Dear Shamik
I will do as I do with my colleagues who are learning how to use WIEN2k ;)
Use the cif file I previously sent. If you directory is named Beta-Sn,
rename the cif file Beta-Sn.cif.
Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will
generate Beta-Sn.struct
Then initi
Dear Xavier Sir,
I have a request. Could you please send me the struct
file in case.struct format as an attached file to this mail.
with kind regards,
On Thu, 4 Jun 2020 at 11:43, shamik chakrabarti
wrote:
> Dear Xavier Sir,
>
>Please excuse me to
Dear Xavier Sir,
Please excuse me to resolve a confusion. I have not
sent any mail to anybody's personal mail & has sent the mail only to the
wien2k mailing list. Dr. Tran answers my query as he was the first one to
answer my query through a mail sent to the mailing list onl
Dear Xavier Sir,
Thank you so much for your suggestions. I will
strictly follow it.
with kind regards,
On Thu, 4 Jun 2020 at 03:39, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:
> Here is a cif file. You can see that Sn is on a Wyckoff position 4a, which
Here is a cif file. You can see that Sn is on a Wyckoff position 4a,
which means that you have 4 equivalent positions in the space group I
41/a m d.
In WIEN2k, it leads to a case.struct file having only 2 equivalent
positions, because only the positions in the primitive cell are shown in
the
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
A suggestion is to put in the struct file the PBE lattice constant?s from the
paper (after conversion in bohr), and then use option [5] of "x optimize". If
you do not see some minimum (use only PBE without vdW), then something else is
wrong in your files.
From:
Your struct file is wrong. It corresponds to HfO and not HfO2. This cif file
http://rruff.geo.arizona.edu/AMS/download.php?id=17372.cif&down=cif
?should be your structure. Use the command cif2struct to generate struct file.
From: Wien on behalf of Arvind Kumar
Dear SIr/Madam,
Thanks for valuable information. You are right, these lattice constants are
in Å. I again corrected my struct file. I am generating this from directly
putting the constant in the StructGen option of the Wien2K. I have only
doubt that in the formula of HfO2, there is one Hf and two O
I have used change in volume with a:b:c = constant as a
primary optimization. After optimization of volume I will move to c/a
variation with constant volume for tetragonal lattice
On Thu, 4 Jun 2020 at 01:08, Tran, Fabien wrote:
> Using a RKmax above 7 should not lead to completely wrong results
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 on behalf of shamik
chakrabarti
Sent: Wednesday, June 3, 2020 8:40 PM
To: A Mailing list f
Your structure file seems to be not correct!
You should have only one inequivalent position and the space group is I
41/a m d.
Here is the structure:
http://som.web.cmu.edu/structures/S018-beta-Sn.html
Le 03/06/2020 à 20:40, shamik chakrabarti a écrit :
Dear Dr. Tran,
I
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 rega
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
_
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.
I think Gavin has at least 99% of the problem -- the lattice parameters are
really, really wrong.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, Jun 3, 2020, 07:06
Are the lattice constants okay?
The webpage https://materialsproject.org/materials/mp-352/ has:
a = 5.142 Å, b = 5.195 Å, c = 5.326 Å (or a = 9.716976 bohr, b =
9.817131 bohr, c = 10.064685 bohr)
In your struct file below, I see:
a = 0.523454 bohr, b = 0.648176 bohr, c = 0.633059 bohr
Hi,
?What is the problem? Is the resulting struct file not the one you expected?
How did you generate the struct file (e.g., from cif file)?
From: Wien on behalf of Arvind Kumar
Sent: Wednesday, June 3, 2020 12:52 PM
To: wien@zeus.theochem.tuwien.ac.at
Subj
Dear Sir,
I am running the Wien2K19.1 version on my laptop. I am trying to generate
Monoclinic structure of HfO2 and La2NiMnO6 but facing problems to generate
the correct struct file.
Struct file for reference as: {(Space Group 14 (P21/c)]
HfO2-m
P LATTICE,NONEQUIV.ATOMS: 2 14_P21/c
MODE OF CA
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