0015916 1.0031868 eigenvectors 1 0.6258652 0.0806066 -0.2439002 -0.7180830 -0.1632936 2 -0.7180830 0.2350934 -0.0477394 -0.6258652 0.1873540 3 0.1229795 -0.4590144 0.7732485 -0.2784341 0.3142340 4 0.2784341 0.6278583 0.0835890 0.1229795 0.7114473 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.002 0.001 0.002 -0.001 0.001 0.001 1.002 -0.002 -0.001 -0.000 0.002 -0.002 0.995 0.000 0.002 -0.001 -0.001 0.000 1.002 atom 3 spin 2 eigenvalues: 0.1687677 0.1687677 0.2876141 0.2876141 0.8887177 eigenvectors 1 -0.0037370 -0.7334157 0.6752585 -0.0522601 -0.0581572 2 0.0522601 0.3562836 0.4570148 -0.0037370 0.8132984 3 -0.9615534 0.0305963 0.0105946 -0.2695738 0.0411910 4 -0.2695738 -0.0298984 0.0414464 0.9615534 0.0115480 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.287 -0.003 -0.003 -0.000 -0.005 -0.003 0.409 0.240 -0.004 -0.240 -0.003 0.240 0.409 0.004 -0.240 -0.000 -0.004 0.004 0.287 0.000 -0.005 -0.240 -0.240 0.000 0.409 atom 4 Tr[ns(na)]= 6.7955612 atom 4 spin 1 eigenvalues: 0.1687677 0.1687677 0.2876141 0.2876141 0.8887177 eigenvectors 1 0.0000000 0.7061356 -0.7061356 0.0523935 -0.0000000 2 -0.0523935 -0.4076876 -0.4076876 0.0000000 -0.8153751 3 0.9843247 -0.0273308 -0.0148357 0.1684038 -0.0421665 4 -0.1684038 -0.0329102 0.0401243 0.9843247 0.0072141 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.287 -0.003 -0.003 -0.000 -0.005 -0.003 0.409 0.240 -0.004 -0.240 -0.003 0.240 0.409 0.004 -0.240 -0.000 -0.004 0.004 0.287 0.000 -0.005 -0.240 -0.240 0.000 0.409 atom 4 spin 2 eigenvalues: 0.9938551 0.9938551 1.0015916 1.0015916 1.0031868 eigenvectors 1 -0.7953233 0.2222037 -0.0146970 -0.5242245 0.2075067 2 0.5242245 0.1113187 -0.2480934 -0.7953233 -0.1367747 3 0.0955545 -0.5174248 0.7615831 -0.2889963 0.2441583 4 0.2889963 0.5806650 0.1577705 0.0955545 0.7384356 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.002 0.001 0.002 -0.001 0.001 0.001 1.002 -0.002 -0.001 -0.000 0.002 -0.002 0.995 0.000 0.002 -0.001 -0.001 0.000 1.002 nsum = 13.5911225 exit write_ns total cpu time spent up to now is 23.56 secs total energy = -174.51243846 Ry Harris-Foulkes estimate = -176.20656917 Ry estimated scf accuracy < 0.10739587 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 1.5 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7735453 atom 3 spin 1 eigenvalues: 0.9939845 0.9939845 1.0011913 1.0011913 1.0023903 eigenvectors 1 -0.5618325 -0.1019717 0.2514022 0.7670811 0.1494306 2 -0.7670811 0.2314209 -0.0274004 -0.5618325 0.2040205 3 0.1024640 -0.5060630 0.7628940 -0.2922874 0.2568310 4 0.2922874 0.5887385 0.1438942 0.1024640 0.7326327 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.995 0.000 0.002 -0.001 -0.001 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1214784 0.1214784 0.2867015 0.2867015 0.9644436 eigenvectors 1 -0.0117767 -0.6013365 0.7774381 0.0532346 0.1761016 2 -0.0532346 0.5505264 0.2455095 -0.0117767 0.7960359 3 -0.9971918 -0.0242112 -0.0202467 -0.0513409 -0.0444579 4 0.0513409 -0.0373572 0.0396461 -0.9971918 0.0022889 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.286 0.004 0.004 -0.000 0.007 0.004 0.403 0.281 0.006 -0.281 0.004 0.281 0.403 -0.006 -0.281 -0.000 0.006 -0.006 0.286 0.000 0.007 -0.281 -0.281 0.000 0.403 atom 4 Tr[ns(na)]= 6.7735453 atom 4 spin 1 eigenvalues: 0.1214784 0.1214784 0.2867015 0.2867015 0.9644436 eigenvectors 1 0.0046752 0.6684998 -0.7384092 -0.0543209 -0.0699094 2 -0.0543209 0.4666829 0.3455963 -0.0046752 0.8122793 3 -0.9868325 -0.0278775 -0.0161185 -0.1522793 -0.0439961 4 0.1522793 -0.0347072 0.0414962 -0.9868325 0.0067891 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.286 0.004 0.004 -0.000 0.007 0.004 0.403 0.281 0.006 -0.281 0.004 0.281 0.403 -0.006 -0.281 -0.000 0.006 -0.006 0.286 0.000 0.007 -0.281 -0.281 0.000 0.403 atom 4 spin 2 eigenvalues: 0.9939845 0.9939845 1.0011913 1.0011913 1.0023903 eigenvectors 1 -0.8288450 0.2175433 0.0029045 -0.4659240 0.2204478 2 0.4659240 0.1289525 -0.2528743 -0.8288450 -0.1239218 3 -0.1190093 0.4715711 -0.7698737 0.2859503 -0.2983026 4 0.2859503 0.6167119 0.1000366 0.1190093 0.7167485 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.995 0.000 0.002 -0.001 -0.001 0.000 1.001 nsum = 13.5470905 exit write_ns total cpu time spent up to now is 28.14 secs total energy = -174.53441059 Ry Harris-Foulkes estimate = -176.38774757 Ry estimated scf accuracy < 0.01390332 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-05, avg # of iterations = 2.5 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7732288 atom 3 spin 1 eigenvalues: 0.9940470 0.9940470 1.0011945 1.0011945 1.0017760 eigenvectors 1 -0.4787567 0.2508537 -0.1246511 -0.8224351 0.1262026 2 -0.8224351 -0.0008957 0.2176935 0.4787567 0.2167978 3 0.1197941 -0.4681658 0.7711297 -0.2829168 0.3029640 4 0.2829168 0.6201283 0.0953793 0.1197941 0.7155076 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1105866 0.1105866 0.2912246 0.2912246 0.9773474 eigenvectors 1 0.0170477 0.5986685 -0.7770051 -0.0759240 -0.1783366 2 -0.0759240 0.5515668 0.2426788 -0.0170477 0.7942456 3 -0.9786601 -0.0416804 -0.0206880 -0.1901822 -0.0623684 4 0.1901822 -0.0479526 0.0600726 -0.9786601 0.0121200 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.290 0.006 0.006 -0.000 0.011 0.006 0.400 0.289 0.010 -0.289 0.006 0.289 0.400 -0.010 -0.289 -0.000 0.010 -0.010 0.290 0.000 0.011 -0.289 -0.289 0.000 0.400 atom 4 Tr[ns(na)]= 6.7732288 atom 4 spin 1 eigenvalues: 0.1105866 0.1105866 0.2912246 0.2912246 0.9773474 eigenvectors 1 -0.0357114 -0.4395497 0.8131293 0.0691358 0.3735796 2 -0.0691358 0.6851467 0.0380879 -0.0357114 0.7232346 3 -0.9245509 -0.0500477 -0.0088725 -0.3730289 -0.0589201 4 0.3730289 -0.0391401 0.0629126 -0.9245509 0.0237725 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.290 0.006 0.006 -0.000 0.011 0.006 0.400 0.289 0.010 -0.289 0.006 0.289 0.400 -0.010 -0.289 -0.000 0.010 -0.010 0.290 0.000 0.011 -0.289 -0.289 0.000 0.400 atom 4 spin 2 eigenvalues: 0.9940470 0.9940470 1.0011945 1.0011945 1.0017760 eigenvectors 1 -0.5874590 0.2483401 -0.0934831 -0.7486650 0.1548570 2 -0.7486650 -0.0354343 0.2327859 0.5874590 0.1973517 3 0.0920829 -0.5255317 0.7584129 -0.2931097 0.2328813 4 -0.2931097 -0.5723240 -0.1689618 -0.0920829 -0.7412858 5 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 nsum = 13.5464575 exit write_ns total