[Wien] Structure optimization of Beta -Sn
shamik chakrabarti
shamik15041981 at gmail.com
Thu Jun 4 08:13:27 CEST 2020
Dear Xavier Sir,
Please excuse me to resolve a confusion. I have not
sent any mail to anybody's personal mail & has sent the mail only to the
wien2k mailing list. Dr. Tran answers my query as he was the first one to
answer my query through a mail sent to the mailing list only.
with regards,
On Thu, 4 Jun 2020 at 11:15, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> Dear Xavier Sir,
>
> Thank you so much for your suggestions. I will
> strictly follow it.
>
> with kind regards,
>
> On Thu, 4 Jun 2020 at 03:39, Xavier Rocquefelte <
> xavier.rocquefelte at univ-rennes1.fr> wrote:
>
>> Here is a cif file. You can see that Sn is on a Wyckoff position 4a,
>> which means that you have 4 equivalent positions in the space group I 41/a
>> m d.
>>
>> In WIEN2k, it leads to a case.struct file having only 2 equivalent
>> positions, because only the positions in the primitive cell are shown in
>> the case.struct file and here the cell is body-centered (I).
>>
>>
>> The fact that you have 4 equivalent position in the case.struct file you
>> sent to the list is clearly an indication that the structure is not
>> correct.
>>
>> In addition, when starting a calculation you should first check the bond
>> distances from the litterature, which is about 3.02 angtström for Sn-Sn.
>> More precisely one tin is surrounded by 4 tin atoms with the same Sn-Sn
>> distance.
>>
>>
>> In the structure you sent to the list the Sn-Sn distances were 2.2
>> angström!!! It is too small for such an element. It is why the geometry
>> optimization goes wrong. Thus, the first thing to due before doing
>> "run_lapw" is to check your data. To do so, you must check carefully:
>>
>>
>> - case.outputnn --> bond distances and coordination
>>
>> - case.outputs --> point group for each inequivalent atoms
>>
>> ...
>>
>>
>> Regards
>>
>> Xavier
>>
>>
>>
>>
>>
>>
>> Le 03/06/2020 à 23:54, Xavier Rocquefelte a écrit :
>>
>> Dear Fabien,
>>
>> I explained to Shamik that the structure he was using was not correct.
>>
>> I also sent cif and struct file.
>>
>> See below a proper case.struct file.
>>
>> Shamik could you please send email only to the wienlist to avoid multiple
>> answers from the list and many people trying to help you without having all
>> the details?
>>
>>
>> blebleble
>> B LATTICE,NONEQUIV.ATOMS: 1 141 I41/amd
>> MODE OF CALC=RELA unit=bohr
>> 11.019938 11.019938 6.011975 90.000000 90.000000 90.000000
>> ATOM 1: X=0.50000000 Y=0.25000000 Z=0.12500000
>> MULT= 2 ISPLIT=-2
>> 1: X=0.00000000 Y=0.25000000 Z=0.37500000
>> Sn1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 16 NUMBER OF SYMMETRY OPERATIONS
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 1
>> -1 0 0 0.50000000
>> 0-1 0 0.00000000
>> 0 0 1 0.50000000
>> 2
>> 0-1 0 0.25000000
>> 1 0 0 0.75000000
>> 0 0 1 0.25000000
>> 3
>> 0 1 0 0.25000000
>> -1 0 0 0.25000000
>> 0 0 1 0.75000000
>> 4
>> -1 0 0 0.50000000
>> 0 1 0 0.00000000
>> 0 0-1 0.50000000
>> 5
>> 1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0-1 0.00000000
>> 6
>> 0 1 0 0.25000000
>> 1 0 0 0.75000000
>> 0 0-1 0.25000000
>> 7
>> 0-1 0 0.25000000
>> -1 0 0 0.25000000
>> 0 0-1 0.75000000
>> 8
>> -1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0-1 0.00000000
>> 9
>> 1 0 0 0.50000000
>> 0 1 0 0.00000000
>> 0 0-1 0.50000000
>> 10
>> 0 1 0 0.75000000
>> -1 0 0 0.25000000
>> 0 0-1 0.75000000
>> 11
>> 0-1 0 0.75000000
>> 1 0 0 0.75000000
>> 0 0-1 0.25000000
>> 12
>> 1 0 0 0.50000000
>> 0-1 0 0.00000000
>> 0 0 1 0.50000000
>> 13
>> -1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 14
>> 0-1 0 0.75000000
>> -1 0 0 0.25000000
>> 0 0 1 0.75000000
>> 15
>> 0 1 0 0.75000000
>> 1 0 0 0.75000000
>> 0 0 1 0.25000000
>> 16
>>
>>
>>
>>
>>
>> Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>>
>> Using a RKmax above 7 should not lead to completely wrong results.
>> One important point is how the lattice constants a and c were varied. In a
>> meaningful way?
>>
>>
>> ------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at>
>> <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik
>> chakrabarti <shamik15041981 at gmail.com> <shamik15041981 at gmail.com>
>> *Sent:* Wednesday, June 3, 2020 8:40 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>>
>> Dear Dr. Tran,
>>
>> I have used both plain GGA & nlvdw independently & in
>> both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
>> GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am
>> currently going through the literature you have sent..
>>
>> with regards,
>>
>> On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <fabien.tran at tuwien.ac.at>
>> wrote:
>>
>>> At first sight you struct file seems ok, but this is difficult to help
>>> you without more details. For instance: Which functional have you used? Are
>>> you keeping the c/a ratio fixed? Have you looked into the literature:
>>>
>>> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>>>
>>>
>>> ------------------------------
>>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>>> shamik chakrabarti <shamik15041981 at gmail.com>
>>> *Sent:* Wednesday, June 3, 2020 8:06 PM
>>> *To:* A Mailing list for WIEN2k users
>>> *Subject:* [Wien] Structure optimization of Beta -Sn
>>>
>>> Dear wien2k users,
>>>
>>> I am trying to optimize the structure
>>> of Beta - Sn. However, even after 20% increment of the volume there is no
>>> sign of energy minima. I am attaching the struct file herewith this mail
>>> for your consideration.
>>>
>>> Looking forward to hearing from you.
>>>
>>> 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
>>>
>>
>>
>> --
>> 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
>>
>> --
>> ------------------------
>> Institut des Sciences Chimiques de Rennes (ISCR)
>> Univ Rennes - CNRS - UMR6226, Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
>> ------------------------
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration opening soon, see you there!
>>
>>
>> _______________________________________________
>> 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
>>
>> --
>> ------------------------
>> Institut des Sciences Chimiques de Rennes (ISCR)
>> Univ Rennes - CNRS - UMR6226, Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
>> ------------------------
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration opening soon, see you there!
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 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
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