On Fri, Nov 2, 2012 at 3:09 PM, florence liu <florenceliu86 at gmail.com>wrote:
> Dear Davide, Dear Bramha, > > thankyou for your answers. > i am only optimizing atomic positions of a Pt surface with vdw-DF > funtionals,.... so nothing too special, i guess. > > as you suggested, here is the complete input file: > > > &control > prefix='Ptsurface47', > pseudo_dir= '(...)', > outdir = '(...)', > calculation='scf', > As per your problem you want to optimize, so set 'relax' or 'vc-relax' in calculation field. > forc_conv_thr=0.000389, > tefield=.TRUE., > dipfield=.TRUE., > / > &system > ibrav= 0, nat= 16, ntyp= 1, > ecutwfc = 47, occupations='smearing', smearing='gaussian', > degauss= 0.00367487 > it seems very low value to me. set it as a 0.02 or 0.01. and apply what i am already said before. > edir=3, > emaxpos=0.6, > eopreg=0.1, > input_dft='sla+pw+rpb+vdw1' > / > &electrons > electron_maxstep=100, > conv_thr=7.35D-8, > scf_must_converge=.false. > / > &ions > / > &cell > / > CELL_PARAMETERS (angstrom) > 5.7210401300000000 0.0000000000000000 0.0000000000000000 > 2.8605200700000000 4.9545660900000000 0.0000000000000000 > 0.0000000000000000 0.0000000000000000 22.9590000000000000 > ATOMIC_SPECIES > Pt 196.966 Pt.revPBE-n-kjpaw.UPF > ATOMIC_POSITIONS (crystal) > Pt 0.0000000000000000 0.0000000000000000 0.3051881400000000 1 1 1 > Pt 0.5000000000000000 0.0000000000000000 0.3051881400000000 1 1 1 > Pt 0.0000000000000000 0.5000000000000000 0.3051881400000000 1 1 1 > Pt 0.5000000000000000 0.5000000000000000 0.3051881400000000 1 1 1 > Pt 0.3333333333333333 0.3333333333333333 0.2034587900000000 1 1 1 > Pt 0.8333333333333333 0.3333333333333333 0.2034587900000000 1 1 1 > Pt 0.3333333333333333 0.8333333333333333 0.2034587900000000 1 1 1 > Pt 0.8333333333333333 0.8333333333333333 0.2034587900000000 1 1 1 > Pt 0.1666666666666666 0.1666666666666666 0.1017293800000000 0 0 0 > Pt 0.6666666666666666 0.1666666666666666 0.1017293800000000 0 0 0 > Pt 0.1666666666666666 0.6666666666666666 0.1017293800000000 0 0 0 > Pt 0.6666666666666666 0.6666666666666666 0.1017293800000000 0 0 0 > Pt 0.0000000000000000 0.0000000000000000 0.0000000000000000 0 0 0 > Pt 0.5000000000000000 0.0000000000000000 0.0000000000000000 0 0 0 > Pt 0.0000000000000000 0.5000000000000000 0.0000000000000000 0 0 0 > Pt 0.5000000000000000 0.5000000000000000 0.0000000000000000 0 0 0 > > K_POINTS (automatic) > 5 5 1 0 0 0 > > > > > 2012/11/2 Davide Ceresoli <davide.ceresoli at istm.cnr.it> > >> Dear Florence, >> which kind of relaxation are you performing? ions, cell, ions+cell? >> are you using hybrid functionals? the logic of PW/src/electrons.f90 is >> quite complicated and there are several points in which one can check >> if (last_step .and. .not. scf_must_converge). If you send me a fragment >> of the output, I can have a look. >> >> Best wishes, >> Davide >> >> >> On 11/02/2012 08:06 AM, florence liu wrote: >> > Dear all, >> > i am trying to do some optimizations with PWSCF v.5.0 and I have the >> following >> > problem. >> > I want to let a optimization to continue, even if the scf has not fully >> > converged. As I have under stood the QE documentation, one need to set >> the tag >> > scf_must converge, as i have done in my input file: >> > (...) >> > &electrons >> > electron_maxstep=100, >> > conv_thr=7.35D-8, >> > scf_must_converge=.false. >> > / >> > (...) >> > however, the optimization calcualtion still terminated with the message: >> > "convergence NOT achieved after 100 iterations: stopping" after one scf >> cycle, >> > in whihch the convergence critereriva have not been reached. >> > Can anybody tell me, whether I am missing some settings to let the >> optimization >> > not terminate, when a scf cycle has not converged? or does anybody see >> which >> > mistake i have done? >> > best wishes, >> > florence >> > TU Munich >> > >> >> -- >> +--------------------------------------------------------------+ >> Davide Ceresoli >> CNR Institute of Molecular Science and Technology (CNR-ISTM) >> c/o University of Milan, via Golgi 19, 20133 Milan, Italy >> Email: davide.ceresoli at istm.cnr.it >> Phone: +39-02-50314276, +39-347-1001570 (mobile) >> Skype: dceresoli >> +--------------------------------------------------------------+ >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121102/c4cb27ed/attachment-0001.html
