I'm not sure, why you would not set this permanently in .bashrc.
Anyway, if ssh does not allow it on your system, you could modify your
lapw1/2para_lapw script and "source" a file in your directory which
contains the desired settings.
The lines to modify are:
($remote $machine[$p] "cd $P
The machines file should contain only lines with
1:lot
and you can test it by:
ssh lot
and you should login again WITHOUT a password.
PS: If you just want to run on your local laptop, specify "shared
memory" during siteconfig.
Then you don't need ssh.
PPS: A laptop has usual a rather slow
L'approximation MBJ
Bonjour monsieur
J'aime bien s'avoir si l'approximation MBJ est applicable sur un systeme
demi métal comme sur un systeme semi-conducteur
Bon reception
Le 2 juillet 2013 10:55, Sameh noui a écrit :
> SVP je cherche des documents sur l'approximation MBJ
>
___
The commands
srun hostname -s >slurm.hosts
set proclist=`cat slurm.hosts|sort`
within a slurm-job give you a list of your hosts.
Am 11.11.2015 um 01:04 schrieb Laurence Marks:
Does anyone know the "machines" format for slurm? I want to expand
Machines2W so it can use it (& I can use a slurm ba
Hi,I am a new user of ubuntu 14.04I could install Wien2k and intel-ifort-11.0
on my laptop along with ubuntu 14.04.Now, i want to active kpoint-parallel.I
did these steps:ssh-keygen -t rsa and press ENTER for questionscd .sshcp
id_rsa.pub authorized_keys
then made .machines file as follow
Does anyone know the "machines" format for slurm? I want to expand
Machines2W so it can use it (& I can use a slurm based system).
___
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SEARCH the MAI
Dear Tomas,
at the moment I do not see something being obviously suspicious. Maybe
the culprit is some structural phase transition invalidating the
experimental structure you compare with. You might get one or two ideas
from Stefaan Cottenier's work?
Error Estimates for Solid-State Density-F
Thank Gerhard and Martin for checking and trying this question with me.
I am using wien2k 14.2 and case.indmc.
Beside the issues pointed out by Gerhard and Martin, another thing I
noticed is that symmetso has reading error of case.inorb only if the
structure has more than one site.
It might be the
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 11/10/2015 03:49 PM, Luis Ogando wrote:
> What about to include them in the job submission script ?
The trouble with this is when processes on other nodes are started
with ssh. Then, the environment is not passed on (and the OP says the
option to
Dear Shahid,
The name Wien2k is an abbreviation of the city of Vienna in Austria
(Wien in German) and 2k means the year 2000 - before that
the version wien97 was available. You should definitely go to
http://www.wien2k.at/reg_user/textbooks/
and read the user's guide at
http://www.wie
dear sir,
I'm student of Bsc(Hons)Electronics in government college universityLlahore
from Pakistan Sir we are making final year project.
we are 3 member .sir we wanna work on this software wein2k.at. please
kindly help us and tell how we can install or download this software and
what is abbreviati
What about to include them in the job submission script ?
All the best,
Luis
2015-11-10 12:32 GMT-02:00 Laurence Marks :
> A partial solution is to include them in $WIENROOT/parallel_options, as
> all the parallel routines source this file. You may be able to tweak this
> for what y
A partial solution is to include them in $WIENROOT/parallel_options, as all
the parallel routines source this file. You may be able to tweak this for
what you want, but since I don't know exactly what you want to set I am not
sure.
N.B., if you are using openmpi then you have to enable transfer fo
Dear Wien2k mailing list,
I'm having some troubles passing environmental variables (eg.
OMP_NUM_THREADS or similar) to lapw1 and lapw2. This works in serial
mode where the lapw* programs are called directly, however in parallel
mode they are run through remote shell and all environmental info is
l
Dear Martin and Gerhard,
Thank you for your suggestions. Gerhard, thank you for mentioning this
experimental work. Will you please send me the pdf
of the article? I do not have access to it.
Regarding Martin's questions:
I tried to include magnetism
of the constituents by performing
indeed, the same with me
as I just noted: the problem is that w2web creates .indm and likes to create a
new one if its missing, even if you have a correct .indmc.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that
Which Wien2k Version are you using.
Check the def files and you find that case.inorb_so and case.indm_so are only
used in symmetso.def
that means you can neglect them, in particular case.indm_so seems to have a bug.
The .indmc_so file is not compatible to the .indmc input needed by the dm
calcul
Being a stupid and lazy person I always use the w2web interface, and the
*_so versions stay hidden with that.
I would assume that they are temporary versions, probably built by the
script to be renamed at the end to case.indm(c) and case.inorb.
I would like to point out again what Gerhard sai
It seems the hexagonal structure is from a 1962 publication (some journal where
I do not have acceess)
there is a much more recent determination from 1999 (ZAAC 625 page 2050) by Ruck
that tells it is a much more complicated structure in space group F 1 2/m 1
(no. 12)
the XRD pattern for both str
Since you ask for ideas and without really looking at the problem:
Assuming that the experimental numbers are correct, is this a room
temperature structure? The calculations are, of course, ground state
zero Kelvin, so things might go south if there is a phase transition
somewhere. Considering
Dear Wien2k users,
I came across a problem with equilibrium atomic volume of
the BiNi compound. The experimental lattice is hexagonal
with a = 4.079 Angstroem, c = 5.359 Angstroem
(P. Villars, Pearson's Handbook: Crystallographic Data for Intermetallic
Phases)
However, the equilibrium
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