[Wien] Converging full hybrid calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Jan 20 18:59:09 CET 2022
Your :ENE is also not well converged yet ! You need a couple of more
iterations.
What does :DIS, :CTOxxx, ....
What does :MMIxxx ? Is the moment of the magnetic atom stable ?
Am 20.01.2022 um 18:39 schrieb shamik chakrabarti:
> Dear Prof. Blaha,
>
> All the other quantities viz.,:ENE :MMT :MMI, :FER
> are converged and STABLE. I am giving the ENE for 10 iterations as below;
> --- ENE -----------
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99630350
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99686938
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99712339
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99644882
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99557726
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99714246
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99665505
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99546379
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99403157
> :ENE : ********** TOTAL ENERGY IN Ry = -35538.99433472
>
> Do you think a larger TEMP parameter may help?
>
> with regards,
>
> On Thu, 20 Jan 2022 at 22:33, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
>
> Nobody can help you for this specific case without running it
> themself, and all "general guidlines" were given.
>
> There are always some cases, where it could be difficult to reach
> better convergence.
>
> Eventually a better k-mesh or larger TEMP parameter can help.
>
> Are other quantities converged and STABLE (:ENE :MMT :MMI, :FER ?)
>
> Am 20.01.2022 um 12:13 schrieb shamik chakrabarti:
>> Dear Prof. Tran,
>>
>> With alpha=0.05 we are getting maximum
>> convergence up to 0.01, however, if I switch alpha=0.25 we are
>> again getting back to the cc of 0.1. My query is, should we
>> consider that a maximum charge convergence of 0.1 to 0.01 is
>> actually achievable with full hybrid? we are getting
>> electrochemical voltage well-matched with the experient with cc
>> 0.1 to 0.01. However, whether DOS will be reliable?
>>
>> Looking forward to your advice.
>>
>> with regards,
>>
>>
>> On Tue, 18 Jan 2022 at 11:20, shamik chakrabarti
>> <shamik15041981 at gmail.com> wrote:
>>
>> Dear Prof. Tran,
>>
>> I have started the simulation by following
>> your advice.
>>
>> with regards,
>>
>> On Tue, 18 Jan 2022 at 02:06, Tran, Fabien
>> <fabien.tran at tuwien.ac.at> wrote:
>>
>> Actually, it is better to start the calculation with
>> alpha=0.05 just after a PBE calculation:
>> 1) PBE calculation
>> 2) save_lapw PBE
>> 3) init_hf_lapw (choose alpha=0.05 in case.inhf)
>> 4) run_lapw -hf ...
>>
>> ________________________________________
>> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on
>> behalf of shamik chakrabarti <shamik15041981 at gmail.com>
>> Sent: Monday, January 17, 2022 12:36 PM
>> To: A Mailing list for WIEN2k users
>> Subject: [Wien] Converging full hybrid calculation
>>
>> Dear All,
>> For converging full hybrid calculation I have
>> done the following;
>>
>> (1) Initially the simulation was running with alpha=0.25.
>> As this parameter is not leading to the convergence, I
>> have stopped it.
>> (2) I have executed clean_lapw to remove case.vectorhf
>> from earlier calculation
>> (3) Set alpha=0.05 & started the simulation
>>
>> Although I have reached the energy convergence criteria
>> 0.0001, the charge convergence is oscillating around
>> 0.01. Should I decrease alpha, even more, to get the
>> charge convergence & eventually get back to alpha=0.25 at
>> the end after getting the required convergence?
>>
>> with regards,
>> [https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]
>>
>>
>> --
>> 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
>>
>>
>>
>> --
>> 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
>
> --
> -----------------------------------------------------------------------
> 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
> -------------------------------------------------------------------------
>
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> SEARCH the MAILING-LIST at:
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>
>
>
> --
> 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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--
-----------------------------------------------------------------------
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
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