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
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.
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=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
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
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
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
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
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
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
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