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 <shamik15041...@gmail.com> 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, <fabien.t...@vasp.at> 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 >> > Wien@zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > SEARCH the MAILING-LIST at: >> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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
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