Program PWSCF v.5.1 starts on 26Feb2015 at 19:14:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Reading input from /home/users/xm5/espresso/espresso-5.1/PW/tests/lda+U_force.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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used 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 : 0.1879 (alat units) 1.5389 (a.u.) for type 1 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 2 new r_m : 0.1879 (alat units) 1.5389 (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-09 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) 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/users/xm5/espresso/espresso-5.1/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/users/xm5/espresso/espresso-5.1/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/users/xm5/espresso/espresso-5.1/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 6 Sym. Ops. (no 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) = ( 0.0500000 0.0500000 0.0500000 ) 4 Fe2 tau( 4) = ( 0.9500000 0.9500000 0.9500000 ) 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 Hubbard wavefuncts 0.12 Mb ( 780, 10) 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= -0.000004 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 = 12.000000 --- 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 2.9 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 --- 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) = 4.95724 1.20131 6.15855 spin 1 eigenvalues: 0.986 0.986 0.992 0.992 1.000 eigenvectors: 0.123 0.096 0.056 0.724 0.000 0.021 0.499 0.137 0.009 0.333 0.468 0.052 0.072 0.075 0.333 0.096 0.123 0.724 0.056 0.000 0.292 0.228 0.011 0.136 0.333 occupations: 0.991 0.001 0.001 -0.000 0.002 0.001 0.992 0.004 0.002 -0.004 0.001 0.004 0.992 -0.002 -0.004 -0.000 0.002 -0.002 0.991 -0.000 0.002 -0.004 -0.004 -0.000 0.992 spin 2 eigenvalues: 0.164 0.164 0.212 0.330 0.330 eigenvectors: 0.009 0.980 0.000 0.000 0.011 0.005 0.002 0.333 0.531 0.128 0.006 0.001 0.333 0.455 0.204 0.980 0.009 0.000 0.011 0.000 0.000 0.007 0.333 0.003 0.656 occupations: 0.166 0.007 0.007 -0.000 0.014 0.007 0.290 -0.039 0.012 0.039 0.007 -0.039 0.290 -0.012 0.039 -0.000 0.012 -0.012 0.166 -0.000 0.014 0.039 0.039 -0.000 0.290 atomic mag. moment = 3.755924 atom 4 Tr[ns(na)] (up, down, total) = 1.20125 4.95726 6.15851 spin 1 eigenvalues: 0.164 0.164 0.212 0.330 0.330 eigenvectors: 0.014 0.975 0.000 0.001 0.010 0.005 0.003 0.333 0.607 0.053 0.006 0.001 0.333 0.346 0.314 0.975 0.014 0.000 0.010 0.001 0.000 0.007 0.333 0.036 0.623 occupations: 0.166 0.007 0.007 -0.000 0.014 0.007 0.290 -0.039 0.012 0.039 0.007 -0.039 0.290 -0.012 0.039 -0.000 0.012 -0.012 0.166 -0.000 0.014 0.039 0.039 -0.000 0.290 spin 2 eigenvalues: 0.986 0.986 0.992 0.992 1.000 eigenvectors: 0.115 0.102 0.054 0.729 0.000 0.028 0.494 0.135 0.009 0.333 0.479 0.043 0.072 0.073 0.333 0.102 0.115 0.729 0.054 0.000 0.276 0.246 0.010 0.135 0.333 occupations: 0.991 0.001 0.001 -0.000 0.002 0.001 0.992 0.004 0.002 -0.004 0.001 0.004 0.992 -0.002 -0.004 -0.000 0.002 -0.002 0.991 -0.000 0.002 -0.004 -0.004 -0.000 0.992 atomic mag. moment = -3.756016 N of occupied +U levels = 12.317063 --- 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) = 4.95724 1.98965 6.94689 spin 1 eigenvalues: 0.986 0.986 0.992 0.992 1.000 eigenvectors: 0.129 0.091 0.077 0.703 0.000 0.016 0.504 0.141 0.006 0.333 0.459 0.061 0.065 0.082 0.333 0.091 0.129 0.703 0.077 0.000 0.305 0.215 0.015 0.132 0.333 occupations: 0.991 0.001 0.001 -0.000 0.002 0.001 0.992 0.004 0.002 -0.004 0.001 0.004 