g directory `/home/wien2k/wien2k_16/SRC_lapwso'
>> make: *** [para] Error 2
>>
>>
>> I'm using the old : openmpi 1.6 and composerxe-2011.2.137.
>>
>> For now, I don't like so much to the idea of updating ...
>> Are there any other way to get the wie
calculations?. In fact, I'm having other problems with wien2k in other
systems but I'm not sure if it is because SCRATCH points to /home directory
or not.
Thank you for your attention and appreciate any comment.
Sincerely,
Dr. César de la Fuente.
Depto. de Física de la Materia Condensada
Sorry, I've done a mistake sending the email to wien2k-bounces instead of
mailing list of wien2k.
-Mensaje original-
De: César de la Fuente [mailto:ce...@unizar.es]
Enviado el: viernes, 24 de enero de 2014 11:24
Para: 'wien-boun...@zeus.theochem.tuwien.ac.at'
Asunto: how calculate PDOS
, not those coming from
f-states.
Sincerely,
Cesar
-Mensaje original-
De: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] En nombre de César de la
Fuente
Enviado el: viernes, 24 de enero de 2014 11:40
Para: 'A Mailing list for WIEN2k users'
Asunto
Dear Prof. Blaha,
In my case and for nowadays, it must be a hopeless problem without reducing
some-how the size of the unit cell or by increasing to infinity the number
of cores.
My system is metallic, magnetic and has vacuum, with access for now to 512
cores.
Thank you so much
Sincerely,
Dear all,
I was wondering if anybody knows a method to implement a large scale problem
(about 3000-1 atoms or more) within wien2k (for being executed in a
reasonable of time)? It is known that the executing time scales roughly as
N^3, where N is the number of atoms.
To be more specific...
Dear Prof. Blaha,
I've just re-started the calculations by using a different directory but with
same in- and in*c-files !!!, and NOW the ORB-prog is working fine. ( of course
without recompiling the soft as you suggested, but without doing any different
configuration). To be honest, I don't
To whom may concern,
I m using wien2k_11 and after selecting the orb option for a regular
run_sp_lapw I have never seen the execution of the orb program after
lapw0 (as other times), but lapw1 is still having the flag -orb active. In
fact, run_sp_lapw finish correctly without having any
Dear Prof. Blaha,
Thanks for your support.
Let me ask you a question about main.f in SRC_orb.
I guess how to hack runsp script following your instructions, but this
main.f program chunks that possibility because it checks at the beginning
the nmod parameter previously saved in the output file
Dear all,
Can wien2k do at the same time LDA+U and Interaction with an external
magnetic field calculations (nmod= 1 + 2)?. I guess that it is not possible
but if so, anyone knows how to sort out this problem?
Sincerely,
Dr. C?sar de la Fuente.
Depto. de F?sica de la Materia Condensada.
Hi,
This is to whom my concern!
Any one knows how to reduce the number of w2web process during a scf?. They
use about 5-10% of CPU time each one, but sometimes its number increases a
lot (more than 20)!! So, cpu time is sharing between 100-200% (or more) of
w2web with the normal scf programs. It
Yes, I found it in SUSE 11.4, but it is the same in Ubuntu 10.04. In fact
I've changed Ubuntu by SUSE to avoid some problems, one this.
Anyway, I will follow your recommendations. Who knows probably it will be
fixed in next updates!
Many thanks!
Cesar
-Mensaje original-
De:
Dear all,
Some questions to whom may concern.
1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface
but I'm not success.
Can wien2k do calculations with one atom or two atoms on a surface
(vac+substrate) as for example VASP's program do?. I guess not, but anyone
can
Dear sir,
The line you mentioned for solving the problem of lstart by using ifort(12)
+ gcc was already included in the insld.f file, at around the line 114 of
the file:
...
BAR(10)=BAR1
norb=10
! iex=5
DVC=137.0359895
Hi,
Yes you a right.
Just compiling lstart with FOPT: -FR -O1 -w -DINTEL_VML -traceback and it
works for me too.
Thanks you.
Is there any problem if I keep the wien2k default ifort options for the rest
of executables? Or Should I recompile all programs again with the -FR -O1
-w -DINTEL_VML
Hi again,
It seems that lcore too in TiC example.
start (Wed Feb 23 16:11:44 GMT 2011) with lapw0 (40/99 to go)
cycle 1 (Wed Feb 23 16:11:44 GMT 2011) (40/99 to go)
lapw0 (16:11:44) 6.1u 0.1s 0:06.41 97.9% 0+0k 6952+424io 13pf+0w
lapw1 (16:11:51) 0.7u
Of course, the problem with lcore also disappear when you recompile with
-O1.
At least now, TiC seems to get closer numbers obtained from previous wien2k
and ifort version compilers.
Someone should enter in the intel forums and try to get a solution from
intel, hopefully for the next ifort
Thanks.Cesar.
-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: domingo, 20 de febrero de 2011 8:52
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] A problem with icc and
Everything works fine by using gcc instead icc (12.0).
Thanks.
C?sar
-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher
Enviado el: s?bado, 19 de febrero de 2011 10:37
Para: A Mailing list for
To whom may concern,
After a successful installation of wien2k v.10 by using ifort and icc v.12.0
and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel
compilers. But now I cannot avoid the next problem never seen before in the
SRC_vectpratt programs (please see the
Dear sirs,
After a successful installation of wien2k v.10 by using ifort and icc v.12.0
and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel
compilers. But now I cannot avoid the next problem previously reported in
mailing list for Wien2k in the SRC_vectpratt programs
That is quite strange because I use to follow the instructions of the novel
wien2k version for TiC example, just to see the difference with other versions
(and to check the new installed software). I never had this bug in previous
versions but I do not find any differences between the StructGen
Thank you. I will?
Sincerely,
Cesar.
PS: I've just done a quick test with Tungsten comparing the older WIEN2k
version calculation and a new one from WIEN2k 10. I found the same problem than
TiC example (in lstart program during initialization).
-Mensaje original-
De: wien-bounces at
Hi Wei,
Thank you for your comments.
But, how you could fix the compilation error #5012 Cannot open include file
'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2?
Seems to be a limitation of the Vector Math Library (VML) and Vector
Statistical Library (VSL) functions in intel@ MKL@:
It works. Thanks you.!
-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: viernes, 19 de noviembre de 2010 14:46
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] wien2k flags
Hi,
I'm trying to re-install wien2k_10.1 in the recent Ubuntu 10.04 LTS + ifort
12.0 + mkl 10.3 ...
The last version of Wien2k 10.1 seems only ready for ifort 11.1 +mkl.
Has anyone knows the flags for wien2k configuration with ifort 12.0 + mkl
10.3?
Sincerely,
Cesar de la Fuente.
Dear Prof. Blaha,
Can wien2k separate de DOS projected bands from the 4f states? . I m trying
to reproduce the calculation in PrO2 from the PSS paper of Novak et al.
(2007) but I m afraid that this is not possible in the actually version of
wien2k...
Sincerely
Cesar de la Fuente
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