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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr>
*Sent:* Thursday, June 4, 2020 9:13 AM
*To:* wien@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr>
*Sent:* Wednesday, June 3, 2020 11:54 PM
*To:* wien@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
shamik chakrabarti <shamik15041...@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.t...@tuwien.ac.at
<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti <shamik15041...@gmail.com
<mailto:shamik15041...@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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------------------------
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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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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------------------------
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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icamm2019.sciencesconf.org : Registration opening soon, see you there!
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