[Wien] Structure optimization of Beta -Sn
Xavier Rocquefelte
xavier.rocquefelte at univ-rennes1.fr
Thu Jun 4 09:13:11 CEST 2020
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>
>> 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 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
> ------------------------
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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
------------------------
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June 26-July 3 2019, Rennes France
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#(C) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_106072-ICSD
_database_code_ICSD 106072
_audit_creation_date 2004-10-01
_audit_update_record 2017-08-01
_chemical_name_common Tin
_chemical_formula_structural Sn
_chemical_formula_sum Sn1
_chemical_name_structure_type Sn(tI4)
_exptl_crystal_density_diffrn 7.29
_diffrn_ambient_temperature 296.
_citation_title
;
X-ray investigation of thermal expansion and atomic thermal vibrations of tin,
indium, and their alloys
;
loop_
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primary 'Physica Status Solidi B: Basic Solid State Physics' 1981 107 245 253
PSSBBD
loop_
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primary 'Wolcyrz, M.'
primary 'Kubiak, R.'
primary 'Maciejewski, S.'
_cell_length_a 5.8308(2)
_cell_length_b 5.8308(2)
_cell_length_c 3.1810(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 108.15
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'I 41/a m d S'
_space_group_IT_number 141
loop_
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1 'y, -x+1/2, z+1/4'
2 '-y, x+1/2, z+1/4'
3 'y, -x, -z'
4 '-y, x, -z'
5 '-y, -x+1/2, z+1/4'
6 'y, x+1/2, z+1/4'
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8 'y, x, -z'
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10 '-x, y+1/2, -z+1/4'
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19 'y+1/2, -x+1/2, -z+1/2'
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24 'y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y, -z+3/4'
26 '-x+1/2, y, -z+3/4'
27 'x+1/2, -y+1/2, z+1/2'
28 '-x+1/2, y+1/2, z+1/2'
29 '-x+1/2, -y, -z+3/4'
30 'x+1/2, y, -z+3/4'
31 '-x+1/2, -y+1/2, z+1/2'
32 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
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Sn0+ 0
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Sn1 Sn0+ 4 a 0 0 0 . 1.
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_atom_site_aniso_U_11
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_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 Sn0+ 0.0200(2) 0.0200(2) 0.0241(2) 0. 0. 0.
#End of TTdata_106072-ICSD
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