0.992 -0.002 -0.004 -0.000 0.002 -0.002 0.991 -0.000 0.002 -0.004 -0.004 -0.000 0.992 spin 2 eigenvalues: 0.164 0.164 0.330 0.330 1.000 eigenvectors: 0.006 0.983 0.000 0.011 0.000 0.005 0.002 0.554 0.105 0.333 0.006 0.001 0.427 0.233 0.333 0.983 0.006 0.011 0.000 0.000 0.000 0.007 0.008 0.651 0.333 occupations: 0.166 0.007 0.007 -0.000 0.014 0.007 0.552 0.224 0.012 -0.224 0.007 0.224 0.552 -0.012 -0.224 -0.000 0.012 -0.012 0.166 -0.000 0.014 -0.224 -0.224 -0.000 0.552 atomic mag. moment = 2.967585 atom 4 Tr[ns(na)] (up, down, total) = 1.98961 4.95726 6.94687 spin 1 eigenvalues: 0.164 0.164 0.330 0.330 1.000 eigenvectors: 0.053 0.936 0.000 0.011 0.000 0.004 0.003 0.505 0.154 0.333 0.007 0.001 0.484 0.176 0.333 0.936 0.053 0.011 0.000 0.000 0.000 0.007 0.000 0.659 0.333 occupations: 0.166 0.007 0.007 0.000 0.014 0.007 0.552 0.224 0.012 -0.224 0.007 0.224 0.552 -0.012 -0.224 0.000 0.012 -0.012 0.166 -0.000 0.014 -0.224 -0.224 -0.000 0.552 spin 2 eigenvalues: 0.986 0.986 0.992 0.992 1.000 eigenvectors: 0.118 0.099 0.044 0.738 0.000 0.024 0.497 0.134 0.011 0.333 0.474 0.047 0.076 0.069 0.333 0.099 0.118 0.738 0.044 0.000 0.284 0.238 0.008 0.137 0.333 occupations: 0.991 0.001 0.001 -0.000 0.002 0.001 0.992 0.004 0.002 -0.004 0.001 0.004 0.992 -0.002 -0.004 -0.000 0.002 -0.002 0.991 -0.000 0.002 -0.004 -0.004 -0.000 0.992 atomic mag. moment = -2.967658 N of occupied +U levels = 13.893761 --- exit write_ns --- Magnetic moment per site: atom: 1 charge: 5.1836 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.4252 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.4643 magn: 2.8917 constr: 0.0000 atom: 4 charge: 5.4642 magn: -2.8918 constr: 0.0000 total cpu time spent up to now is 4.4 secs total energy = -174.18604535 Ry Harris-Foulkes estimate = -174.79123784 Ry estimated scf accuracy < 2.56513173 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 8.24 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.16E-03, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 5.2404 magn: -0.0000 constr: 0.0000 atom: 2 charge: 5.4949 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.4128 magn: 2.9327 constr: 0.0000 atom: 4 charge: 5.4130 magn: -2.9327 constr: 0.0000 total cpu time spent up to now is 5.7 secs total energy = -174.30056999 Ry Harris-Foulkes estimate = -174.33044072 Ry estimated scf accuracy < 0.27058696 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.06 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 2.8 Magnetic moment per site: atom: 1 charge: 5.2096 magn: 0.0001 constr: 0.0000 atom: 2 charge: 5.5314 magn: 0.0003 constr: 0.0000 atom: 3 charge: 5.4180 magn: 2.9648 constr: 0.0000 atom: 4 charge: 5.4177 magn: -2.9649 constr: 0.0000 total cpu time spent up to now is 7.1 secs total energy = -174.33844310 Ry Harris-Foulkes estimate = -174.33504497 Ry estimated scf accuracy < 0.11449333 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.86 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 1.3 Magnetic moment per site: atom: 1 charge: 5.2284 magn: 0.0002 constr: 0.0000 atom: 2 charge: 5.5616 magn: 0.0003 constr: 0.0000 atom: 3 charge: 5.4052 magn: 3.0017 constr: 0.0000 atom: 4 charge: 5.4051 magn: -3.0017 constr: 0.0000 total cpu time spent up to now is 8.4 secs total energy = -174.34928424 Ry Harris-Foulkes estimate = -174.34636263 Ry estimated scf accuracy < 0.05868962 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.95 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.2547 magn: 0.0001 constr: 0.0000 atom: 2 charge: 5.5794 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.3949 