This is because of gfortran, which has different default STDIN/OUT
behavior than ifort.
I'll fix it for the next release.
But I am getting the following error when I am using x xyz2struct
x xyz2struct
Hexagonal lattice detected. The possible rounding errors are removed.
Should
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
Are you answering y to the question "Should x=0.6669 ..."?
On 04.05.2024 12:12, Pranjal Nandi wrote:
Dear Fabien,
Thank you.
But I am getting the following error when I am using x xyz2struct
x xyz2struct
Hexagonal lattice detected. The possible rounding errors are removed.
Should
Dear Fabien,
Thank you.
But I am getting the following error when I am using x xyz2struct
x xyz2struct
Hexagonal lattice detected. The possible rounding errors are removed.
Should x=0.6669 for atom 3 be exactly 2/3? (y/n)
At line 299 of file xyz2struct.f (unit = 6, file = 'stdout')
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
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