-- Forwarded message --
From: marziye foroughpour dornaforoughp...@gmail.com
Date: Mon, Sep 6, 2010 at 9:46 PM
Subject: Antiferromagnetic calculation
To: Wien at zeus.theochem.tuwien.ac.at
Dear Wien2k user's
?I'm using the Wien2k_5 version compiled with gfortran. I'd like to
--
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/6779544d/attachment.htm
/wien/attachments/20100908/37c057bd/attachment-0001.htm
/20100908/eabe94e2/attachment.htm
attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/f126f81d/attachment.htm
I'm not sure if I read the output of gdb correctly and if it is of any help.
It complains about subroutine ados (line 53 ???, but this is a comment in my
source ?? are you using
the current version ??)
and the statement dosold1=0.d0.
The latter is problematic, because dosold1 is only real*8, but
Dear Mr Marks,
thank you for the fast replay. I have general questions regarding your
points.
ad0) I will try several configurations. The main point is that between
the slabs the charge density must be zero in order to avoid interaction
between the surfaces.
ad2) As fas as I understand the
A better FFT-mesh is necessary for all GGAs (and even more for meta-GGAs)
AND highest precision calculations of lattice parameters (because the stupid
code
calculates the gradients/laplacian numerically (and not analytically from the
Fourier expansion).
For such high-precision results you have
very much.
Regards,
Yonghong
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/856f26c1/attachment.htm
As I said before, line 53 must not be reached in normal execution (unless you
specified
some extra switch).
I don't know what else I should suggest.
Am 08.09.2010 13:35, schrieb Vit:
Dear Prof. Blaha,
At current version (just downloaded) line 53 is
dosold1=0.d0
As far as I know gfortran
I do not know the problem either with the given info.
line 184 is a write statement !??
You need to debug more yourself.
Am 08.09.2010 12:20, schrieb archieve mail:
Dear Prof. Blaha,
I have encountered a problem while plotting the band structure with
spin-orbital coupling
with command x
The procedure is ok. But you should accept the changes of sgroup !
It will move the origin so that you have inversion symmetry.
Am 08.09.2010 12:15, schrieb Bartosz Slomski:
Dear Mr Blaha,
indeed my structure does not represent a surface along [111].
I made a mistake using structgen/octave.
Sometimes a SIGSEV error message appears at the wrong place -- often
code has been overwritten so the place of the error is not where it
really is. Have you tried turning on (for the relevant codes) more
debugging options, e.g. -fbounds-check -g (check man gfortran and
man gcc)
On Wed, Sep 8,
-- next part --
An embedded and charset-unspecified text was scrubbed...
Name: Pb495_after_symmetry.struct
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/8d2bb1fa/attachment.bat
-- next part --
An embedded and charset-unspecified text
Hello Prof. Blaha,
I think it may be due to the problem of disk. When I copy all files
needed by spaghetti and execute the command, it works well. Thanks.
Yonghong
On 2010?09?08? 07:41, Peter Blaha wrote:
I do not know the problem either with the given info.
line 184 is a write statement !??
Dear Wien2k user's
?I'm using the Wien2k_5 version compiled with gfortran. I made struct
file and struct_supergroup too for Cr as mentioned in user guide, I
edit Case.inst and run afminput, but ?it didn't ? execute ?and I
encounter by this error afminput need input ?whereas I construct
Dear Prof. Blaha,
The gnuplot syntax used in dosplot2 script is deprecated since v4.0.0 (current
is 4.4.0). So to use Wien_2k most of the users have to recompile their
distribution packages with --enable-deprecated-syntax.
This is the answer for thread
17 matches
Mail list logo
