[Wien] Query regarding clean_lapw
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jun 15 11:09:05 CEST 2022
ENE and :DIS of the 72 iterations
Analysis of parameter:
:ENE :DIS
in GN_Li_TEMP_TETRA.scf (showing last 1 / 1 lines)
--- ENE -----------
:ENE : ********** TOTAL ENERGY IN Ry = -505.54045526
--- DIS -----------
:DIS : CHARGE DISTANCE ( 0.0999309 for atom 6 spin 2) 0.1108338
regards,
On Wed, 15 Jun 2022 at 14:36, <fabien.tran at vasp.at> wrote:
> Can you show :ENE and :DIS of the 72 iterations.
>
> On 15.06.2022 10:55, shamik chakrabarti wrote:
> > 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
> >>>>>>> _______________________________________________
> >>>>>>> Wien mailing list
> >>>>>>> Wien at 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 at 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 at 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 at 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.blaha at tuwien.ac.at
> >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
> >>
> > -------------------------------------------------------------------------
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at 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
> > _______________________________________________
> > Wien mailing list
> > Wien at 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 at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220615/a404ef32/attachment-0001.htm>
More information about the Wien
mailing list