magn: 3.0320 constr: 0.0000 atom: 4 charge: 5.3950 magn: -3.0319 constr: 0.0000 total cpu time spent up to now is 9.7 secs total energy = -174.35359647 Ry Harris-Foulkes estimate = -174.35156451 Ry estimated scf accuracy < 0.01541826 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.90 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.51E-05, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 5.2426 magn: 0.0002 constr: 0.0000 atom: 2 charge: 5.5793 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.4015 magn: 3.0271 constr: 0.0000 atom: 4 charge: 5.4015 magn: -3.0271 constr: 0.0000 total cpu time spent up to now is 11.1 secs total energy = -174.35621602 Ry Harris-Foulkes estimate = -174.35650315 Ry estimated scf accuracy < 0.00308054 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.83 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.4 Magnetic moment per site: atom: 1 charge: 5.2462 magn: 0.0001 constr: 0.0000 atom: 2 charge: 5.5753 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.4026 magn: 3.0227 constr: 0.0000 atom: 4 charge: 5.4026 magn: -3.0227 constr: 0.0000 total cpu time spent up to now is 12.5 secs total energy = -174.35684609 Ry Harris-Foulkes estimate = -174.35703636 Ry estimated scf accuracy < 0.00138500 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.86 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 5.2465 magn: 0.0001 constr: 0.0000 atom: 2 charge: 5.5761 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.4026 magn: 3.0224 constr: 0.0000 atom: 4 charge: 5.4026 magn: -3.0225 constr: 0.0000 total cpu time spent up to now is 13.9 secs total energy = -174.35704157 Ry Harris-Foulkes estimate = -174.35701713 Ry estimated scf accuracy < 0.00009676 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.85 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 5.2457 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.5756 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.4030 magn: 3.0204 constr: 0.0000 atom: 4 charge: 5.4030 magn: -3.0205 constr: 0.0000 total cpu time spent up to now is 15.5 secs total energy = -174.35709784 Ry Harris-Foulkes estimate = -174.35708862 Ry estimated scf accuracy < 0.00002283 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 2.3 Magnetic moment per site: atom: 1 charge: 5.2454 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.4034 magn: 3.0191 constr: 0.0000 atom: 4 charge: 5.4033 magn: -3.0192 constr: 0.0000 total cpu time spent up to now is 16.8 secs total energy = -174.35710342 Ry Harris-Foulkes estimate = -174.35710021 Ry estimated scf accuracy < 0.00001290 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 1.1 Magnetic moment per site: atom: 1 charge: 5.2454 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.5751 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.4035 magn: 3.0184 constr: 0.0000 atom: 4 charge: 5.4035 magn: -3.0184 constr: 0.0000 total cpu time spent up to now is 18.2 secs total energy = -174.35710646 Ry Harris-Foulkes estimate = -174.35710423 Ry estimated scf accuracy < 0.00000204 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 2.6 Magnetic moment per site: atom: 1 charge: 5.2453 magn: -0.0000 constr: 0.0000 atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.4035 magn: 3.0180 constr: 0.0000 atom: 4 charge: 5.4035 magn: -3.0180 constr: 0.0000 total cpu time spent up to now is 19.6 secs total energy = -174.35710831 Ry Harris-Foulkes estimate = -174.35710685 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 5.2453 magn: -0.0000 constr: 0.0000 atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.4035 