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
http://zeus.theochem.tuwien.ac.at/pipermai
Dear Prof. Blaha,
At current version (just downloaded) line 53 is
dosold1=0.d0
As far as I know gfortran can't force I*4, but don't know about I*8 being
default... It's possible to force only -fdefault-integer-8 and -fdefault-real-8.
So I'm stuck now.
Could you please suggest anything?
Wi
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
case.st
Sorry, we have beed bitten by this as well and somehow I did not get around
to reporting it in time. The issue at least in tetra's ados.f is that the memory
allocation for "dosold1" is inside an "if (rxesw)" conditional, but its
initialization to zero at line 53 is not, hence accessing unallocated
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671? ? ? ? ? ???FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at? ? WWW: http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/07523dbd/attachment.htm>
> > > Sir, I am getting the following message when i am trying to run Wien2k
> > > Commandline: *x nn *
> > > Program input is: *"2 "*
> > > /home/gga/new-wien/nn: error while loading shared libraries:
> > > libguide.so:
Maybe this is not the case but I see in the first letter path to:
home/gga/ne
> From: marziye foroughpour
> Date: Mon, Sep 6, 2010 at 9:46 PM
> Subject: Antiferromagnetic calculation
> for example I made a non-spinpolarized by setting equal numbers of up
> and down electron but I was stoped with this error" afm needs input"
I (and maybe all others WIEN users - nobody
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
--
Physik-Institut, Universit?t Z?rich
Winterthurerstr. 190
CH-8057 Zurich, Switzerland
Tel: +41 (0)44 635 5824
-- 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 was scrubbed...
Name: Pbslab_34_34.struct
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/8d2bb1fa/attachment-0001.bat>
-
> ___
> Wien mailing list
> Wien at
> zeus.theochem.tuwien.ac.at<http://in.mc948.mail.yahoo.com/mc/compose?to=Wien
> at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodnicza?ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/99b6296d/attachment.htm>
ith best regards,Koroteev Victor
> Junior researcher
> NIIC SB RAS.
>
> P.S. I don't want to install ifort and mkl, because it costs much for
> academics (and personal licenses don't suit).
>
--
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/f126f81d/attachment.htm>
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
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
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
ess "you know why you are doing it".
>
> A 6-layer slab has inversion symmetry and only 6 atoms/cell !
> It runs in a couple of minutes, not 19 h.
>
>
-- next part --
An embedded and charset-unspecified text was scrubbed...
Name: Pbslab_34_34.stru
ed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/eabe94e2/attachment.htm>
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 t
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 mi
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,
chem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien
>> at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>> -----Inline Attachment Follows-
>>
>>
>> ___
>> Wien mailing list
>> Wien at
>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien
>> at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/37c057bd/attachment-0001.htm>
/wien
>
>
>
> -Inline Attachment Follows-
>
>
> ___
> Wien mailing list
> Wien at
> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien
> at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/6779544d/attachment.htm>
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 !?
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
an you help me? Thank you 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>
-- Forwarded message --
From: marziye foroughpour
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
know about the Anfinput, ?for
24 matches
Mail list logo