I believe I have experienced that in the past, where it seemed quite
normal in some rare cases that sometimes sgroup would have to be ran
more than once to shuffle the atomic positions and/or lattice parameters
around until sgroup locked in on the equivalent arrangement that it likes.
However
Thank you,
But there is something strange;
If
MoS2-Ti.struct
is the doped supercell but without having run "x struct", then if I do;
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b
it does not work
But if I do;
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
x sgroup
cp MoS2-Ti.str
sgroup always gives a correct cell. It might not be the one you think, but
there is never anything wrong with it.
On Tue, Jul 5, 2022 at 1:16 PM delamora wrote:
> Lawrence Marks,
> With "sgroup" the impurity was at the corner "0,0,0"
> With your instructions;
> --
> Now go through the in
Lawrence Marks,
With "sgroup" the impurity was at the corner "0,0,0"
With your instructions;
--
Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO
ACCEPT THE CHANGE SAY "Y" (yes).
-
the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was
Go to the directory, do
"mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t
MoS2-Ti.struct"
Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO
ACCEPT THE CHANGE SAY "Y" (yes).
On Tue, Jul 5, 2022 at 12:53 PM delamora wrote:
> Gavin Abo and Lawrence Marks,
>
Gavin Abo and Lawrence Marks,
Thanks for your answers, but I still get the same problem
I make the supercell, add an impurity (Ti) calculate Rmt
then I try two possibilities
a) I run "sgroup" and get the new struct file
b) I run "nn" get the new file and then "sgroup" and get the new file
in both
A comment, which has been mentioned many times in the list. Unless you are
an expert you should accept what nn, sgroup and symmetry suggest. Ignoring
them will often lead to errors or crashes.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.
You might try the attached MoS2-Ti.struct which was generated by
sgroup. Though, you will probably want to double-check it for example
in XCrySDen or VESTA to ensure that it still looks right.
The previous MoS2-Ti.struct that you sent stops with an error "STOP 2
missing" in "x symmetry" for
Dear Gavin,
Thank you for your reply, but I still get the same problem;
In the last struct file I did the supercell and added the Ti atom, but
afterwards I did not calculated the Rmt.
Now in this struct I that I include here I did it and I get
Rmt Mo; 2.41, S; 1.78, Ti; 2.07
Then with "init" I ge
I suggest you address the errors from "x nn" first such as that for
"RMT( 22)=2.0 AND RMT( 20)=2.1". Using setrmt and accepting the
MoS2-Ti-3.struct_setrmt might fix that. Then, you might want to accept
the file from sgroup (e.g., cp MoS2-Ti-3.struct_sgroup
MoS2-Ti-3.struct). When I d
Dear Wien community,
I am trying to dope MoS2 which is
---
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
---
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I i
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