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. Unable
to solve
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
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. Unabl
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.vasp case.xyz
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
Mailing list for WIEN2k users
Asunto: Re: [Wien] struct file
There are two other programms to mention
Kalvados comes free and handles a lot of file formats including Wien2k, it is
able to remove or check the symmetry and to create supercells
Crystalmaker comes for little money and also knows
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
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