[Wien] Structure optimization of Beta -Sn
Tran, Fabien
fabien.tran at tuwien.ac.at
Thu Jun 4 09:33:18 CEST 2020
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 file was 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><mailto:wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr><mailto:xavier.rocquefelte at univ-rennes1.fr>
Sent: Wednesday, June 3, 2020 11:54 PM
To: wien at zeus.theochem.tuwien.ac.at<mailto: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><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 8:40 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
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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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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
------------------------
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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