cpu time spent up to now is 32.83 secs total energy = -174.53684722 Ry Harris-Foulkes estimate = -176.45893953 Ry estimated scf accuracy < 0.00221403 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-06, avg # of iterations = 2.3 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7712167 atom 3 spin 1 eigenvalues: 0.9940277 0.9940277 1.0011927 1.0011927 1.0020038 eigenvectors 1 0.8992454 -0.0457668 -0.1876308 -0.3155684 -0.2333975 2 -0.3155684 0.2430808 -0.1611756 -0.8992454 0.0819052 3 0.0846579 -0.5383067 0.7557561 -0.2908734 0.2174494 4 0.2908734 0.5618805 0.1852471 0.0846579 0.7471275 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1061507 0.1061507 0.2926393 0.2926393 0.9811923 eigenvectors 1 -0.0372421 -0.4484073 0.8121908 0.0745088 0.3637835 2 -0.0745088 0.6789491 0.0488576 -0.0372421 0.7278067 3 -0.9537337 -0.0496207 -0.0154713 -0.2888833 -0.0650920 4 0.2888833 -0.0465132 0.0662294 -0.9537337 0.0197162 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.006 0.006 -0.000 0.013 0.006 0.399 0.291 0.011 -0.291 0.006 0.291 0.399 -0.011 -0.291 -0.000 0.011 -0.011 0.291 0.000 0.013 -0.291 -0.291 0.000 0.399 atom 4 Tr[ns(na)]= 6.7712167 atom 4 spin 1 eigenvalues: 0.1061507 0.1061507 0.2926393 0.2926393 0.9811923 eigenvectors 1 0.0273076 0.5323364 -0.7990793 -0.0786945 -0.2667429 2 -0.0786945 0.6153527 0.1533405 -0.0273076 0.7686932 3 -0.8991362 -0.0560788 -0.0052869 -0.4296690 -0.0613657 4 0.4296690 -0.0384819 0.0678066 -0.8991362 0.0293247 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.006 0.006 -0.000 0.013 0.006 0.399 0.291 0.011 -0.291 0.006 0.291 0.399 -0.011 -0.291 -0.000 0.011 -0.011 0.291 0.000 0.013 -0.291 -0.291 0.000 0.399 atom 4 spin 2 eigenvalues: 0.9940277 0.9940277 1.0011927 1.0011927 1.0020038 eigenvectors 1 -0.8273397 0.0010472 0.2136873 0.4730060 0.2147345 2 -0.4730060 0.2473495 -0.1245816 -0.8273397 0.1227678 3 0.1065932 -0.4938906 0.7676822 -0.2835705 0.2737915 4 -0.2835705 -0.6012951 -0.1270743 -0.1065932 -0.7283694 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 nsum = 13.5424334 exit write_ns total cpu time spent up to now is 37.49 secs total energy = -174.53727184 Ry Harris-Foulkes estimate = -176.46502390 Ry estimated scf accuracy < 0.00058023 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 2.5 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7654173 atom 3 spin 1 eigenvalues: 0.9940473 0.9940473 1.0012276 1.0012276 1.0019705 eigenvectors 1 -0.5619020 0.2445635 -0.0996265 -0.7704042 0.1449371 2 -0.7704042 -0.0261601 0.2248783 0.5619020 0.1987182 3 0.0920152 -0.5231249 0.7609456 -0.2868392 0.2378206 4 -0.2868392 -0.5766379 -0.1647205 -0.0920152 -0.7413584 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1021767 0.1021767 0.2922065 0.2922065 0.9841307 eigenvectors 1 -0.0000000 -0.7042409 0.7042409 0.0899424 -0.0000000 2 0.0899424 -0.4065936 -0.4065936 -0.0000000 -0.8131873 3 -0.8502364 -0.0644672 0.0017737 -0.5186603 -0.0626934 4 0.5186603 -0.0351720 0.0734162 -0.8502364 0.0382442 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 Tr[ns(na)]= 6.7654173 atom 4 spin 1 eigenvalues: 0.1021767 0.1021767 0.2922065 0.2922065 0.9841307 