[Wien] Structure optimization of Beta -Sn
shamik chakrabarti
shamik15041981 at gmail.com
Thu Jun 4 08:45:23 CEST 2020
Dear Xavier Sir,
I have a request. Could you please send me the struct
file in case.struct format as an attached file to this mail.
with kind regards,
On Thu, 4 Jun 2020 at 11:43, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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
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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
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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