[Wien] reg: DOS at fermi level

2011-11-12 Thread bobli rekharam
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[Wien] How to restart a relax calculation?

2011-11-12 Thread archieve mail
such a calculation? Thank you very much for your help. Best, Yonghong -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2012/77c1e9bd/attachment.htm

[Wien] Problem Running Parallel Job

2011-11-12 Thread Laurence Marks
Wien2k works in parallel, which means that a) The script is wrong b) You do not have mpi compiled c) Your OS/pbs is different d) Something else Without more information nobody can help you -- saying that it does not work is not enough. 2011/11/12 Chinedu Ekuma panaceamee at yahoo.com: Dear

[Wien] Problem Running Parallel Job

2011-11-12 Thread Chinedu Ekuma
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[Wien] Problem Running Parallel Job

2011-11-12 Thread Laurence Marks
There is no obvious indication that it failed. And, do not just send files. The purpose of this list is to provide advice, but you are expected to do most of the work to debug your own calculation as we have no access to your files. 2011/11/12 Chinedu Ekuma panaceamee at yahoo.com: Dear Dr.

[Wien] Problem Running Parallel Job

2011-11-12 Thread Peter Blaha
Lets start with your script: It does NOT contain a line which indicates to PBS how many cores you want to use. Eventually there is some default, at least from the dayfile I can see that you got 16 cores on a node called oliver1 (I hope, oliver1 has at least 16 cores!!) The script you have