eigenvectors 1 0.0426780 0.4269802 -0.8128407 -0.0791721 -0.3858605 2 -0.0791721 0.6920705 0.0237405 -0.0426780 0.7158109 3 0.8447869 0.0648301 -0.0025385 0.5274898 0.0622916 4 -0.5274898 0.0344985 -0.0733937 0.8447869 -0.0388952 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 spin 2 eigenvalues: 0.9940473 0.9940473 1.0012276 1.0012276 1.0019705 eigenvectors 1 -0.5502912 0.2449282 -0.1029860 -0.7787401 0.1419422 2 -0.7787401 -0.0224914 0.2233597 0.5502912 0.2008683 3 0.0864008 -0.5342768 0.7575866 -0.2885800 0.2233098 4 -0.2885800 -0.5663208 -0.1795369 -0.0864008 -0.7458577 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 nsum = 13.5308346 exit write_ns total cpu time spent up to now is 42.19 secs total energy = -174.53739115 Ry Harris-Foulkes estimate = -176.48380025 Ry estimated scf accuracy < 0.00004715 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.3 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7667031 atom 3 spin 1 eigenvalues: 0.9940249 0.9940249 1.0012077 1.0012077 1.0019741 eigenvectors 1 0.4819907 -0.2461787 0.1217288 0.8226636 -0.1244498 2 0.8226636 0.0015710 -0.2139825 -0.4819907 -0.2124115 3 0.0912289 -0.5248221 0.7603734 -0.2873794 0.2355513 4 0.2873794 0.5749974 0.1670106 0.0912289 0.7420080 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1029032 0.1029032 0.2924534 0.2924534 0.9835509 eigenvectors 1 0.0429646 0.4230496 -0.8129876 -0.0786296 -0.3899380 2 -0.0786296 0.6945094 0.0191170 -0.0429646 0.7136264 3 -0.0149220 -0.0638994 0.0628033 -0.9958658 -0.0010961 4 -0.9958658 -0.0356266 -0.0375252 0.0149220 -0.0731518 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 Tr[ns(na)]= 6.7667031 atom 4 spin 1 eigenvalues: 0.1029032 0.1029032 0.2924534 0.2924534 0.9835509 eigenvectors 1 0.0209242 0.5898387 -0.7797425 -0.0871250 -0.1899038 2 0.0871250 -0.5598255 -0.2309025 0.0209242 -0.7907280 3 -0.9892632 -0.0436780 -0.0289888 -0.1154546 -0.0726668 4 0.1154546 -0.0586909 0.0671717 -0.9892632 0.0084808 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 spin 2 eigenvalues: 0.9940249 0.9940249 1.0012077 1.0012077 1.0019741 eigenvectors 1 0.2363531 -0.2370601 0.1760338 0.9237032 -0.0610263 2 0.9237032 -0.0663996 -0.1721003 -0.2363531 -0.2384999 3 0.0819893 -0.5429470 0.7546418 -0.2901506 0.2116948 4 0.2901506 0.5579147 0.1912486 0.0819893 0.7491633 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 nsum = 13.5334063 exit write_ns total cpu time spent up to now is 47.64 secs total energy = -174.53740994 Ry Harris-Foulkes estimate = -176.47685935 Ry estimated scf accuracy < 0.00002477 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.85E-08, avg # of iterations = 1.3 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7662252 atom 3 spin 1 eigenvalues: 0.9940226 0.9940226 1.0012122 1.0012122 1.0019709 eigenvectors 1 -0.7859188 0.2218547 -0.0192744 -0.5400943 0.2025802 2 0.5400943 0.1058316 -0.2450476 -0.7859188 -0.1392160 3 0.0763271 -0.5535661 0.7509756 -0.2912111 0.1974094 4 0.2912111 0.5475503 0.2056272 0.0763271 0.7531775 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1022749 0.1022749 0.2926141 0.2926141 0.9840068 eigenvectors 1 0.0733239 