[Wien] MPI Strategy

openmpi because it does not export some environmental variables. On Apr 1, 2011 7:06 AM, David Tompsett dat36 at cam.ac.uk wrote: -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110401/cd90a30c

[Wien] cif2struct error message

I have a problem trying to convert a cif file to a struct file. Here is the contents of my cif file. CIF created by Crystallographica 2 data_BismuthFerrateIII _audit_creation_method

[Wien] cif2struct error message

Thanks for some hints. I change the cif file to the following below and it works not. --- CIF created by Crystallographica 2 data_BismuthFerrateIII _audit_creation_method

[Wien] cif2struct error message

Works for me, you probably have some control characters embedded in (use dos2unix). Note, the cif file is not complete, see http://journals.iucr.org/services/cif/checkcif.html On Fri, Apr 1, 2011 at 11:59 AM, vielmaj at onid.orst.edu wrote: Thanks for some hints. ?I change the cif file to the

[Wien] Ifort 12 dosplot

dear wien users I have compiled the wien2k with the ifort-12 on ubuntu distribution, the self consistency cicle is working without problem, but the dosplot give an error during the execution: Showing total DOS Press RETURN to continue set data style lines ^ :dos2, line 2:

[Wien] Ifort 12 dosplot

Here is the bug report message I sent to the mailing list: Jason - I have Wien2k 10 installed a Debian Linux (Squeeze) server. It uses gnupot 4.4.0). dosplot and rhoplot will not work on w2web and will give the

[Wien] MPI Strategy

strategy more generally? Many thanks, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110401/727edd5b/attachment.htm