[Wien] Structure optimization of Beta -Sn

Thu Jun 4 09:10:07 CEST 2020

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> 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><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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