0.0896302 -0.7446958 -0.0539183 -0.6550656 2 0.0539183 -0.8081527 0.3264543 0.0733239 -0.4816983 3 -0.2086331 -0.0707129 0.0551442 -0.9737498 -0.0155687 4 -0.9737498 -0.0228489 -0.0498147 0.2086331 -0.0726636 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 Tr[ns(na)]= 6.7662252 atom 4 spin 1 eigenvalues: 0.1022749 0.1022749 0.2926141 0.2926141 0.9840068 eigenvectors 1 0.0318163 0.5176234 -0.8018658 -0.0852719 -0.2842424 2 0.0852719 -0.6270649 -0.1347426 0.0318163 -0.7618074 3 -0.8471752 -0.0654378 0.0022194 -0.5234603 -0.0632183 4 0.5234603 -0.0352177 0.0742796 -0.8471752 0.0390619 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 spin 2 eigenvalues: 0.9940226 0.9940226 1.0012122 1.0012122 1.0019709 eigenvectors 1 -0.7104773 0.2335575 -0.0504232 -0.6360756 0.1831343 2 -0.6360756 -0.0766208 0.2405771 0.7104773 0.1639563 3 -0.0859372 0.5351137 -0.7573784 0.2885213 -0.2222646 4 0.2885213 0.5655972 0.1806235 0.0859372 0.7462207 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 nsum = 13.5324504 exit write_ns total cpu time spent up to now is 52.16 secs total energy = -174.53741466 Ry Harris-Foulkes estimate = -176.47949967 Ry estimated scf accuracy < 0.00000183 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 3.0 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.7659842 atom 3 spin 1 eigenvalues: 0.9940241 0.9940241 1.0012170 1.0012170 1.0019610 eigenvectors 1 0.6185525 0.0822675 -0.2416270 -0.7258415 -0.1593594 2 -0.7258415 0.2315096 -0.0445090 -0.6185525 0.1870006 3 0.0900250 -0.5269712 0.7599255 -0.2871280 0.2329543 4 0.2871280 0.5732394 0.1697507 0.0900250 0.7429901 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 atom 3 spin 2 eigenvalues: 0.1021991 0.1021991 0.2925641 0.2925641 0.9840143 eigenvectors 1 -0.0324538 -0.5143150 0.8025186 0.0856123 0.2882036 2 -0.0856123 0.6297288 0.1305454 -0.0324538 0.7602742 3 -0.9903699 -0.0439259 -0.0304226 -0.1038494 -0.0743484 4 0.1038494 -0.0604896 0.0682857 -0.9903699 0.0077961 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 Tr[ns(na)]= 6.7659842 atom 4 spin 1 eigenvalues: 0.1021991 0.1021991 0.2925641 0.2925641 0.9840143 eigenvectors 1 0.0530992 0.3378506 -0.8093950 -0.0745867 -0.4715443 2 -0.0745867 0.7395506 -0.0771881 -0.0530992 0.6623626 3 0.5045860 0.0747538 -0.0368738 0.8584930 0.0378800 4 0.8584930 -0.0005809 0.0650292 -0.5045860 0.0644483 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.291 0.007 0.007 -0.000 0.014 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.291 0.000 0.014 -0.293 -0.293 0.000 0.397 atom 4 spin 2 eigenvalues: 0.9940241 0.9940241 1.0012170 1.0012170 1.0019610 eigenvectors 1 0.9448425 -0.0928560 -0.1505664 -0.1293278 -0.2434225 2 -0.1293278 0.2274696 -0.1941505 -0.9448425 0.0333191 3 0.0622899 -0.5791353 0.7403206 -0.2943925 0.1611853 4 0.2943925 0.5204847 0.2413036 0.0622899 0.7617882 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.000 -0.000 0.000 1.001 nsum = 13.5319684 exit write_ns total cpu time spent up to now is 57.04 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742 7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866 12.5866 13.4549 13.4549 20.0155 