[Wien] LAPW Crashes-Please help

[Alex Animalu]

Dear All,
I am using Wienk-2012 version and my structure is triclinic which does not even complete one cycle as it crashes in the lapw1 with error "no energy limit found for L = 0". It doesn't even specify for which of the atoms this occurs. I have searched the mailing list and tried every suggestions, none helped. Obvious reasons for this has mainly be linked to the structure file. Kindly see as attached my struct file. I have one question here. As it is stated in the UG, heavier atoms should have bigger RMT. This is not the case in this structure file which I obtained using setrmt. For instance, that for Pt is far less than that for O.

Please your kindly help will be highly appreciated.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130531/57a76c24/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CaPtAsFe.struct
Type: application/octet-stream
Size: 7956 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130531/57a76c24/attachment.dll>