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.
Bes
Dear Xacier Sir,
Thank you for your precious time to solve my problem.
The problem I was having, is that after doing cif2struct I am
always getting the struct file attached herewith. Please advise me the
needful.
with regards,
On Thu, 4 Jun 2020 at 12:28, Xavier Rocquefelte <
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, be
Dear Dr. Tran,
You have to remove the "s" from "I41/amds" & then
you will get the struct. However, the struct file is always giving 4
equivalent atoms/unit cell.
with regards,
On Thu, 4 Jun 2020 at 12:40, Tran, Fabien wrote:
> Dear Xavier,
>
> I read your email from yeste
hii Shamik,
open the cif file in VESTA and then export it again as a cif file. This new
cif file should work.
Regards
Bhamu
On Thu, Jun 4, 2020 at 12:43 PM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:
> Dear Fabien
>
> This is strange... Perhaps a conversion problem. Yes I ha
Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)
Here is the file I previously sent with modification by hand ... the cif
format was not totally supported by cif2struct.
Regards
Xavier
) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.
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
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 Sha
With your modified cif file, I obtain at the end of init_lapw a struct file
which has two atoms per cell. Since there is no atoms at the corners, it is
visually not 100% clear that it is the correct beta-Sn, but I guess it is (?).
I am wondering where the problem with original cif file comes fro
Dear Xavier Sir,
With the modified cif file & origin choice one, I get the
structure as attached herewith this mail. Kindly let me know if it is the
structure you are asking for. I am using wien2k 19.1.
with regards
On Thu, 4 Jun 2020 at 13:30, Tran, Fabien wrote:
> With your
This last input file leads to a correct structure.
Best regards
Xavier
Le 04/06/2020 à 11:11, shamik chakrabarti a écrit :
Dear Xavier Sir,
With the modified cif file & origin choice one, I
get the structure as attached herewith this mail. Kindly let me know
if it is the s
Dear Xavier Sir,
Thank you so much for your time & suggestions.
with regards,
On Thu, 4 Jun 2020 at 14:55, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:
> This last input file leads to a correct structure.
>
> Best regards
>
> Xavier
> Le 04/06/2020 à 1
Dear Wien2k users,
I am trying to add a U = 1.75 eV = 0.1287
Ry to the s orbital of Sn atom. I have modified case.inorb as below;
1 1 0 nmod, natorb, ipr
PRATT 1.0BROYD/PRATT, mixing
1 1 0 iat
Slides 29-30:
http://www.wien2k.at/events/ws2019/Tran_xc.pdf
From: Wien on behalf of shamik
chakrabarti
Sent: Thursday, June 4, 2020 6:17 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Adding U value to s orbital
Dear Wien2k users,
Dear Tran,
Somehow the orb -up/dn is not working for l=0 (s orbital).
After running x orb -up I am getting the following error;
t line 322 of file init.f (unit = 9, file = 'Sn_U_S_V.dmatdn')
Fortran runtime error: End of file
Error termination. Backtrace:
#0 0x148fb536396a
#1
case.dmatdn is empty while case.dmatup is written..
On Thu, 4 Jun 2020 at 22:47, shamik chakrabarti
wrote:
> Dear Tran,
>
> Somehow the orb -up/dn is not working for l=0 (s
> orbital). After running x orb -up I am getting the following error;
> t line 322 of file init.f (un
It is completely unphysically to do LDA+U for a Sn-s orbital.
Wien2k does not support this.
Am 04.06.2020 um 18:17 schrieb shamik chakrabarti:
Dear Wien2k users,
I am trying to add a U = 1.75 eV =
0.1287 Ry to the s orbital of Sn atom. I have modified case.ino
Dear Prof. Blaha,
I am,trying to reproduce the results of the
following paper;
https://aip.scitation.org/doi/abs/10.1063/1.4948434
However, the problem is solved by following your advice on a similar kind
of problem as asked by me in the mailing list. I have copied case.dma
Try it. I doubt that you will get the desired result.
Am 04.06.2020 um 20:12 schrieb shamik chakrabarti:
Dear Prof. Blaha,
I am,trying to reproduce the results of the
following paper;
https://aip.scitation.org/doi/abs/10.1063/1.4948434
However, the problem is solved b
As far as I know, cif2struct supports only the official names of the 230
space groups as listed eg. at the Bilbao cryst. server, but not the
(older ??) _space_group_name_H-M_altconvention.
For SG # 141 only I41/amd is supported.
Only for low symmetry SGs with different setting, more than
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