Just to clarify that it took normally around 80 iterations with MSR1a and not with single point total energy calculation with MSR1. It converges normally if I use experimental structure or structures generated by Optimizer with option 1, 3 and 4. In all these calculations I used MSR1a for relaxation of internal parameters. Problem arises when I use the optimized lattice parameters and vol and try to relax experimental internal parameters.
On 16 December 2014 at 14:08, Laurence Marks <[email protected]> wrote: > > It is hard to say exactly without repeating the calculation why it is a > little slow. If it takes 80 cycles for a point calculation with MSR1, 300 > in MSR1a is not a lot. > > Often TEMPS converges better than TETRA as it broadens the electronic > phase changes to second order so the problem is more analytic. I normally > use 0.0018 room temperature). > > ___________________________ > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > Thanks for your response. Even if I do a simple scf calculation with > MSR1, the charge does not converge with -cc 0.001 for about 200 iterations. > Anyway I lower the -cc tolerance and give it a try. > Meanwhile any other idea/suggestion/comment or problem that has been > spotted...... > Some of my input files are attached, if they could help. > > On 16 December 2014 at 12:35, Lyudmila Dobysheva <[email protected]> wrote: > >> On 16.12.2014 08:56, Shafqat Hussain Shah wrote: >> >>> the atomic positions of the system using MSR1a, it is, unexpectedly, >>> very slow (around 300 iterations) in charge convergence. >>> runsp_lapw -p -i 999 -ec 0.0001 -cc 0.001 -fc 0.50 >>> all >>> the calculations with experimental parameters and Optimizer generated >>> structures for option 1, 3 and 4 converge nicely (around 80 iterations >>> with the above mentioned command). >>> >> >> As far as I remember a standard procedure for MSR1a should start from a >> partly converged solution, that is, first, without MSR1a: >> run_lapw -p -cc 0.1 -ec 0.25 -fc 20 -i 60 >> save (to clean the directory) >> then change the case.inm to MSR1a >> and run_lapw with good criteria for convergence -cc 0.0015 >> >> I see that in the first iteration you have >> :DIS= ( 1.5480230 for atom 3 spin 2) 2.9889210 >> that is rather large. The calculated forces are not correct yet, your >> system goes far from reality. Maybe for experimental lattice you had >> started from a converged solution, so forces had been correct in the first >> iteration already, and finding the equilibrium was short. >> >> Best regards >> Lyudmila Dobysheva >> ------------------------------------------------------------------ >> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >> 426001 Izhevsk, ul.Kirova 132 >> RUSSIA >> ------------------------------------------------------------------ >> Tel.:7(3412) 218988(office), 722529(Fax) >> E-mail: [email protected], [email protected] (office) >> [email protected] (home) >> Skype: lyuka17 (home), lyuka18 (office) >> http://fti.udm.ru/content/view/25/103/lang,english/ >> ------------------------------------------------------------------ >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> [email protected]/index.html >> > > > -- > Dr. Shafqat Hussain Shah > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > -- Dr. Shafqat Hussain Shah
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