magn: 3.0179 constr: 0.0000 atom: 4 charge: 5.4035 magn: -3.0179 constr: 0.0000 total cpu time spent up to now is 21.1 secs total energy = -174.35710932 Ry Harris-Foulkes estimate = -174.35710839 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.5752 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4036 magn: 3.0175 constr: 0.0000 atom: 4 charge: 5.4036 magn: -3.0175 constr: 0.0000 total cpu time spent up to now is 22.5 secs total energy = -174.35710993 Ry Harris-Foulkes estimate = -174.35710933 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.6 Magnetic moment per site: atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.5751 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4036 magn: 3.0175 constr: 0.0000 atom: 4 charge: 5.4036 magn: -3.0175 constr: 0.0000 total cpu time spent up to now is 23.8 secs total energy = -174.35711031 Ry Harris-Foulkes estimate = -174.35710993 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.73E-12, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.5752 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4036 magn: 3.0174 constr: 0.0000 atom: 4 charge: 5.4036 magn: -3.0174 constr: 0.0000 total cpu time spent up to now is 25.7 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) = 4.95171 1.94192 6.89363 spin 1 eigenvalues: 0.987 0.987 0.990 0.994 0.994 eigenvectors: 0.075 0.625 0.000 0.063 0.237 0.086 0.114 0.333 0.466 0.001 0.193 0.007 0.333 0.136 0.331 0.625 0.075 0.000 0.237 0.063 0.022 0.179 0.333 0.099 0.368 occupations: 0.989 0.001 0.001 -0.000 0.002 0.001 0.991 -0.001 0.002 0.001 0.001 -0.001 0.991 -0.002 0.001 -0.000 0.002 -0.002 0.989 -0.000 0.002 0.001 0.001 -0.000 0.991 spin 2 eigenvalues: 0.130 0.130 0.345 0.345 0.992 eigenvectors: 0.027 0.019 0.016 0.937 0.000 0.020 0.616 0.026 0.005 0.333 0.563 0.072 0.019 0.011 0.333 0.019 0.027 0.937 0.016 0.000 0.370 0.266 0.001 0.030 0.333 occupations: 0.335 0.018 0.018 -0.000 0.037 0.018 0.424 0.284 0.032 -0.284 0.018 0.284 0.424 -0.032 -0.284 -0.000 0.032 -0.032 0.335 -0.000 0.037 -0.284 -0.284 -0.000 0.424 atomic mag. moment = 3.009787 atom 4 Tr[ns(na)] (up, down, total) = 1.94192 4.95171 6.89363 spin 1 eigenvalues: 0.130 0.130 0.345 0.345 0.992 eigenvectors: 0.014 0.033 0.006 0.947 0.000 0.134 0.502 0.025 0.006 0.333 0.634 0.001 0.021 0.010 0.333 0.033 0.014 0.947 0.006 0.000 0.185 0.450 0.000 0.031 0.333 occupations: 0.335 0.018 0.018 -0.000 0.037 0.018 0.424 0.284 0.032 -0.284 0.018 0.284 0.424 -0.032 -0.284 -0.000 0.032 -0.032 0.335 -0.000 0.037 -0.284 -0.284 -0.000 0.424 spin 2 eigenvalues: 0.987 0.987 0.990 0.994 0.994 eigenvectors: 0.125 0.575 0.000 0.041 0.259 0.066 0.134 0.333 0.457 0.009 0.199 0.001 0.333 0.178 0.288 0.575 0.125 0.000 0.259 0.041 0.036 0.164 0.333 0.064 0.402 occupations: 0.989 0.001 0.001 -0.000 0.002 0.001 0.991 -0.001 0.002 0.001 0.001 -0.001 0.991 -0.002 0.001 -0.000 0.002 -0.002 0.989 -0.000 0.002 0.001 0.001 -0.000 0.991 atomic mag. moment = -3.009787 N of occupied +U levels = 13.787264 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -11.1248 -6.1210 0.3144 1.4045 1.4045 4.6819 4.6819 7.1317 7.2022 7.2022 7.8852 9.3139 9.7408 9.7408 10.8372 11.8145 11.8145 12.8076 12.8076 15.9708 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -10.7534 -5.6560 0.4964 1.9148 2.7428 4.7384 4.9826 5.1443 5.8428 6.7548 7.0426 8.4920 9.1241 9.5992 11.6066 11.7491 12.3100 12.8910 17.0318 17.2642 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -10.7395 -5.6254 0.2854 1.9206 2.7931 4.8778 4.9808 5.1444 5.7796 6.8321 7.2543 8.5125 9.3543 9.3601 