[Wien] Converging full hybrid calculation
shamik chakrabarti
shamik15041981 at gmail.com
Thu Jan 20 19:08:47 CET 2022
:DIS are given as
DIS : CHARGE DISTANCE ( 0.1572817 for atom 6 spin 2)
0.0350296
:DIS : CHARGE DISTANCE ( 0.1670837 for atom 6 spin 2)
0.0363429
:DIS : CHARGE DISTANCE ( 0.1545864 for atom 6 spin 2)
0.0349665
:DIS : CHARGE DISTANCE ( 0.1373922 for atom 6 spin 2)
0.0319180
:DIS : CHARGE DISTANCE ( 0.1425325 for atom 6 spin 2)
0.0321289
:DIS : CHARGE DISTANCE ( 0.1485072 for atom 6 spin 2)
0.0335427
:DIS : CHARGE DISTANCE ( 0.1433955 for atom 6 spin 2)
0.0344125
:DIS : CHARGE DISTANCE ( 0.1407935 for atom 6 spin 2)
0.0320243
:DIS : CHARGE DISTANCE ( 0.1454478 for atom 6 spin 2)
0.0334518
:DIS : CHARGE DISTANCE ( 0.1319306 for atom 6 spin 2)
0.0313744
:CTO are given as, (no. 1 atom is Cr while no. 2 atom is Ti)
CTO001: CHARGE SPHERE 1 UP = 11.860038 DN = 9.567525 TOT =
21.427563
:CTO001: CHARGE SPHERE 1 UP = 11.859937 DN = 9.567462 TOT =
21.427399
:CTO001: CHARGE SPHERE 1 UP = 11.860541 DN = 9.566497 TOT =
21.427038
:CTO001: CHARGE SPHERE 1 UP = 11.859758 DN = 9.566336 TOT =
21.426093
:CTO001: CHARGE SPHERE 1 UP = 11.860790 DN = 9.565895 TOT =
21.426685
:CTO001: CHARGE SPHERE 1 UP = 11.862117 DN = 9.566049 TOT =
21.428166
:CTO001: CHARGE SPHERE 1 UP = 11.862900 DN = 9.565342 TOT =
21.428242
:CTO001: CHARGE SPHERE 1 UP = 11.862703 DN = 9.565181 TOT =
21.427884
:CTO001: CHARGE SPHERE 1 UP = 11.863477 DN = 9.564573 TOT =
21.428050
:CTO001: CHARGE SPHERE 1 UP = 11.863029 DN = 9.564003 TOT =
21.427032
:CTO002: CHARGE SPHERE 2 UP = 9.756607 DN = 9.427791 TOT =
19.184398
:CTO002: CHARGE SPHERE 2 UP = 9.755234 DN = 9.427344 TOT =
19.182578
:CTO002: CHARGE SPHERE 2 UP = 9.752719 DN = 9.430279 TOT =
19.182998
:CTO002: CHARGE SPHERE 2 UP = 9.752978 DN = 9.432136 TOT =
19.185114
:CTO002: CHARGE SPHERE 2 UP = 9.753789 DN = 9.432096 TOT =
19.185885
:CTO002: CHARGE SPHERE 2 UP = 9.753497 DN = 9.432193 TOT =
19.185690
:CTO002: CHARGE SPHERE 2 UP = 9.752188 DN = 9.432423 TOT =
19.184612
:CTO002: CHARGE SPHERE 2 UP = 9.752861 DN = 9.432110 TOT =
19.184971
:CTO002: CHARGE SPHERE 2 UP = 9.750602 DN = 9.433842 TOT =
19.184444
:CTO002: CHARGE SPHERE 2 UP = 9.750528 DN = 9.434130 TOT =
19.184658
:MMI are given as, (no. 1 atom is Cr while no. 2 atom is Ti)
MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29251
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29248
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29404
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29342
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29490
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29607
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29756
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29752
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29890
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29903
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32882
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32789
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32244
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32084
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32169
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32130
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31976
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32075
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31676
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31640
On Thu, 20 Jan 2022 at 23:29, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> 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
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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
>>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>> _______________________________________________
>> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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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>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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