Dear Gabriele, Yes, I tried mixing_fixed_ns. The problem is that this command fixes the initial occupation during all the run, not the occupation imposed on step 2 with starting_ns eigenvalues. I'm attaching an example input and output file that shows this happening.
As you can see on the output.txt file, after iteraction 1 the program inserts the eigenvalues I wanted on atom 1 spin2 and atom 2 spin2. However, just after this it prints: RESET ns to initial values (iter <= mixing_fixed_ns) on every new iteration. Looking at the end of the calculation, you can see that the final states are exactly the default states from step 0. In other words, it overwrites the eigenvalues defined by starting_ns eigenvalues, placing the default initial occupations instead. Perhaps an "if" clause could be added to the code to manage situations when both mixing_fixed_ns and starting_ns eigenvalues are defined by the user? Or maybe I'm doing this all wrong? Regards, Giovani Faccin IFGW/Unicamp-Brazil 2011/3/29 Gabriele Sclauzero <sclauzer at sissa.it> > Dear Giovani, > > have you tried with mixing_fixed_ns? > > Could you please provide your affiliation? > > > Regards, > > > GS > > mixing_fixed_ns > Il giorno 29/mar/2011, alle ore 18.16, Giovani Faccin ha scritto: > > Hi all! > > Is it possible, in a LDA+U calculation, to fix the starting_ns eigenvalues > for the entire calculation run, instead of just the second interaction? > > Specifically, I'd like to be able to track how a certain electronic > configuration's associated energy varies when other parameters (ex: atomic > distances) change. But in order to do that, I need to be able to impose > specific electronic configurations for the system, even if those > configurations are not the global energy mininum. > > Can that be done in QE? > > Thanks! > > -- > Giovani > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Giovani -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110329/b6606360/attachment-0001.htm -------------- next part -------------- &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './output' , pseudo_dir = '../pseudo/' , prefix = 'fe' , etot_conv_thr = 1.0D-9 , forc_conv_thr = 1.0D-6 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 1, celldm(1) = 15, nat = 2, ntyp = 1, ecutwfc = 100 , ecutrho = 300 , nbnd = 18, occupations = 'smearing' , degauss = 0.0005 , smearing = 'methfessel-paxton' , nspin = 2 , assume_isolated = 'martyna-tuckerman' starting_magnetization(1) = 0.9, lda_plus_u = .true. , Hubbard_U(1) = 3.1, starting_ns_eigenvalue(1,2,1) = 0.0 starting_ns_eigenvalue(2,2,1) = 0.0476060 starting_ns_eigenvalue(3,2,1) = 0.0476060 starting_ns_eigenvalue(4,2,1) = 0.9654373 starting_ns_eigenvalue(5,2,1) = 0.9954307 / &ELECTRONS conv_thr = 1.0e-9 , mixing_beta = 0.7 , diagonalization = 'david' , mixing_fixed_ns = 500, / ATOMIC_SPECIES Fe 58.69000 Fe.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS angstrom Fe 2.070000000 0.000000000 0.000000000 Fe 0.000000000 0.000000000 0.000000000 K_POINTS automatic 1 1 1 1 1 1 -------------- next part -------------- Program PWSCF v.4.2.1 starts on 18Mar2011 at 15: 4:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used warning: symmetry operation # 2 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates warning: symmetry operation # 3 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates warning: symmetry operation # 13 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates warning: symmetry operation # 14 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates warning: symmetry operation # 25 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates warning: symmetry operation # 28 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates warning: symmetry operation # 39 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates warning: symmetry operation # 40 not allowed. fractional translation: -0.2607822 0.0000000 0.0000000 in crystal coordinates Planes per process (thick) : nr3 = 90 npp = 90 ncplane = 8100 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 90 5385 296459 90 5385 296459 1925 63461 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 15.