Well, conv_thr is the convergence criterion for electronic self-consistency and seemingly my problem is with dynamics convergence. In fact the calculation achieves self-consistency in every dynamics step, so setting conv_thr = 8 shouldn't change anything. As I pointed out in my first mail, my problem is that all convergence criteria are satisfied but calculation doesn't stop.
Regards, Pablo On Wed, Sep 2, 2009 at 10:26 AM, ???<yccheng.nju at gmail.com> wrote: > In my opinion, the stricter the criterion, the more ecut and more K points > sampling. > > 2009/9/2 Huiqun Zhou <hqzhou at nju.edu.cn> >> >> Pablo, >> >> Usually, setting conv_thr = 1d-8 is sufficient, please make sure if you >> need such strict convergence criterion. >> >> >> Huiqun Zhou >> @Earth Sciences, Nanjing University, China >> >> >> ----- Original Message ----- >> From: "Pablo Aguado" <paguado at gmail.com> >> To: <pw_forum at pwscf.org> >> Sent: Tuesday, September 01, 2009 6:38 PM >> Subject: [Pw_forum] Relaxation doesn't converge >> >> >> > Dear all, >> > >> > I'm doing some tests on the structural optimization with pw. I'm >> > currently testing with the tetragonal structure of PbTiO3, using the >> > following input: >> > >> > &control >> > calculation = 'vc-relax' >> > restart_mode = 'restart' >> > pseudo_dir = '/****/espresso-4.1/pseudo/' >> > outdir = '/***/tmp' >> > forc_conv_thr = 1d-3 >> > nstep = 50 >> > / >> > &system >> > ibrav=6 >> > celldm(1)=7.3699 >> > celldm(3)=1.04 >> > nat=5 >> > ntyp=3 >> > nbnd=28 >> > ecutwfc=30.0 >> > occupations = 'fixed' >> > / >> > &electrons >> > conv_thr = 1d-12, >> > mixing_beta=0.4, >> > / >> > &ions >> > ion_dynamics = 'bfgs' >> > bfgs_ndim = 5 >> > / >> > &cell >> > cell_dynamics = 'damp-pr' >> > press_conv_thr = 1.0d0 >> > cell_dofree = 'z' >> > / >> > ATOMIC_SPECIES >> > Pb 207.2 Pb.pz-d-van.UPF >> > Ti 47.867 Ti.pz-sp-van_ak.UPF >> > O 15.9994 O.pz-van_ak.UPF >> > ATOMIC_POSITIONS crystal >> > Pb 0.000 0.000 0.040 0 0 1 >> > Ti 0.500 0.500 0.520 0 0 1 >> > O 0.000 0.500 0.500 0 0 1 >> > O 0.500 0.500 0.000 0 0 1 >> > O 0.500 0.000 0.500 0 0 1 >> > K_POINTS automatic >> > 6 6 6 1 1 1 >> > >> > The relaxation is taking forever so I've checked the output and I've >> > found several steps where everything seems to be converged (notice I'm >> > only relaxing out-of-plane lattice vector) but the code keeps running. >> > An example: >> > >> > - Energy difference = 4e-7 >> > - Forces acting on atoms (Ry/au): >> > >> > atom 1 type 1 force = 0.00000000 0.00000000 >> > 0.00085679 >> > atom 2 type 2 force = 0.00000000 0.00000000 >> > -0.00001779 >> > atom 3 type 3 force = 0.00000000 0.00000000 >> > -0.00024617 >> > atom 4 type 3 force = 0.00000000 0.00000000 >> > -0.00034665 >> > atom 5 type 3 force = 0.00000000 0.00000000 >> > -0.00024617 >> > >> > Total force = 0.000988 Total SCF correction = 0.000002 >> > >> > total stress (Ry/bohr**3) (kbar) >> > P= -0.84 >> > -0.00001150 0.00000000 0.00000000 -1.69 0.00 0.00 >> > 0.00000000 -0.00001150 0.00000000 0.00 -1.69 0.00 >> > 0.00000000 0.00000000 0.00000591 0.00 0.00 0.87 >> > >> > Any idea of what's going on? >> > >> > Thank you very much >> > >> > Pablo >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Y. C. Cheng > Department of Physics > Nanjing University > Nanjing 210093 > P. R. China > Tel: 86-25-83592907 > Email: yccheng.nju at gmail.com > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ----------------------------------------------------------- Pablo Aguado Puente paguado at gmail.com ------------------------------------------------------------
