Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:45:59 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.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-06 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 4.1 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 --- 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 = -173.87029877 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: 5.7650 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.7650 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.7005 magn: 3.2219 constr: 0.0000 atom: 4 charge: 5.7055 magn: -3.2168 constr: 0.0000 total cpu time spent up to now is 6.4 secs total energy = -174.41311609 Ry Harris-Foulkes estimate = -174.42300337 Ry estimated scf accuracy < 0.16428207 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 7.23 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 5.7937 magn: 0.0002 constr: 0.0000 atom: 2 charge: 5.7937 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.7138 magn: 3.2635 constr: 0.0000 atom: 4 charge: 5.6650 magn: -3.3098 constr: 0.0000 total cpu time spent up to now is 7.5 secs total energy = -174.43826806 Ry Harris-Foulkes estimate = -174.42959938 Ry estimated scf accuracy < 0.05120336 Ry total magnetization = -0.16 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 5.8330 magn: -0.0013 constr: 0.0000 atom: 2 charge: 5.8330 magn: -0.0013 constr: 0.0000 atom: 3 charge: 5.6752 magn: 3.3707 constr: 0.0000 atom: 4 charge: 5.6688 magn: -3.3813 constr: 0.0000 total cpu time spent up to now is 8.5 secs total energy = -174.44522463 Ry Harris-Foulkes estimate = -174.45883685 Ry estimated scf accuracy < 0.30468746 Ry total magnetization = 0.81 Bohr mag/cell absolute magnetization = 7.34 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 5.8401 magn: -0.0012 constr: 0.0000 atom: 2 charge: 5.8401 magn: -0.0012 constr: 0.0000 atom: 3 charge: 5.6710 magn: 3.3865 constr: 0.0000 atom: 4 charge: 5.6697 magn: -3.3935 constr: 0.0000 total cpu time spent up to now is 9.6 secs total energy = -174.45733297 Ry Harris-Foulkes estimate = -174.45515204 Ry estimated scf accuracy < 0.01249444 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 1.2 Magnetic moment per site: atom: 1 charge: 5.8408 magn: -0.0010 constr: 0.0000 atom: 2 charge: 5.8408 magn: -0.0010 constr: 0.0000 atom: 3 charge: 5.6782 magn: 3.3810 constr: 0.0000 atom: 4 charge: 5.6717 magn: -3.3927 constr: 0.0000 total cpu time spent up to now is 10.6 secs total energy = -174.46143722 Ry Harris-Foulkes estimate = -174.45796196 Ry estimated scf accuracy < 0.00588107 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 5.8375 magn: -0.0007 constr: 0.0000 atom: 2 charge: 5.8375 magn: -0.0007 constr: 0.0000 atom: 3 charge: 5.6899 magn: 3.3674 constr: 0.0000 atom: 4 charge: 5.6834 magn: -3.3725 constr: 0.0000 total cpu time spent up to now is 11.7 secs total energy = -174.46339897 Ry Harris-Foulkes estimate = -174.46308242 Ry estimated scf accuracy < 0.01162989 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 1.6 Magnetic moment per site: atom: 1 charge: 5.8392 magn: -0.0002 constr: 0.0000 atom: 2 charge: 5.8392 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.6816 magn: 3.3743 constr: 0.0000 atom: 4 charge: 5.6818 magn: -3.3731 constr: 0.0000 total cpu time spent up to now is 12.7 secs total energy = -174.46877812 Ry Harris-Foulkes estimate = -174.47148003 Ry estimated scf accuracy < 0.01256081 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 7.26 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 1.0 negative rho (up, down): 2.847E-04 1.903E-04 Magnetic moment per site: atom: 1 charge: 5.8385 magn: 0.0006 constr: 0.0000 atom: 2 charge: 5.8385 magn: 0.0006 constr: 0.0000 atom: 3 charge: 5.6865 magn: 3.3485 constr: 0.0000 atom: 4 charge: 5.6890 magn: -3.3408 constr: 0.0000 total cpu time spent up to now is 13.7 secs total energy = -174.46630822 Ry Harris-Foulkes estimate = -174.46978170 Ry estimated scf