[Wien] Query regarding clean_lapw
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jun 15 10:55:07 CEST 2022
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.blaha at 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.tran at 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
> >> <shamik15041981 at 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.tran at 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
> >>>>> _______________________________________________
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> >>> --
> >>>
> >>> 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 at zeus.theochem.tuwien.ac.at
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> >> SEARCH the MAILING-LIST at:
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> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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