Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:46:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Reading input from /home/giannozz/espresso/PW/tests/lda+U-user_ns.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1061 539 163 17255 6111 1081 Generating pointlists ... new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 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-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 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 alat) 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/alat) 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: /home/giannozz/espresso/pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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: /home/giannozz/espresso/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d 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: /home/giannozz/espresso/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d 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 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe1 2 4.3000 0.0000 0.0000 0.0000 Fe2 2 4.3000 0.0000 0.0000 0.0000 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat 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 smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat 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 Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 6111 G-vectors FFT dimensions: ( 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 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 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 atomic mag. moment = 4.000000 atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 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 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 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 atomic mag. moment = -4.000000 N of occupied +U levels = 12.0000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00244 1.12123 6.12367 spin 1 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.310 0.328 0.116 0.246 0.000 0.018 0.223 0.423 0.003 0.333 0.227 0.015 0.079 0.346 0.333 0.328 0.310 0.246 0.116 0.000 0.117 0.124 0.136 0.289 0.333 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 spin 2 eigenvalues: 0.155 0.155 0.257 0.277 0.277 eigenvectors: 0.127 0.866 0.000 0.007 0.001 0.002 0.003 0.333 0.035 0.627 0.005 0.000 0.333 0.351 0.310 0.866 0.127 0.000 0.001 0.007 0.001 0.004 0.333 0.606 0.055 occupations: 0.156 -0.004 -0.004 0.000 -0.009 -0.004 0.270 -0.006 -0.007 0.006 -0.004 -0.006 0.270 0.007 0.006 0.000 -0.007 0.007 0.156 0.000 -0.009 0.006 0.006 0.000 0.270 atomic mag. moment = 3.881215 atom 4 Tr[ns(na)] (up, down, total) = 1.12110 5.00233 6.12342 spin 1 eigenvalues: 0.155 0.155 0.257 0.277 0.277 eigenvectors: 0.039 0.954 0.000 0.007 0.000 0.003 0.002 0.333 0.079 0.582 0.005 0.001 0.333 0.270 0.391 0.954 0.039 0.000 0.000 0.007 0.000 0.005 0.333 0.643 0.019 occupations: 0.156 -0.004 -0.004 0.000 -0.009 -0.004 0.269 -0.006 -0.007 0.006 -0.004 -0.006 0.269 0.007 0.006 0.000 -0.007 0.007 0.156 0.000 -0.009 0.006 0.006 0.000 0.269 spin 2 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.298 0.343 0.091 0.269 0.000 0.021 0.219 0.427 0.000 0.333 0.227 0.012 0.106 0.321 0.333 0.343 0.298 0.269 0.091 0.000 0.111 0.128 0.108 0.319 0.333 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 atomic mag. moment = -3.881229 N of occupied +U levels = 12.2470983 --- exit write_ns --- Modify starting ns matrices according to input values --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00244 1.86399 6.86644 spin 1 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.401 0.237 0.142 0.220 0.000 0.004 0.237 0.415 0.010 0.333 0.206 0.035 0.055 0.370 0.333 0.237 0.401 0.220 0.142 0.000 0.152 0.090 0.167 0.258 0.333 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 spin 2 eigenvalues: 0.155 0.155 0.277 0.277 1.000 eigenvectors: 0.084 0.908 0.008 0.000 0.000 0.002 0.003 0.123 0.538 0.333 0.005 0.000 0.211 0.450 0.333 0.908 0.084 0.000 0.008 0.000 0.000 0.005 0.658 0.004 0.333 occupations: 0.156 -0.004 -0.004 0.000 -0.009 -0.004 0.517 0.241 -0.007 -0.241 -0.004 0.241 0.517 0.007 -0.241 0.000 -0.007 0.007 0.156 0.000 -0.009 -0.241 -0.241 0.000 0.517 atomic mag. moment = 3.138453 atom 4 Tr[ns(na)] (up, down, total) = 1.86416 5.00233 6.86648 spin 1 eigenvalues: 0.155 0.155 0.277 0.277 1.000 eigenvectors: 0.056 0.937 0.003 0.005 0.000 0.003 0.002 0.101 0.560 0.333 0.005 0.000 0.652 0.010 0.333 0.937 0.056 0.005 0.003 0.000 0.000 0.005 0.239 0.422 0.333 occupations: 0.156 -0.004 -0.004 0.000 -0.009 -0.004 0.517 0.241 -0.007 -0.241 -0.004 0.241 0.517 0.007 -0.241 0.000 -0.007 0.007 0.156 0.000 -0.009 -0.241 -0.241 0.000 0.517 spin 2 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.285 