accuracy < 0.00120764 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 7.29 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 5.8399 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8399 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6865 magn: 3.3458 constr: 0.0000 atom: 4 charge: 5.6865 magn: -3.3448 constr: 0.0000 total cpu time spent up to now is 14.8 secs total energy = -174.47108027 Ry Harris-Foulkes estimate = -174.47035463 Ry estimated scf accuracy < 0.00256957 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 7.23 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8402 magn: -0.0002 constr: 0.0000 atom: 2 charge: 5.8402 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.6863 magn: 3.3446 constr: 0.0000 atom: 4 charge: 5.6861 magn: -3.3449 constr: 0.0000 total cpu time spent up to now is 15.9 secs total energy = -174.47141318 Ry Harris-Foulkes estimate = -174.47125495 Ry estimated scf accuracy < 0.00033492 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.24 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.1 Magnetic moment per site: atom: 1 charge: 5.8399 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8399 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6859 magn: 3.3451 constr: 0.0000 atom: 4 charge: 5.6861 magn: -3.3451 constr: 0.0000 total cpu time spent up to now is 16.9 secs total energy = -174.47151079 Ry Harris-Foulkes estimate = -174.47143566 Ry estimated scf accuracy < 0.00014909 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8394 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8394 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6865 magn: 3.3430 constr: 0.0000 atom: 4 charge: 5.6866 magn: -3.3436 constr: 0.0000 total cpu time spent up to now is 17.9 secs total energy = -174.47154399 Ry Harris-Foulkes estimate = -174.47153055 Ry estimated scf accuracy < 0.00002944 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 5.8394 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8394 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6866 magn: 3.3440 constr: 0.0000 atom: 4 charge: 5.6864 magn: -3.3447 constr: 0.0000 total cpu time spent up to now is 19.0 secs total energy = -174.47155632 Ry Harris-Foulkes estimate = -174.47155719 Ry estimated scf accuracy < 0.00000303 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 5.8394 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8394 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6867 magn: 3.3441 constr: 0.0000 atom: 4 charge: 5.6865 magn: -3.3447 constr: 0.0000 total cpu time spent up to now is 20.4 secs total energy = -174.47156024 Ry Harris-Foulkes estimate = -174.47155984 Ry estimated scf accuracy < 0.00000310 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8393 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8393 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6861 magn: 3.3448 constr: 0.0000 atom: 4 charge: 5.6871 magn: -3.3441 constr: 0.0000 total cpu time spent up to now is 21.4 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) = 4.99112 1.84491 6.83603 spin 1 eigenvalues: 0.993 0.993 1.001 1.001 1.003 eigenvectors: 0.274 0.636 0.038 0.052 0.000 0.012 0.048 0.586 0.020 0.333 0.060 0.000 0.068 0.539 0.333 0.636 0.274 0.052 0.038 0.000 0.018 0.042 0.256 0.351 0.333 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 spin 2 eigenvalues: 0.133 0.262 0.262 0.594 0.594 eigenvectors: 0.000 0.124 0.721 0.103 0.052 0.333 0.102 0.002 0.005 0.558 0.333 0.038 0.065 0.467 0.097 0.000 0.721 0.124 0.052 0.103 0.333 0.015 0.088 0.373 0.190 occupations: 0.313 -0.049 -0.049 0.000 -0.098 -0.049 0.406 -0.137 -0.085 0.137 -0.049 -0.137 0.406 0.085 0.137 0.000 -0.085 0.085 0.313 0.000 -0.098 0.137 0.137 0.000 0.406 atomic mag. moment = 3.146212 atom 4 Tr[ns(na)] (up, down, total) = 1.84594 4.99113 6.83707 spin 1 eigenvalues: 0.133 0.262 0.262 0.595 0.595 eigenvectors: 0.000 0.136 0.709 0.108 0.047 0.333 0.102 0.001 0.002 0.561 0.333 0.036 