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 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
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