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file Fe.pbe-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 Fe 8.00 58.69000 Fe( 1.00) Starting magnetic structure atomic species magnetization Fe 0.900 LDA+U calculation, Hubbard_lmax = 2 atomic species L Hubbard U Hubbard alpha Fe 2 0.227846 0.000000 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Fe tau( 1) = ( 0.2607822 0.0000000 0.0000000 ) 2 Fe tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 gaussian broad. (Ry)= 0.0005 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.5000000 -0.5000000 -0.5000000), wk = 1.0000000 k( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 1.0000000 G cutoff = 1709.7950 ( 296459 G-vectors) FFT grid: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 15.66 Mb ( 57016, 18) Atomic wavefunctions 10.44 Mb ( 57016, 12) NL pseudopotentials 31.32 Mb ( 57016, 36) Each V/rho on FFT grid 22.25 Mb ( 729000, 2) Each G-vector array 2.26 Mb ( 296459) G-vector shells 0.01 Mb ( 1428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 62.64 Mb ( 57016, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each <psi_i|beta_j> matrix 0.01 Mb ( 36, 18) Arrays for rho mixing 88.99 Mb ( 729000, 8) alpha, beta MT = 2.7999999999999998 0.17857142857142858 Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 15.99873, renormalised to 16.00000 negative rho (up, down): 0.840E-05 0.442E-06 Parameters of the lda+U calculation: Number of iteration with fixed ns =500 Starting ns and Hubbard U : enter write_ns U( 1) = 3.1000 alpha( 1) = 0.0000 atom 1 Tr[ns(na)]= 6.0000000 atom 1 spin 1 atom 1 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 1 spin 2 atom 1 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 2 Tr[ns(na)]= 6.0000000 atom 2 spin 1 atom 2 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 2 spin 2 atom 2 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 nsum = 12.0000000 exit write_ns Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 18.36 secs per-process dynamical memory: 210.5 Mb Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.5 enter write_ns U( 1) = 3.1000 alpha( 1) = 0.0000 atom 1 Tr[ns(na)]= 5.4338797 atom 1 spin 1 atom 1 spin 1 eigenvalues: 0.9912601 0.9975801 0.9978221 0.9978221 0.9981564 eigenvectors 1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000 2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000 3 0.0000000 0.3231293 0.0000000 0.0000000 -0.9463548 4 0.0000000 -0.9463548 -0.0000000 0.0000000 -0.3231293 5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000 occupations 0.996 -0.000 -0.000 0.003 0.000 -0.000 0.998 -0.000 0.000 0.000 -0.000 -0.000 0.998 0.000 0.000 0.003 0.000 0.000 0.993 -0.000 0.000 0.000 0.000 -0.000 0.998 atom 1 spin 2 atom 1 spin 2 eigenvalues: 0.0000005 0.0000087 0.0287373 0.2112463 0.2112463 eigenvectors 1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000 2 0.0000000 -0.0000000 -1.0000000 0.0000000 0.0000000 3 -0.5000000 -0.0000000 0.0000000 0.8660254 0.0000000 4 -0.0000000 0.4167215 -0.0000000 0.0000000 -0.9090342 5 0.0000000 -0.9090342 0.0000000 -0.0000000 -0.4167215 occupations 0.007 -0.000 0.000 -0.012 0.000 -0.000 0.211 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.012 0.000 -0.000 0.022 -0.000 0.000 0.000 0.000 -0.000 0.211 atom 2 Tr[ns(na)]= 5.4328473 atom 2 spin 1 atom 2 spin 1 eigenvalues: 0.9912596 0.9975606 0.9977966 0.9977966 0.9980812 eigenvectors 1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000 2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000 3 0.0000000 0.3501070 0.0000000 0.0000000 -0.9367097 4 0.0000000 -0.9367097 -0.0000000 0.0000000 -0.3501070 5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000 occupations 0.996 -0.000 -0.000 0.003 0.000 -0.000 0.998 -0.000 0.000 0.000 -0.000 -0.000 0.998 0.000 0.000 0.003 0.000 0.000 0.993 -0.000 0.000 0.000 0.000 -0.000 0.998 atom 2 spin 2 atom 2 spin 2 eigenvalues: 0.0000004 0.0000074 0.0287535 0.2107956 0.2107956 