11.6445 11.8631 12.5792 12.9855 15.5103 16.6922 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -11.1643 -6.2050 1.1182 1.4278 1.4278 4.6921 4.6921 6.0449 6.9851 6.9851 7.3866 9.1313 10.0954 10.0954 11.7970 11.7970 12.5813 12.5813 13.1209 14.7930 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -11.1248 -6.1210 0.3144 1.4045 1.4045 4.6819 4.6819 7.1317 7.2022 7.2022 7.8852 9.3139 9.7408 9.7408 10.8372 11.8145 11.8145 12.8076 12.8076 15.9708 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -10.7534 -5.6560 0.4964 1.9148 2.7428 4.7384 4.9826 5.1443 5.8428 6.7548 7.0426 8.4920 9.1241 9.5992 11.6066 11.7491 12.3100 12.8910 17.0318 17.2642 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -10.7395 -5.6254 0.2854 1.9206 2.7931 4.8778 4.9808 5.1444 5.7796 6.8321 7.2543 8.5125 9.3543 9.3601 11.6445 11.8631 12.5792 12.9855 15.5103 16.6922 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -11.1643 -6.2049 1.1182 1.4278 1.4278 4.6921 4.6921 6.0449 6.9851 6.9851 7.3866 9.1313 10.0954 10.0954 11.7970 11.7970 12.5813 12.5813 13.1209 14.7930 the Fermi energy is 10.4744 ev ! total energy = -174.35711099 Ry Harris-Foulkes estimate = -174.35711031 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -11.12517498 Ry hartree contribution = 33.36687165 Ry xc contribution = -65.91454662 Ry ewald contribution = -130.91621185 Ry Hubbard energy = 0.23195199 Ry smearing contrib. (-TS) = -0.00000118 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.84 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.11319036 0.11319036 0.11319036 atom 2 type 1 force = 0.11316353 0.11316353 0.11316353 atom 3 type 2 force = -0.25890471 -0.25890471 -0.25890471 atom 4 type 3 force = 0.03255082 0.03255082 0.03255082 Total force = 0.530215 Total SCF correction = 0.000021 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 44.52 0.00030264 -0.00079819 -0.00079819 44.52 -117.42 -117.42 -0.00079819 0.00030264 -0.00079819 -117.42 44.52 -117.42 -0.00079819 -0.00079819 0.00030264 -117.42 -117.42 44.52 Writing output data file pwscf.save init_run : 2.69s CPU 2.71s WALL ( 1 calls) electrons : 22.66s CPU 23.73s WALL ( 1 calls) forces : 0.50s CPU 0.50s WALL ( 1 calls) stress : 2.31s CPU 2.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.36s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 12.67s CPU 12.78s WALL ( 16 calls) sum_band : 5.87s CPU 5.89s WALL ( 16 calls) v_of_rho : 1.48s CPU 1.47s WALL ( 17 calls) newd : 2.44s CPU 2.44s WALL ( 17 calls) mix_rho : 0.25s CPU 0.25s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.28s WALL ( 368 calls) cegterg : 12.27s CPU 12.33s WALL ( 128 calls) Called by *egterg: h_psi : 11.80s CPU 11.84s WALL ( 429 calls) s_psi : 0.16s CPU 0.16s WALL ( 517 calls) g_psi : 0.03s CPU 0.03s WALL ( 293 calls) cdiaghg : 0.30s CPU 0.29s WALL ( 421 calls) Called by h_psi: add_vuspsi : 0.12s CPU 0.13s WALL ( 429 calls) vhpsi : 0.07s CPU 0.08s WALL ( 429 calls) General routines calbec : 0.37s CPU 0.37s WALL ( 2522 calls) fft : 0.87s CPU 0.88s WALL ( 289 calls) ffts : 0.07s CPU 0.07s WALL ( 66 calls) fftw : 12.38s CPU 12.44s WALL ( 14640 calls) interpolate : 0.28s CPU 0.29s WALL ( 66 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Parallel routines fft_scatter : 0.59s CPU 0.60s WALL ( 14995 calls) Hubbard U routines new_ns : 0.01s CPU 0.02s WALL ( 16 calls) vhpsi : 0.07s CPU 0.08s WALL ( 429 calls) force_hub : 0.05s CPU 0.05s WALL ( 1 calls) stres_hub : 0.66s CPU 0.67s WALL ( 1 calls) PWSCF : 28.39s CPU 32.82s WALL This run was terminated on: 19:14:45 26Feb2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=