[Wien] tmp error

2010-04-19 Thread Peter Blaha
Download case.spaghetti_ps or case.bands.agr (for plotting with xmgrace). jaafar jalilian schrieb: hello i download a output file for bandstructure case.spaghetti_ene with another computer. how can i plot this output in my computer? can i get this bandstructure image in terminal

[Wien] [Wien2k Users] Files to be removed for internal coordinates minimization

2010-04-19 Thread Ghosh SUDDHASATTWA
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100419/7ceccbd3/attachment.htm

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate experiments)

2010-04-19 Thread Laurence Marks
part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100419/11605813/attachment.htm

[Wien] parallel under sge environment

2010-04-19 Thread zhaoyh
Dear Blaha, I want to use wien2k in a supercomputer which uses sge batch submission system. I can use sge variable $PE_HOSTFILE to get the name of the computing nodes, and then write the correct .machines file. However, I cannot use ssh or rsh to log in the computing nodes then I cannot execute

[Wien] parallel under sge environment

2010-04-19 Thread Laurence Marks
If you are using mpi you probably do not need this -- talk to your sysadmin. If you have no rsh or ssh available to the computer nodes I am not sure that anyone can help you -- again, talk to your sysadmin. On Mon, Apr 19, 2010 at 2:39 PM, zhaoyh yhzhao.mail at gmail.com wrote: Dear Blaha, I