Dear friend, It might be a bug for QE 4.0.3. I recalculated it in QE 4.1.2. The convergence is much better. thank you for reading best vega On 1/7/2010 13:26, mohnish pandey wrote: > Dear Vega, > Try reducing "trust_radius_min". I faced the same > problem once and I did the same thing and it worked. Normally this > happens near the convergence... > HAPPY COMPUTING, > MOHNISH, > > On Wed, Jan 6, 2010 at 9:11 AM, vega lew <quantumdft at gmail.com > <mailto:quantumdft at gmail.com>> wrote: > > Dear all, > I used to calculate the structure and the energy of Pt dimers > (two Pt atoms) in a large supercell. I have tested various > structure in triplet, which is most stable state for single Pt atom. > But the code report errors after a few bfgs steps like this: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from bfgs : error # 1 > bfgs history already reset at previous step > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > I wondering how to deal with this situation. > my input files is shown as follows, > &CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > outdir = '/tmp/' , > wfcdir = '/tmp/' , > pseudo_dir = '/home/vega/espresso/pseudo/' , > disk_io = 'none' , > nstep = 1000 , > / > &SYSTEM > ibrav = 8, > celldm(1) =24.8624, > celldm(2) = 0.8520, > celldm(3) = 1.6964, > nat = 2, > ntyp = 1, > nosym = .true. , > ecutwfc = 30, > ecutrho = 300, > occupations = 'smearing', > degauss = 0.007, > nspin = 2, > multiplicity = 3, > / > &ELECTRONS > mixing_mode ='local-TF', > mixing_beta = 0.4, > > / > &IONS > ion_dynamics = 'bfgs' , > / > ATOMIC_SPECIES > Pt 195.08 Pt.pw91-n-van.UPF > ATOMIC_POSITIONS crystal > Pt 0.540794031 0.322983976 0.495002098 > Pt 0.500777594 0.548429786 0.493029885 > K_POINTS gamma > the input parameters might not very suitable for the calculation > of Pt dimers itself. But the parameters should be consistent with > the previous calculation, which is composed of two Pt atoms on > certain surface slab model. > So could any one give me some suggestions? > Thank you for reading > vega > > -- > > ================================================================================== > Vega Lew ( weijia liu) > Graduate student > State Key Laboratory of Materials-oriented Chemical Engineering > College of Chemistry and Chemical Engineering > Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > > ****************************************************************************************************************** > Email: vegalew at gmail.com <mailto:vegalew at gmail.com> > Office: Room A705, Technical Innovation Building, Xinmofan Road > 5#, Nanjing, Jiangsu, China > > ****************************************************************************************************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Mohnish Pandey > Y6927262,4th Year dual degree student, > Department of Chemical Engineering, > IIT KANPUR > 09235721300 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
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