Dear Prof. Blaha & Tran, Following your advice I have done the followings; (1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged solution. (2) After convergence I have changed TEMP ino TETRA (without clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are as follows,
--- ENE ----------- :ENE : ********** TOTAL ENERGY IN Ry = -505.54688505 :ENE : ********** TOTAL ENERGY IN Ry = -505.54426530 :ENE : ********** TOTAL ENERGY IN Ry = -505.53129501 :ENE : ********** TOTAL ENERGY IN Ry = -505.53562517 :ENE : ********** TOTAL ENERGY IN Ry = -505.53523118 --- DIS ----------- :DIS : CHARGE DISTANCE ( 0.0791378 for atom 6 spin 2) 0.1295270 :DIS : CHARGE DISTANCE ( 0.0929466 for atom 6 spin 2) 0.1395017 :DIS : CHARGE DISTANCE ( 0.0952392 for atom 6 spin 2) 0.1425026 :DIS : CHARGE DISTANCE ( 0.0985462 for atom 6 spin 2) 0.1349318 :DIS : CHARGE DISTANCE ( 0.0985828 for atom 6 spin 2) 0.1188199 The simulation has completed 72 iterations with charge convergence & energy convergence as follows; CHARGE convergence: 0 0.01 .0885828 :ENERGY convergence: 0 0.0001 .0021650800000000 Do you think it is going in the proper direction & I should wait? with regards, On Mon, 13 Jun 2022 at 18:01, Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > Be careful and check if your calculations with PRATT 0.05 are really > converged and check :ENE AND :DIS > > With small PRATT mixing some pseudo-convergence can happen and in > general I'd recommend PRATT mixing only for nasty cases and a couple of > steps, before switching back to MSR1. > > > Am 13.06.2022 um 14:26 schrieb fabien.t...@vasp.at: > > In general, the total energies that are compared need to be obtained > > with the same setting. So, all the total energies have to be obtained > > with either TETRA or TEMP. > > > > You can try to restart with TETRA the calculation that you converged > > with TEMP (clean_lapw should not be executed after the TEMP > > calculation in order to have the case.vector for restarting with > > TETRA). Maybe the TETRA calculation will this time converge. > > > > Otherwise, you would need to run the other calculations also with TEMP. > > > > On 12.06.2022 10:14, shamik chakrabarti 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 > >> <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 > >> _______________________________________________ > >> 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 > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > 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
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