eigenvectors 1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000 2 0.0000000 -0.0000000 -1.0000000 0.0000000 0.0000000 3 -0.5000000 -0.0000000 0.0000000 0.8660254 0.0000000 4 -0.0000000 0.4214217 -0.0000000 0.0000000 -0.9068648 5 0.0000000 -0.9068648 0.0000000 -0.0000000 -0.4214217 occupations 0.007 -0.000 0.000 -0.012 0.000 -0.000 0.211 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.012 0.000 -0.000 0.022 -0.000 0.000 0.000 0.000 -0.000 0.211 nsum = 10.8667269 exit write_ns Modify starting ns matrices according to input values enter write_ns U( 1) = 3.1000 alpha( 1) = 0.0000 atom 1 Tr[ns(na)]= 7.0387207 atom 1 spin 1 atom 1 spin 1 eigenvalues: 0.9912601 0.9975801 0.9978221 0.9978221 0.9981564 eigenvectors 1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000 2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000 3 0.0000000 0.3332526 0.0000000 0.0000000 -0.9428376 4 0.0000000 -0.9428376 -0.0000000 0.0000000 -0.3332526 5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000 occupations 0.996 -0.000 -0.000 0.003 0.000 -0.000 0.998 -0.000 0.000 0.000 -0.000 -0.000 0.998 0.000 0.000 0.003 0.000 0.000 0.993 -0.000 0.000 0.000 0.000 -0.000 0.998 atom 1 spin 2 atom 1 spin 2 eigenvalues: -0.0000000 0.0476060 0.0476060 0.9654373 0.9954307 eigenvectors 1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000 2 -0.1016363 0.0000000 0.9791222 0.1760392 -0.0000000 3 -0.4895611 -0.0000000 -0.2032725 0.8479447 0.0000000 4 -0.0000000 0.4167215 -0.0000000 0.0000000 -0.9090342 5 0.0000000 -0.9090342 0.0000000 -0.0000000 -0.4167215 occupations 0.012 -0.000 -0.000 -0.021 0.000 -0.000 0.990 -0.000 0.000 0.011 -0.000 -0.000 0.048 -0.000 0.000 -0.021 0.000 -0.000 0.036 -0.000 0.000 0.011 0.000 -0.000 0.971 atom 2 Tr[ns(na)]= 7.0385747 atom 2 spin 1 atom 2 spin 1 eigenvalues: 0.9912596 0.9975606 0.9977966 0.9977966 0.9980812 eigenvectors 1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000 2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000 3 0.0000000 0.4125984 0.0000000 0.0000000 -0.9109130 4 0.0000000 -0.9109130 -0.0000000 0.0000000 -0.4125984 5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000 occupations 0.996 -0.000 -0.000 0.003 0.000 -0.000 0.998 -0.000 0.000 0.000 -0.000 -0.000 0.998 0.000 0.000 0.003 0.000 0.000 0.993 -0.000 0.000 0.000 0.000 -0.000 0.998 atom 2 spin 2 atom 2 spin 2 eigenvalues: -0.0000000 0.0476060 0.0476060 0.9654373 0.9954307 eigenvectors 1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000 2 -0.4624456 -0.0000000 -0.3802318 0.8009793 0.0000000 3 0.1901159 0.0000000 -0.9248912 -0.3292904 0.0000000 4 -0.0000000 0.4214217 -0.0000000 0.0000000 -0.9068648 5 0.0000000 -0.9068648 0.0000000 -0.0000000 -0.4214217 occupations 0.012 -0.000 -0.000 -0.021 0.000 -0.000 0.990 -0.000 0.000 0.011 -0.000 -0.000 0.048 -0.000 0.000 -0.021 0.000 -0.000 0.036 -0.000 0.000 0.011 0.000 -0.000 0.971 nsum = 14.0772954 exit write_ns RESET ns to initial values (iter <= mixing_fixed_ns) total cpu time spent up to now is 63.22 secs total energy = -109.56880241 Ry Harris-Foulkes estimate = -110.68781016 Ry estimated scf accuracy < 1.54971595 Ry total magnetization = 12.00 Bohr mag/cell absolute magnetization = 12.00 Bohr mag/cell iteration # 2 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-03, avg # of iterations = 3.0 RESET ns to initial values (iter <= mixing_fixed_ns) total cpu time spent up to now is 96.87 secs total energy = -110.18790510 Ry Harris-Foulkes estimate = -112.27467231 Ry estimated scf accuracy < 6.73753616 Ry total magnetization = 4.00 Bohr mag/cell absolute magnetization = 4.11 Bohr mag/cell iteration # 3 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-03, avg # of iterations = 2.0 RESET ns to initial values (iter <= mixing_fixed_ns) total cpu time spent up to now is 128.28 secs total energy = -110.67113409 Ry Harris-Foulkes estimate = -110.85771078 Ry estimated scf accuracy < 2.44659746 Ry total magnetization = 6.00 Bohr mag/cell absolute magnetization = 6.17 Bohr mag/cell iteration # 4 