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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Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
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