0.356 0.066 0.293 0.000 0.023 0.216 0.424 0.003 0.333 0.229 0.010 0.138 0.289 0.333 0.356 0.285 0.293 0.066 0.000 0.107 0.133 0.078 0.349 0.333 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 atomic mag. moment = -3.138170 N of occupied +U levels = 13.7329189 --- exit write_ns --- Magnetic moment per site: atom: 1 charge: 5.7842 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.7842 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6876 magn: 3.1788 constr: 0.0000 atom: 4 charge: 5.6871 magn: -3.1789 constr: 0.0000 total cpu time spent up to now is 5.3 secs total energy = -174.07153699 Ry Harris-Foulkes estimate = -174.93549708 Ry estimated scf accuracy < 2.39735328 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 8.53 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-03, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 5.7630 magn: -0.0002 constr: 0.0000 atom: 2 charge: 5.7630 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.7129 magn: 3.2040 constr: 0.0000 atom: 4 charge: 5.7132 magn: -3.2037 constr: 0.0000 total cpu time spent up to now is 6.4 secs total energy = -174.49892747 Ry Harris-Foulkes estimate = -174.52899663 Ry estimated scf accuracy < 0.27207227 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.16 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 5.8487 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8487 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6889 magn: 3.3497 constr: 0.0000 atom: 4 charge: 5.6885 magn: -3.3496 constr: 0.0000 total cpu time spent up to now is 7.5 secs total energy = -174.52701987 Ry Harris-Foulkes estimate = -174.51778970 Ry estimated scf accuracy < 0.09636570 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 5.8537 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8537 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6840 magn: 3.3538 constr: 0.0000 atom: 4 charge: 5.6841 magn: -3.3536 constr: 0.0000 total cpu time spent up to now is 8.6 secs total energy = -174.53642354 Ry Harris-Foulkes estimate = -174.53660911 Ry estimated scf accuracy < 0.00264565 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.34 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-06, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 5.8542 magn: 0.0001 constr: 0.0000 atom: 2 charge: 5.8542 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.6848 magn: 3.3569 constr: 0.0000 atom: 4 charge: 5.6844 magn: -3.3571 constr: 0.0000 total cpu time spent up to now is 9.8 secs total energy = -174.53718200 Ry Harris-Foulkes estimate = -174.53699672 Ry estimated scf accuracy < 0.00100954 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 = 3.61E-06, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 5.8539 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8539 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6856 magn: 3.3569 constr: 0.0000 atom: 4 charge: 5.6858 magn: -3.3569 constr: 0.0000 total cpu time spent up to now is 10.9 secs total energy = -174.53736480 Ry Harris-Foulkes estimate = -174.53736447 Ry estimated scf accuracy < 0.00010845 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 = 3.87E-07, avg # of iterations = 3.6 Magnetic moment per site: atom: 1 charge: 5.8533 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8533 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6867 magn: 3.3545 constr: 0.0000 atom: 4 charge: 5.6866 magn: -3.3545 constr: 0.0000 total cpu time spent up to now is 12.1 secs total energy = -174.53740628 Ry Harris-Foulkes estimate = -174.53739490 Ry estimated scf accuracy < 0.00001496 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 = 5.34E-08, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 5.8529 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8529 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6870 magn: 3.3527 constr: 0.0000 atom: 4 charge: 5.6870 magn: -3.3527 constr: 0.0000 total cpu time spent up to now is 13.3 secs total energy = -174.53741373 Ry Harris-Foulkes estimate = -174.53741007 Ry estimated scf accuracy < 0.00000276 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 = 9.86E-09, avg # of iterations = 2.4 Magnetic moment per site: atom: 1 charge: 5.8528 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8528 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6870 magn: 3.3521 constr: 0.0000 atom: 4 charge: 5.6870 magn: -3.3521 constr: 0.0000 total cpu time spent up to now is 14.4 secs total energy = -174.53741567 Ry Harris-Foulkes estimate = -174.53741447 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 3.4 Magnetic moment per site: atom: 1 charge: 5.8528 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8528 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6870 magn: 3.3518 constr: 0.0000 atom: 4 charge: 5.6870 magn: -3.3518 