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-03, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) total cpu time spent up to now is 158.64 secs total energy = -110.67476165 Ry Harris-Foulkes estimate = -110.81051485 Ry estimated scf accuracy < 1.68872176 Ry total magnetization = 6.00 Bohr mag/cell absolute magnetization = 6.18 Bohr mag/cell iteration # 5 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-03, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.176E-07 0.405E-08 total cpu time spent up to now is 188.11 secs total energy = -110.75139774 Ry Harris-Foulkes estimate = -110.75958072 Ry estimated scf accuracy < 0.12534928 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.12 Bohr mag/cell iteration # 6 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 2.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.331E-05 0.987E-03 total cpu time spent up to now is 219.24 secs total energy = -110.76694437 Ry Harris-Foulkes estimate = -110.76177260 Ry estimated scf accuracy < 0.06039123 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.17 Bohr mag/cell iteration # 7 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 2.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.420E-05 0.211E-02 total cpu time spent up to now is 250.49 secs total energy = -110.78322413 Ry Harris-Foulkes estimate = -110.81949761 Ry estimated scf accuracy < 0.46546960 Ry total magnetization = 6.00 Bohr mag/cell absolute magnetization = 6.41 Bohr mag/cell iteration # 8 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.284E-03 0.121E-04 total cpu time spent up to now is 282.23 secs total energy = -110.70845864 Ry Harris-Foulkes estimate = -110.78568797 Ry estimated scf accuracy < 0.34448263 Ry total magnetization = 6.00 Bohr mag/cell absolute magnetization = 6.44 Bohr mag/cell iteration # 9 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 3.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.388E-03 0.103E-04 total cpu time spent up to now is 320.29 secs total energy = -110.76463767 Ry Harris-Foulkes estimate = -110.77304605 Ry estimated scf accuracy < 0.04964287 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.39 Bohr mag/cell iteration # 10 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 1.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.148E-04 0.726E-05 total cpu time spent up to now is 352.98 secs total energy = -110.76350147 Ry Harris-Foulkes estimate = -110.76755845 Ry estimated scf accuracy < 0.01520452 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.38 Bohr mag/cell iteration # 11 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-05, avg # of iterations = 7.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.155E-04 0.719E-05 total cpu time spent up to now is 392.62 secs total energy = -110.76779053 Ry Harris-Foulkes estimate = -110.76836565 Ry estimated scf accuracy < 0.00323230 Ry total magnetization = 7.93 Bohr mag/cell absolute magnetization = 8.29 Bohr mag/cell iteration # 12 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 3.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.291E-04 0.113E-04 total cpu time spent up to now is 426.91 secs total energy = -110.76847976 Ry Harris-Foulkes estimate = -110.76816527 Ry estimated scf accuracy < 0.00081655 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.36 Bohr mag/cell iteration # 13 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 4.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.196E-04 0.882E-05 total cpu time spent up to now is 460.93 secs total energy = -110.76864253 Ry Harris-Foulkes estimate = -110.76861049 Ry estimated scf accuracy < 0.00154877 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 14 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.190E-04 0.871E-05 total cpu time spent up to now is 491.11 secs total energy = -110.76849957 Ry Harris-Foulkes estimate = -110.76866933 Ry estimated scf accuracy < 0.00155698 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 15 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.195E-04 0.859E-05 total cpu time spent up to