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550 6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492 13.3329 13.6656 17.3707 17.6640 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835 6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525 13.7795 13.8683 15.3275 16.7002 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356 6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354 13.1778 13.1778 14.1101 14.3870 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742 7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866 12.5866 13.4549 13.4549 20.0155 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550 6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492 13.3329 13.6656 17.3707 17.6640 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835 6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525 13.7795 13.8683 15.3275 16.7002 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356 6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354 13.1778 13.1778 14.1101 14.3870 the Fermi energy is 10.6805 ev ! total energy = -174.53741680 Ry Harris-Foulkes estimate = -176.47970598 Ry estimated scf accuracy < 0.00000057 Ry The total energy is the sum of the following terms: one-electron contribution = -1.20624365 Ry hartree contribution = 28.09156418 Ry xc contribution = -65.85573283 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 1.94229084 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell convergence has been achieved in 10 iterations Writing output data file pwscf.save PWSCF : 57.30s CPU time, 59.52s wall time init_run : 8.56s CPU electrons : 47.74s CPU electrons : 47.74s CPU c_bands : 25.08s CPU ( 10 calls, 2.508 s avg) sum_band : 13.79s CPU ( 10 calls, 1.379 s avg) v_of_rho : 2.86s CPU ( 11 calls, 0.260 s avg) v_h : 0.20s CPU ( 11 calls, 0.018 s avg) v_xc : 2.65s CPU ( 11 calls, 0.241 s avg) newd : 5.02s CPU ( 11 calls, 0.456 s avg) mix_rho : 0.05s CPU ( 10 calls, 0.005 s avg) c_bands : 25.08s CPU ( 10 calls, 2.508 s avg) init_us_2 : 0.33s CPU ( 176 calls, 0.002 s avg) cegterg : 24.33s CPU ( 80 calls, 0.304 s avg) sum_band : 13.79s CPU ( 10 calls, 1.379 s avg) becsum : 0.02s CPU ( 80 calls, 0.000 s avg) addusdens : 5.69s CPU ( 10 calls, 0.569 s avg) wfcrot : 1.02s CPU ( 8 calls, 0.128 s avg) cegterg : 24.33s CPU ( 80 calls, 0.304 s avg) h_psi : 21.07s CPU ( 270 calls, 0.078 s avg) g_psi : 0.09s CPU ( 182 calls, 0.000 s avg) overlap : 0.97s CPU ( 182 calls, 0.005 s avg) diagh : 0.00s CPU ( 52 calls, 0.000 s avg) diaghg : 0.77s CPU ( 262 calls, 0.003 s avg) update : 0.45s CPU ( 182 calls, 0.002 s avg) last : 0.36s CPU ( 80 calls, 0.005 s avg) h_psi : 21.07s CPU ( 270 calls, 0.078 s avg) init : 0.02s CPU ( 270 calls, 0.000 s avg) firstfft : 8.77s CPU ( 3688 calls, 0.002 s avg) secondfft : 8.79s CPU ( 3688 calls, 0.002 s avg) add_vuspsi : 0.98s CPU ( 270 calls, 0.004 s avg) s_psi : 1.05s CPU ( 278 calls, 0.004 s avg) General routines ccalbec : 1.75s CPU ( 358 calls, 0.005 s avg) cft3 : 2.08s CPU ( 139 calls, 0.015 s avg) cft3s : 21.23s CPU ( 9018 calls, 0.002 s avg) interpolate : 0.90s CPU ( 42 calls, 0.022 s avg) davcio : 0.01s CPU ( 512 calls, 0.000 s avg)