constr: 0.0000 total cpu time spent up to now is 15.7 secs total energy = -174.53741636 Ry Harris-Foulkes estimate = -174.53741578 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 5.8529 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8529 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6871 magn: 3.3517 constr: 0.0000 atom: 4 charge: 5.6871 magn: -3.3517 constr: 0.0000 total cpu time spent up to now is 16.8 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.99244 1.77368 6.76612 spin 1 eigenvalues: 0.994 0.994 1.001 1.001 1.002 eigenvectors: 0.292 0.617 0.034 0.056 0.000 0.011 0.049 0.595 0.012 0.333 0.060 0.000 0.085 0.521 0.333 0.617 0.292 0.056 0.034 0.000 0.019 0.041 0.230 0.376 0.333 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 spin 2 eigenvalues: 0.102 0.102 0.293 0.293 0.984 eigenvectors: 0.004 0.005 0.076 0.916 0.000 0.058 0.603 0.003 0.003 0.333 0.629 0.032 0.005 0.000 0.333 0.005 0.004 0.916 0.076 0.000 0.305 0.356 0.000 0.005 0.333 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 atomic mag. moment = 3.218761 atom 4 Tr[ns(na)] (up, down, total) = 1.77368 4.99244 6.76613 spin 1 eigenvalues: 0.102 0.102 0.293 0.293 0.984 eigenvectors: 0.003 0.005 0.172 0.820 0.000 0.105 0.556 0.002 0.004 0.333 0.653 0.008 0.006 0.000 0.333 0.005 0.003 0.820 0.172 0.000 0.234 0.427 0.001 0.005 0.333 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 spin 2 eigenvalues: 0.994 0.994 1.001 1.001 1.002 eigenvectors: 0.314 0.596 0.036 0.054 0.000 0.010 0.050 0.591 0.016 0.333 0.060 0.001 0.076 0.530 0.333 0.596 0.314 0.054 0.036 0.000 0.021 0.040 0.242 0.364 0.333 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 atomic mag. moment = -3.218759 N of occupied +U levels = 13.5322480 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731 7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856 12.5856 13.4540 13.4540 15.5162 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548 6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481 13.3321 13.6647 17.3707 17.6640 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8311 -7.4839 1.8596 4.1299 4.1639 4.2153 5.6545 5.6827 6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514 13.7787 13.8675 15.3276 16.6999 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5347 5.5347 6.9738 6.9738 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344 13.1769 13.1769 14.1102 14.3870 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731 7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856 12.5856 13.4540 13.4540 15.5162 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548 6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481 13.3321 13.6647 17.3707 17.6640 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8311 -7.4839 1.8596 4.1298 4.1639 4.2153 5.6545 5.6827 6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514 13.7787 13.8675 15.3276 16.6999 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5346 5.5346 6.9739 6.9739 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344 13.1769 13.1769 14.1102 14.3870 the Fermi energy is 10.7836 ev ! total energy = -174.53741691 Ry Harris-Foulkes estimate = -174.53741636 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.54002505 Ry hartree contribution = 28.09159804 Ry xc contribution = -65.85591995 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.19617530 Ry smearing contrib. (-TS) = 0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell convergence has been achieved in 11 iterations Writing output data file pwscf.save init_run : 4.06s CPU 4.08s WALL ( 1 calls) electrons : 12.58s CPU 12.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.24s CPU 0.25s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 6.43s CPU 6.45s WALL ( 11 calls) sum_band : 3.75s CPU 3.79s WALL ( 11 calls) v_of_rho : 0.50s CPU 0.51s WALL ( 12 calls) newd : 1.65s CPU 1.68s WALL ( 12 calls) mix_rho : 0.18s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 192 calls) cegterg : 6.06s CPU 6.07s WALL ( 88 calls) Called by *egterg: h_psi : 4.99s CPU 5.03s WALL ( 324 calls) s_psi : 0.21s CPU 0.18s WALL ( 332 calls) g_psi : 0.11s CPU 0.08s WALL ( 228 calls) cdiaghg : 0.38s CPU 0.34s WALL ( 316 calls) Called by h_psi: add_vuspsi : 0.15s CPU 0.20s WALL ( 324 calls) vhpsi : 0.12s CPU 0.13s WALL ( 324 calls) General routines calbec : 0.44s CPU 0.41s WALL ( 832 calls) fft : 0.41s CPU 0.42s WALL ( 194 calls) ffts : 0.02s CPU 0.03s WALL ( 46 calls) fftw : 3.97s CPU 3.89s WALL ( 10332 calls) interpolate : 0.19s CPU 0.19s WALL ( 46 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) Hubbard U routines new_ns : 0.05s CPU 0.05s WALL ( 11 calls) vhpsi : 0.12s CPU 0.13s WALL ( 324 calls) PWSCF : 16.77s CPU 16.88s WALL This run was terminated on: 12:46:52 21Apr2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=