now is 521.20 secs total energy = -110.76839415 Ry Harris-Foulkes estimate = -110.76851544 Ry estimated scf accuracy < 0.00096979 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 16 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.188E-04 0.843E-05 total cpu time spent up to now is 550.79 secs total energy = -110.76833616 Ry Harris-Foulkes estimate = -110.76841286 Ry estimated scf accuracy < 0.00049899 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 17 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.178E-04 0.839E-05 total cpu time spent up to now is 580.48 secs total energy = -110.76828820 Ry Harris-Foulkes estimate = -110.76836918 Ry estimated scf accuracy < 0.00019878 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 18 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 3.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.178E-04 0.840E-05 total cpu time spent up to now is 612.76 secs total energy = -110.76835280 Ry Harris-Foulkes estimate = -110.76835365 Ry estimated scf accuracy < 0.00001154 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 19 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-08, avg # of iterations = 4.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.180E-04 0.834E-05 total cpu time spent up to now is 649.06 secs total energy = -110.76835740 Ry Harris-Foulkes estimate = -110.76835747 Ry estimated scf accuracy < 0.00000888 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 20 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.180E-04 0.834E-05 total cpu time spent up to now is 679.01 secs total energy = -110.76835253 Ry Harris-Foulkes estimate = -110.76835792 Ry estimated scf accuracy < 0.00001487 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 21 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 2.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.182E-04 0.836E-05 total cpu time spent up to now is 709.94 secs total energy = -110.76835486 Ry Harris-Foulkes estimate = -110.76835488 Ry estimated scf accuracy < 0.00000147 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 22 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 3.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.181E-04 0.835E-05 total cpu time spent up to now is 742.52 secs total energy = -110.76835534 Ry Harris-Foulkes estimate = -110.76835533 Ry estimated scf accuracy < 0.00000246 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 23 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.181E-04 0.835E-05 total cpu time spent up to now is 771.98 secs total energy = -110.76835548 Ry Harris-Foulkes estimate = -110.76835536 Ry estimated scf accuracy < 0.00000228 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 24 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.180E-04 0.833E-05 total cpu time spent up to now is 801.18 secs total energy = -110.76835486 Ry Harris-Foulkes estimate = -110.76835549 Ry estimated scf accuracy < 0.00000255 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 25 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.183E-04 0.846E-05 total cpu time spent up to now is 830.58 secs total energy = -110.76835498 Ry Harris-Foulkes estimate = -110.76835488 Ry estimated scf accuracy < 0.00000283 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 26 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 2.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.184E-04 0.852E-05 total cpu time spent up to now is 860.31 secs total energy = -110.76835592 Ry Harris-Foulkes estimate = -110.76835515 Ry estimated scf accuracy < 0.00000084 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 27 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.185E-04 0.856E-05 total cpu time spent up to now is 889.83 secs total energy = -110.76835661 Ry Harris-Foulkes estimate = -110.76835595 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 28 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 1.0 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.185E-04 0.855E-05 total cpu time spent up to now is 919.46 secs total energy = -110.76835660 Ry Harris-Foulkes estimate = -110.76835665 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 29 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 4.