ould you kindly suggest what can be the issue here?
With warm regards,
Pranjal
-Original Message-
From: Wien On Behalf Of
fabien.t...@vasp.at
Sent: Saturday, May 4, 2024 11:50 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Struct file rounding errors from the output of VASP. U
Your struct file seems ok, but you should do what the code tells you:
> If this is supposed to be a hexagonal lattice, STOP and put H
lattice type
Edit case.struct and set H lattice instead of P
Am 04.05.2024 um 11:01 schrieb Pranjal Nandi:
Dear Community,
I have a hexagonal lattice which
It is not giving me the scope to put a value of y/n.
Directly printing the next message.
With warm regards,
Pranjal
-Original Message-
From: Wien On Behalf Of
fabien.t...@vasp.at
Sent: Saturday, May 4, 2024 12:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Struct file
??
Could you kindly suggest what can be the issue here?
With warm regards,
Pranjal
-Original Message-
From: Wien On Behalf Of
fabien.t...@vasp.at
Sent: Saturday, May 4, 2024 11:50 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Struct file rounding errors from the output of
V
: Wien On Behalf Of
fabien.t...@vasp.at
Sent: Saturday, May 4, 2024 11:50 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Struct file rounding errors from the output of VASP. Unable
to solve after repeated attempts.
Hi,
You can use the program xyz2struct:
mv Contcar_BaTiO3_relaxed.vas
Hi,
You can use the program xyz2struct:
mv Contcar_BaTiO3_relaxed.vasp case.xyz
x xyz2struct
mv xyz2struct.struct case.struct
Then you have to execute init_lapw in step-by-step mode (i.e., with -m
flag for recent WIEN2k versions). At the end you should get the same
struct file as the one that
Dear Community,
I have a hexagonal lattice which I relaxed in VASP and then converted to cif
and then cif2struct.
Then I also changed the coordinates to fraction such as 2/3 and 1/3.
However, still then I am receiving this warnings and suggestions from sgroup
and x symmetry.
SPACE GROUP DOES
Dear Gabin and Gerhard
Thank you very much
I have used the cif2struct file
Pablo
De: Wien en nombre de Fecher, Gerhard
Enviado: miércoles, 7 de diciembre de 2016 12:03 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] struct file
There are
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo
[gs...@crimson.ua.edu]
Gesendet: Mittwoch, 7. Dezember 2016 03:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wi
There is makestruct (refer to section "5.1.2 Create the master input
file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ])
and structeditor (refer to section "9.26 structeditor" in the usersguide).
There are p
Dear WIEN2k community,
I have the atomic positions of the atoms in a large cell, how can I make the
struct file, is there a program other than "Struct Gen"
Cheers
Pablo de la Mora
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeu
> I want to calculate NiFe2O4, which have a spinel crystal structure.
> But I always do not generate the right structure file.
> Who can help me, or tell me the struct file of NiFe2O4.
http://www.crystallography.net/cif/5/91/00/5910064.cif
cif2struct 5910064.cif
cp 5910064.struct case.str
?Dear WIEN Users,
?I want to calculate NiFe2O4, which have a spinel crystal structure.
?But I always do not generate the right structure file.
?Who can help me, or tell me the struct file of NiFe2O4.
?Thank you very much.
?
?Looking forwards in here.
-- next part --
An HT
Dear Prof. Blaha, thank you for correcting me. I remembered about
copying case.struct_st to case.struct after I sent the email.
Best regards,
Maxim Rakitin
Postgraduate student
South Ural State University,
76 Lenin av., Chelyabinsk, Russia, 454080
Email: rms85 at physics.susu.
Hi Shamik, Swaty,
I met this problem some time ago. As it turned out, it's enough to run
'x symmetry' to add correct symmetry operations to case.struct file. You
don't need to perform full init operation for it.
Best regards,
Maxim Rakitin
Postgraduate student
South Ural State Unive
Of course, an experienced user can play many tricks and shortcuts, but
your advise is incomplete.
x symmetry produces a file case.struct_st which contains the
updated symmetry operations.
Thus, without init_lapw you have to copy this file to case.struct,
otherwise the symmetry operations wi
Hi shamik,
Your structure file is wrong because no of symmetry operation is zero. You
have to do init_lapw properly. If not works,?i will send you the structure file.
swati
--- On Wed, 21/4/10, shamik chakrabarti wrote:
From: shamik chakrabarti
Subject: struct file of Fe
To: "swati chaud
Be sure to enter not just 0.333 but 1/3 (or the full precision 0.3)
,...
for the coordinates.
Igor Djerdj schrieb:
>
>
> Dear all,
> I want to calculate the electronic structure of Nd(OH)3 and already
> experienced problems in generating the structure file. I used struct gen
> in w2
Dear all,
I want to calculate the electronic structure of Nd(OH)3 and already experienced
problems in generating the structure file. I used struct gen in w2web
interface, giving the structural data in appropriate boxes. However, when I
click set authomatic rmt radii, the response of the progr
Dear Igor
I entered the atomic position for both components and I get a correct
strucfile that I am sending to you. The oxygen atom has a muliplicity=6,
maybe you made a mistake here.
Regards
Ricardo
-
-
Dear all,
I want to calculate electronic structure of Nd(OH)3 and already experienced
problems in generating the structure file. I used struct gen in w2web
interface, giving the structural data in appropriate boxes. However, when I
click set authomatic rmt radii, the response of the programme fo
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