Hello,
[structure file is below]
I am running a case for 2Doptimization on i5 Desktop but I am getting below
error. I read a post by Prof. Peter [https://www.mail-archive.com/
wien@zeus.theochem.tuwien.ac.at/msg09245.html ] but still I do not
understand why I am getting this error.
my
Hi Dear All Wien2k users.
really thanks Dr. Martin Kroeker for your reply. now vec2old_lapw works after
your advice.
with best regards.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES
You will probably find the "vec2old_lapw" executable (or rather, shell script)
in the same directory
as lapw2 etc. - what is special about it, is that it is one of a handful of
tools that relies on
/bin/tcsh to run it, while most use /bin/csh (on "most" linux systems, /bin/csh
will be just a
if you do not use a local SCRATCH directory ($SCRATCH=./ is ok) (or only run
on a
single shared memory machine in parallel), there is no problem. This command
should
copy the vectors from the scratch on the remote machines to your working-dir.
However, you should have a vec2old_lapw
: Wednesday, August 28, 2013 2:03:27 AM
Subject: Re: [Wien] vec2old_lapw
if you do not use a local SCRATCH directory ($SCRATCH=./ is ok) (or only run
on a
single shared memory machine in parallel), there is no problem. This command
should
copy the vectors from the scratch on the remote machines
-
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Wednesday, August 28, 2013 2:03:27 AM
Subject: Re: [Wien] vec2old_lapw
if you do not use a local SCRATCH directory ($SCRATCH=./ is ok) (or only run
on a
single shared memory
...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Wednesday, August 28, 2013 10:19:22 AM
Subject: Re: [Wien] vec2old_lapw
Because you do not have case.normsoup when you previously run x lapwso
-p -up
On 08/28/2013 04:09 PM, Jifeng Sun wrote:
Dear
Dear WIEN2K users,
I am using WIEN2K 12.1 and doing GGA+U+SO. After the successful SCF
calculation,
I got vec2old_lapw: Command not found. when I tried to calculate DOS with
parallel
mode (x lapw2 -p -up -so -qtl). But the calculation can still finish and I am
able
to plot the DOS. When I
*Dear Professor Laurence Marks,*
*Thank you so much for reply.*
*I rechecked the file, it is lower case (vec2old_lapw).*
*Also, I checked dayfile, I see the following message in front of clmcopy:
*
*clmcopy case.dmatup not present*
*Best Regards,*
*Ahmad*
*
*
*
*
On Tue, Mar 27, 2012 at 10:35
Since from what you say you are not doing LDA+U or a hybrid, you do
not need the density matrices (dmat) so I believe this is not a
problem and you can ignore it.
If your message is Vec2old_LAPW command not found that is strange,
was it vec2old_LAPW command not found. Try doing which
*Dear Wien2k Developer and users,*
**
*I am using Wien2k 11., on Ubuntu 10.04 linux.*
*I am trying to draw Band Structure and DOS for CaMnO3 (G-type AFM); I
chose spinpolarized calculation, and then defined the direction of spin
dn for Mn that I have decided spin up before, to have AFM system.*
The normal file name is vec2old_lapw -- please note the lower case.
Did your emailer convert to upper case? Do you have an upper-case
Vec2old_LAPW or a lower case vec2old_lapw? (Unix is case sensitive.)
2012/3/27 ahmad gharleghi ah.gharleghi at gmail.com:
Dear Wien2k Developer and users,
I am
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
Peter Blaha
Sent: Tuesday, March 08, 2011 12:52 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] vec2old_lapw
Try the attached version of vec2old_lapw, which is from the next release.
Make sure you execute x lapw2 -p -qtl
Dear All,
when executing x lapw2 -qtl -p calculation on PC cluster
system(with local SCRATCH), I encounter the following error:
Error in LAPW2
'l2main' - error reading parallel vectors
then, I found that it's because that vec2old_lapw script fails to copy
the vector files of other machines. to
The vec2old_lapw script is used in a number of places in afm and
iterative calculations. If you want a special version just for a qtl
calculation I suggest that you change it to vec2old_mine and add an
extry in x_lapw, while retaining the original.
I may have misunderstood -- does vec2old fail in
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] vec2old_lapw
The vec2old_lapw script is used in a number of places in afm and
iterative calculations. If you want a special version just for a qtl
calculation I suggest that you change it to vec2old_mine and add an
extry in x_lapw, while
Subject: Re: [Wien] vec2old_lapw
The vec2old_lapw script is used in a number of places in afm and
iterative calculations. If you want a special version just for a qtl
calculation I suggest that you change it to vec2old_mine and add an
extry in x_lapw, while retaining the original.
I may have
-
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at
zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks
Sent: Monday, March 07, 2011 10:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] vec2old_lapw
The vec2old_lapw script is used in a number
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