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.185E-04 0.855E-05 total cpu time spent up to now is 955.69 secs total energy = -110.76835665 Ry Harris-Foulkes estimate = -110.76835666 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 30 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.185E-04 0.855E-05 total cpu time spent up to now is 985.12 secs total energy = -110.76835607 Ry Harris-Foulkes estimate = -110.76835665 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell iteration # 31 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 3.5 RESET ns to initial values (iter <= mixing_fixed_ns) negative rho (up, down): 0.185E-04 0.854E-05 total cpu time spent up to now is 1017.31 secs End of self-consistent calculation enter write_ns U( 1) = 3.1000 alpha( 1) = 0.0000 atom 1 Tr[ns(na)]= 6.0000000 atom 1 spin 1 atom 1 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 1 spin 2 atom 1 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 2 Tr[ns(na)]= 6.0000000 atom 2 spin 1 atom 2 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 2 spin 2 atom 2 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 nsum = 12.0000000 exit write_ns ------ SPIN UP ------------ k =-0.5000-0.5000-0.5000 ( 57016 PWs) bands (ev): -10.0760 -10.0740 -9.7015 -9.7015 -9.5993 -9.5988 -9.5653 -7.8718 -7.8718 -7.6834 -6.2804 -3.5958 -1.9534 -1.9534 0.0623 0.0624 0.3984 1.1291 ------ SPIN DOWN ---------- k =-0.5000-0.5000-0.5000 ( 57016 PWs) bands (ev): -5.6617 -4.2120 -4.2120 -3.8909 -3.3885 -3.3842 -2.8676 -2.8663 -2.4253 -2.1497 -2.1497 -1.5092 -1.2947 -1.2947 0.8395 0.8395 1.2374 1.3773 the Fermi energy is -3.4524 ev ! total energy = -110.76835644 Ry Harris-Foulkes estimate = -110.76835607 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -202.05900853 Ry hartree contribution = 110.92762605 Ry xc contribution = -52.54131955 Ry ewald contribution = 32.72206894 Ry Hubbard energy = 0.18227665 Ry smearing contrib. (-TS) = 0.00000000 Ry total magnetization = 8.00 Bohr mag/cell absolute magnetization = 8.37 Bohr mag/cell convergence has been achieved in 31 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.185E-04 0.854E-05 atom 1 type 1 force = 0.02076513 0.00000000 0.00000000 atom 2 type 1 force = -0.02076513 0.00000000 0.00000000 Total force = 0.029366 Total SCF correction = 0.000029 entering subroutine stress ... negative rho (up, down): 0.185E-04 0.854E-05 total stress (Ry/bohr**3) (kbar) P= 2009.64 0.01369711 0.00000000 0.00000000 2014.91 0.00 0.00 0.00000000 0.01364333 0.00000000 0.00 2007.00 0.00 0.00000000 0.00000000 0.01364333 0.00 0.00 2007.00 Writing output data file fe.save init_run : 17.82s CPU 18.29s WALL ( 1 calls) electrons : 972.07s CPU 998.95s WALL ( 1 calls) forces : 21.71s CPU 21.94s WALL ( 1 calls) stress : 74.52s CPU 76.48s WALL ( 1 calls) Called by init_run: wfcinit : 5.49s CPU 5.65s WALL ( 1 calls) potinit : 2.93s CPU 3.09s WALL ( 1 calls) Called by electrons: c_bands : 397.50s CPU 409.14s WALL ( 31 calls) sum_band : 246.60s CPU 250.62s WALL ( 31 calls) v_of_rho : 85.77s CPU 88.43s WALL ( 32 calls) newd : 226.99s CPU 228.45s WALL ( 32 calls) mix_rho : 20.42s CPU 20.79s WALL ( 31 calls) Called by c_bands: init_us_2 : 9.67s CPU 9.85s WALL ( 152 calls) cegterg : 381.24s CPU 390.16s WALL ( 62 calls) Called by *egterg: h_psi : 292.10s CPU 292.55s WALL ( 219 calls) s_psi : 25.75s CPU 25.80s WALL ( 241 calls) g_psi : 1.63s CPU 1.64s WALL ( 155 calls) cdiaghg : 0.19s CPU 0.20s WALL ( 217 calls) Called by h_psi: add_vuspsi : 21.46s CPU 21.47s WALL ( 219 calls) General routines calbec : 43.79s CPU 43.89s WALL ( 564 calls) cft3s : 258.88s CPU 259.64s WALL ( 7231 calls) davcio : 0.01s CPU 5.81s WALL ( 446 calls) Parallel routines PWSCF : 18m 6.46s CPU time, 18m36.32s WALL time This run was terminated on: 15:23:19 18Mar2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=