0.067 0.451 0.112 0.000 0.709 0.136 0.047 0.108 0.333 0.017 0.087 0.392 0.171 occupations: 0.314 -0.049 -0.049 0.000 -0.098 -0.049 0.406 -0.137 -0.085 0.137 -0.049 -0.137 0.406 0.085 0.137 0.000 -0.085 0.085 0.314 0.000 -0.098 0.137 0.137 0.000 0.406 spin 2 eigenvalues: 0.993 0.993 1.001 1.001 1.003 eigenvectors: 0.325 0.585 0.049 0.042 0.000 0.009 0.051 0.553 0.053 0.333 0.059 0.001 0.030 0.577 0.333 0.585 0.325 0.042 0.049 0.000 0.022 0.039 0.327 0.279 0.333 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 atomic mag. moment = -3.145188 N of occupied +U levels = 13.6731072 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7966 -7.5695 1.9777 3.8710 3.8710 5.8127 5.8127 6.4585 7.7601 7.7782 7.7782 8.5012 8.5012 10.5630 10.5630 11.5453 12.6362 13.4445 13.4445 15.3609 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0952 -7.4191 2.6433 3.4869 3.9693 4.1092 5.5734 5.7120 6.2469 6.3354 7.3192 8.6815 9.1439 10.3453 11.4523 12.9772 13.2288 13.3139 17.3246 17.6727 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.9358 -7.5700 1.9093 3.9478 4.0328 4.1617 5.2325 6.3269 6.5889 6.5996 6.8790 8.6436 8.9526 10.5476 11.5331 12.9834 13.5077 13.6739 15.3617 16.6743 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2802 -8.1991 3.1154 3.9954 3.9954 5.2645 5.8609 5.8609 6.9312 6.9312 6.9541 9.4085 9.4085 10.4766 10.4766 12.2809 13.1935 13.1935 14.0573 14.4192 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7968 -7.5696 1.9769 3.8695 3.8695 5.8101 5.8101 6.4571 7.7599 7.7781 7.7781 8.5008 8.5008 10.5634 10.5634 11.5452 12.6379 13.4463 13.4463 15.3609 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0954 -7.4191 2.6423 3.4857 3.9691 4.1077 5.5714 5.7120 6.2470 6.3325 7.3173 8.6804 9.1428 10.3456 11.4528 12.9790 13.2310 13.3161 17.3243 17.6727 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.9359 -7.5702 1.9084 3.9464 4.0315 4.1616 5.2307 6.3241 6.5887 6.5994 6.8769 8.6428 8.9518 10.5478 11.5336 12.9852 13.5097 13.6759 15.3616 16.6741 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2804 -8.1992 3.1141 3.9937 3.9937 5.2647 5.8582 5.8582 6.9315 6.9315 6.9530 9.4076 9.4076 10.4770 10.4770 12.2824 13.1956 13.1956 14.0570 14.4194 the Fermi energy is 10.5911 ev ! total energy = -174.47156021 Ry Harris-Foulkes estimate = -174.47156042 Ry estimated scf accuracy < 0.00000076 Ry The total energy is the sum of the following terms: one-electron contribution = 0.56913720 Ry hartree contribution = 27.93986913 Ry xc contribution = -65.78098766 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.31375716 Ry smearing contrib. (-TS) = -0.00404068 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell convergence has been achieved in 16 iterations Writing output data file pwscf.save init_run : 4.04s CPU 4.06s WALL ( 1 calls) electrons : 17.12s CPU 17.26s 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 : 8.21s CPU 8.24s WALL ( 16 calls) sum_band : 5.42s CPU 5.47s WALL ( 16 calls) v_of_rho : 0.72s CPU 0.72s WALL ( 17 calls) newd : 2.34s CPU 2.38s WALL ( 17 calls) mix_rho : 0.30s CPU 0.30s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 272 calls) cegterg : 7.66s CPU 7.69s WALL ( 128 calls) Called by *egterg: h_psi : 6.41s CPU 6.43s WALL ( 373 calls) s_psi : 0.23s CPU 0.22s WALL ( 381 calls) g_psi : 0.07s CPU 0.09s WALL ( 237 calls) cdiaghg : 0.36s CPU 0.34s WALL ( 365 calls) Called by h_psi: add_vuspsi : 0.24s CPU 0.25s WALL ( 373 calls) vhpsi : 0.21s CPU 0.17s WALL ( 373 calls) General routines calbec : 0.60s CPU 0.55s WALL ( 1010 calls) fft : 0.56s CPU 0.60s WALL ( 279 calls) ffts : 0.06s CPU 0.05s WALL ( 66 calls) fftw : 5.13s CPU 5.18s WALL ( 13896 calls) interpolate : 0.29s CPU 0.28s WALL ( 66 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) Hubbard U routines new_ns : 0.07s CPU 0.07s WALL ( 16 calls) vhpsi : 0.21s CPU 0.17s WALL ( 373 calls) PWSCF : 21.29s CPU 21.47s WALL This run was terminated on: 12:46:21 21Apr2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=