[Wien] (no subject)

2012-05-04 Thread ben amara imen
can't choose the type which i want In my case, i like to enter the lattice type P.What can i do? have you any suggestion? thanks in advance -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2012

[Wien] (no subject)

2012-05-04 Thread Laurence Marks
By default WIEN2k always chooses the cell with the highest symmetry for accuracy and speed issues. Hence if you have a hexagonal structure, it will choose a hexagonal cell. It does not therefore make sense to use P; there has to be some physical justification which you will have to explain (and the

[Wien] lapw1 error in parallel mode

2012-05-04 Thread Debojyoti Mukherjee
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[Wien] lapw1 error in parallel mode

2012-05-04 Thread Peter Blaha
Check it out in $WIENROOT. It is present there. Most likely, on your remote computer you do not have access (PATH) to the wien-root directory or your $PATH variable is not set (ssh-daemon options) Sometimes you can create in your .ssh directory a file called: config and put: SendEnv * into it

[Wien] warning in the first iteration

2012-05-04 Thread Peter Blaha
No problem. Results should be fine. Am 04.05.2012 02:51, schrieb Yundi Quan: > Dear Sir/Madam, > I'm using WIEN2k_11. My material has 3d electrons. So I used APW+lo > for valence electrons. I got a warning message at the first iteration. > As I understand it, I need to change energy parameters in