[Wien] Problems with mpi for Wien12.1

2012-08-27 Thread Laurence Marks
computer. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/c3477afc/attachment.htm>

[Wien] Thin film calculations using wien2k Reg.

2012-08-27 Thread yedu kondalu
t are all the changes in structure file from bulk to thin films ???* * Thanks in advance Regards KONDAL -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/58dab338/attachment.htm>

[Wien] eigenvectors storage

2012-08-27 Thread pascal boulet
All right, thank you for your pompt reply. Pascal On 27/08/2012 12:19, Peter Blaha wrote: > No, this is not possible (if the vectors are so big that you cannot > store them on disk, > you cannot store them in memory either). > > You can use $SCRATCH (a temporary filesystem if this is available on

[Wien] eigenvectors storage

2012-08-27 Thread Peter Blaha
No, this is not possible (if the vectors are so big that you cannot store them on disk, you cannot store them in memory either). You can use $SCRATCH (a temporary filesystem if this is available on your machine). And you can reduce Emax (last line in case.in1), so that less eigenvalues are sto

[Wien] Fwd: problem with display of SCF results with Wi2ek version 8

2012-08-27 Thread Muhammad Sajjad
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[Wien] Error in (x joint) calculating optical properties.

2012-08-27 Thread Gavin Abo
>> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: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 > <mailto: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/20120827/3fd8f67c/attachment.htm>

[Wien] eigenvectors storage

2012-08-27 Thread pascal boulet
Dear all, We are doing quite big SCF calculations that involve the storage of large files that contain eigenvectors. But we only need the electronic bands. We would like to know if the eigenvector files are used from one scf step to the next or if the vectors are stored in memory. If they are st

[Wien] Error in (x joint) calculating optical properties.

2012-08-27 Thread Gavin Abo
> Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto: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/20120827/8722a306/attachment.htm>

[Wien] Error in (x joint) calculating optical properties.

2012-08-27 Thread Masood Yousaf
>>>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 > >___ >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/20120827/db48b6b1/attachment.htm>

[Wien] Error in (x joint) calculating optical properties.

2012-08-27 Thread Gavin Abo
gt; > ___ > 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/20120827/24932e76/attachment.htm>

[Wien] Error in (x joint) calculating optical properties.

2012-08-27 Thread Masood Yousaf
wien.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/20120827/1ccd81c5/attachment.htm>

[Wien] siteconfig MPI_REMOTE

2012-08-27 Thread Peter Blaha
Agreed. I'll work through it. Also hfpara does not have the "ssh/rsh"-setting in. Am 24.08.2012 22:04, schrieb Gavin Abo: > I'm confused about the parallel setup behavior of the Wien2k 12.1 > siteconfig_lapw script. > > The message in siteconfig seems to indicate that if "y" is used for shared

[Wien] Fwd: problem with display of SCF results with Wi2ek version 8

2012-08-27 Thread Peter Blaha
Some graphics options of old versions of WIEN2k are not compatible with new gnuplot versions. There were several posts on the mailing list describing these problems. Am 27.08.2012 06:03, schrieb Muhammad Sajjad: > Respected Group Members > I am running wien version 8 on a machine of type Dell Co

[Wien] Error in (x joint) calculating optical properties.

2012-08-27 Thread Masood Yousaf
-? filename: LDA.symmat1 ?'JOINT' -? status: OLD? form: FORMATTED?? Best wishesMasood -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/3c590a0e/attachment.htm>