Dear All,
Hello.
Version 23.2
Suppose if I do a calculation with prec 1 and then I save everything that I
need (save_lapw). On the same structure I would like to do the same
calculations BUT this time with prec 2.
In this case, when I run SCF, do I need to delete the old scf files or can I
Dear Prof. Blaha,
Yes, indeed the settings of fftw was not correct. Now,
it has been corrected & wien2k has been installed successfully. Thanking
you,
with regards
On Sun, 5 May 2024 at 00:51, Peter Blaha wrote:
> Look into SRC_3ddens/compile.msg for more details.
>
>
Look into SRC_3ddens/compile.msg for more details.
Since all these programs use fftw, I'd expect that your fftw settings
are not correct or the library has been compiled with ifort, ...
Am 04.05.2024 um 20:31 schrieb shamik chakrabarti:
Dear Wien2k users,
While
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
Dear Wien2k users,
While installing Wien2k -23 2 in Ubantu 22.04.4 LTS, I
got the following error
Compile time errors (if any) were:
SRC_3ddens/compile.msg:collect2: error: ld returned 1 exit status
SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Error 1
Dear Wien2k users,
While installing Wien2k -23 2 in Ubantu 22.04.4 LTS, I
got the following error
Compile time errors (if any) were:
SRC_3ddens/compile.msg:collect2: error: ld returned 1 exit status
SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Error 1
Dear user,
I am facing following error during the initializaiton of IRelast for tetragonal
structure:
==
>GMAX (default: automatically):
For 2D-BZ meshes, better use TEMP and not TETRA in
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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