[Wien] Structure optimization of Beta -Sn
Xavier Rocquefelte
xavier.rocquefelte at univ-rennes1.fr
Thu Jun 4 09:35:12 CEST 2020
I have to remove "s" as you did and rewrite the loop with the symmetry
operations.
It is a problem with the origin choice!
Regards
Xavier
Le 04/06/2020 à 09:33, Tran, Fabien a écrit :
>
> Dear Xavier,
>
> Your cif file can be converted to struct, but only if I remove "s" as
> suggested by Shamik. I tried with cif2struct from old and new versions
> of cWIEN2k. But, I still get the wrong structure at the end of
> init_lapw (4 equivalent atoms). If I understood correctly, you did not
> have these two problems with your cif file?
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr>
> *Sent:* Thursday, June 4, 2020 9:13 AM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> Dear Fabien
>
> This is strange... Perhaps a conversion problem. Yes I have used the
> following cif file and cif2struct works for me!
>
> Regards
>
> Xavier
>
>
>
> Le 04/06/2020 à 09:10, Tran, Fabien a écrit :
>>
>> Dear Xavier,
>>
>> I read your email from yesterday, but I thought that his struct
>> filewas correct, because I got the same struct file from this cif file:
>>
>> http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif&down=cif
>>
>> But you are right; if I visualize it, I can see that it is not
>> beta-Sn. Besides, I can not convert cif to struct other cif files
>> like the one that you sent. With cif2struct, I get "unknown space
>> group name: I41/amds" and no struct file is generated.
>>
>> Did cif2struct work for you?
>>
>>
>>
>> ------------------------------------------------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr>
>> *Sent:* Wednesday, June 3, 2020 11:54 PM
>> *To:* wien at zeus.theochem.tuwien.ac.at
>> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>>
>> 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> on behalf of
>>> shamik chakrabarti <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
>>> <mailto: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
>>> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
>>> shamik chakrabarti <shamik15041981 at gmail.com
>>> <mailto: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
>>> <mailto:Wien at zeus.theochem.tuwien.ac.at>
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>>> 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
>> --
>> ------------------------
>> Institut des Sciences Chimiques de Rennes (ISCR)
>> Univ Rennes - CNRS - UMR6226, France
>> https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
>> ------------------------
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
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>>
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> --
> ------------------------
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, France
> https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> ------------------------
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes France
> icamm2019.sciencesconf.org : Registration opening soon, see you there!
>
> _______________________________________________
> Wien mailing list
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--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there!
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