are suited to my
cluster. Easy and quick fix.
Thank you once again,
Best regards
Maciej Polak
W dniu 12/10/17 04:28 Maciej Polak napisał:
>
> Sorry, the first sentence should read lapwso: why does "x lapw0 -p", "x lapw1
> -p" and "x lapwso -p" w
Sorry, the first sentence should read lapwso: why does "x lapw0 -p", "x lapw1
-p" and "x lapwso -p" work every time?
W dniu 12/10/17 04:25 Maciej Polak napisał:
>
> Thank you for your answer, but do you know then why does "x lapw0 -p", "x
>
ng works perfectly, except for "x lapw2 -p", which used to run no
problems on version 14.2.
Best regards
Maciej Polak
W dniu 11/10/17 21:12 Laurence Marks napisał:
>
>
> This is local to your cluster. You almost need to talk to your sysadmins.
> There are many possible
ilation.
Is there a fix to this? If i'm not mistaken, this issue started with WIEN2k
16.1 and persists through version 17.1. All other parts i use (lapw0,1 and
lapwso) work as expected with no problems.
I would really appreciate help in this matter.
Best regards
Maciej Polak
___
wouldn't do
to solve a problem of 1.2eV difference), do it as it says in the
userguide by modifying the grr file.
Best regards
Maciej Polak
On 11/14/2016 12:26 AM, Abderrahmane Reggad wrote:
Thank you Mr Polak for your answer
Yes, you are about the userguide as a unique reference.
I
find there, and you will never be dissapointed, it tells you everything
you need to know. Only if you really don't understand something, go to
other places. And if you run init_mbj_lapw it tells you to save in the
same way as the userguide.
Best regards
Maciej Polak
On 11/13/2016 11:5
Everything is OK, that only means that you have a complex calculation,
in which case the NMATMAX is in addition reduced by sqrt(2), so you have
13000*sqrt(36/2)=55154. You should read the users guide, its all there
(page 213).
Try 64 cores.
Best regards
Maciej Polak
On 07/12/2016 08:26 PM
NMATMAX and recompiling lapw1 and then running it without mpi
may lead to unrealistically high computational time.
And yes, the NMATMAX is really limiting the effective the RKmax, as you
need more matrix elements to represent a bigger basis set.
Best regards
Maciej Polak
On 07/12/2016 07:53 PM
ation).
During my testing I found that it sometimes happens on second iteration.
I tried different RMTs, more memory, various numbers of cores, nothing
helps. My commands are also OK, i have used them numerous times before
succesfully, only without the MPI.
Best regards
Maciej Polak
On 07/01/2016
format (in bash awk (C would be
similar) I use something like:
/printf("%15d%5d%5d%5d%5.1f\n",$x,$y,$z,$common,2.0)/) so keep that in
mind, and don't forget to put "END" at the end.
Best regards
Maciej Polak
On 07/02/2016 12:37 AM, Niraj Aryal wrote:
Dear Wien2k ex
oblem, so I appreciate any
further help.
Best regards
Maciej Polak
On 06/30/2016 10:10 AM, Lyudmila Dobysheva wrote:
> 29.06.2016 22:07, Maciej Polak wrote:
>
> > I'm curious though, how does it get there?
> >
>
> I am not a specialist in comman
0
1
Thank you!
Best regards
Maciej Polak
On 06/29/2016 01:28 PM, Lyudmila Dobysheva wrote:
29.06.2016 12:11, Maciej Polak wrote:
I have trouble with running run_lapw with the "so" switch in parallel.
I narrowed down the origin of this error to be located in
hat all other programs (the whole run_lapw with no
"so" switch, lapw0, lapw1 and lapw2 work in parallel perfectly for me).
Best regards
Maciej Polak
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailm
ots.m, WIEN2k is no longer needed.
As for the klist_band file generator. I'm working on that intensively
and I believe it should be ready in a week or two. The stage it is at
now is definitely not user friendly but i'm working on that too. I will
let you know when its finished.
Best
is any other info that you might need.
Best regards,
Maciej Polak
P.S. the answers to your other questions:
1. All the files that are created after "x optic -p" is executed:
-rw--- 1 mpolak grant045 172 04-23 02:53 .script
-rw--- 1 mpolak grant045 17 04-23 02:53
problem.
Best regards,
Maciej Polak
Wroclaw University of Science and Technology
si
F LATTICE,NONEQUIV.ATOMS: 1
MOD
Dear Prof. Blaha,
Thank you very much for your support. I changed the code according to
your suggestions and it seems to work better now. I will be testing it
though and let you know if any other issues arise.
Thanks again,
Best regards,
Maciej Polak
On 03/09/2016 05:06 PM, Peter Blaha
(tmp_dir: Undefined variable.). What is the meaning of this variable?
Thank you again for finding the time to reply to my email.
Best regards,
Maciej Polak
P.S In case you need it, I post the unmodified part of my code:
set i = 1
while ($i <= $maxproc)
# if ($debug > 0) echo -n "$i &qu
input file, because after a few
tries this exact same case will eventually finish correctly.
Thank you for your help
Maciej Polak
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se after a few
tries this exact same case will eventually finish correctly.
Thank you for your help
Maciej Polak
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