Sorry, it should be TEMP instead of TETRA in the study after lithiation while keeping TETRA in the study before lithiation (with HSE06 for both the cases with alpha=0.25)
On Sun, 12 Jun 2022 at 13:44, shamik chakrabarti <[email protected]> wrote: > Dear Prof. Tran, > > I have obtained convergence by introducing the > following parameters; alpha=0.25, mixing scheme = PRATT, mixing > parameter=0.05, TETRA instead of TEMP in case.in2. > Now, I want to compare the energy before lithiation & after lithiation. I > have obtained the energy before lithiation using the parameter, alpha > =0.25, mixing scheme = Msr1, mixing parameter=0.2, TEMP in case.in2 > > Do you think that these two scenarios are comparable? or I may need to > invoke the same parameters in the system before lithiation? > > with regards, > > On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti <[email protected]> > wrote: > >> Dear Prof. Tran, >> >> Yes the system is a metal. Do you think using PRATT >> will be reasonable as Prof. Blaha once said that he would not play with the >> PRATT mixing? >> >> with regards, >> >> On Sat, 11 Jun 2022 at 00:40, <[email protected]> wrote: >> >>> If the calculation really did not seem to converge (:ENE was oscillating >>> or :DIS was staying at some high value for ever) then yes it may be >>> better to delete the case.vector files with clean_lapw and regenerate >>> case.clmsum in some way (with dstart or with some functional, PBE or >>> PBE+U). >>> >>> I can not remember the details of your system and convergence problems >>> (was it a metal?), but this has already happened that I could converge >>> only by using PRATT with a very small mixing factor (0.05) in case.inm. >>> Using TEMP instead of TETRA in case.in2 may be worth to try. >>> >>> On 09.06.2022 10:15, shamik chakrabarti wrote: >>> > Dear Wien2k users & Prof. Tran, >>> > >>> > As I am not getting convergence >>> > with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using >>> > your earlier advice. My query is: >>> > whenever I need to change Alpha, should I need to do clean_lapw every >>> > time? >>> > >>> > Looking forward to your advice in this regard. >>> > >>> > with regards, >>> > >>> > -- >>> > >>> > Dr. Shamik Chakrabarti >>> > Research Fellow >>> > Department of Physics >>> > Indian Institute of Technology Patna >>> > Bihta-801103 >>> > Patna >>> > Bihar, India >>> > _______________________________________________ >>> > 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 >>> _______________________________________________ >>> 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. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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