[Wien] parallel LAPW2 crash

2012-06-06 Thread محمد ارشد فرحان
, the scf cycle finishes without any error when executed without parallel tag please help me, Regards,M. Arshad Farhan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606

[Wien] mBJ calculation

2012-06-06 Thread Jameson Maibam
in the src_templates. Please help me to find. ? Thanks in advance Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606/1c58f9c2/attachment.htm

[Wien] mBJ calculation

2012-06-06 Thread Bakhtiar ul Haq
part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606/a332d770/attachment.htm

[Wien] x optic error

2012-06-06 Thread Peter Blaha
Here is the modified opticpara_lapw Am 05.06.2012 19:36, schrieb soumyajyoti haldar: Dear Prof. Blaha, How we can get the modified file? Will you update the file after modification in the download section of the site ? On Tue, Jun 5, 2012 at 3:56 PM, Peter Blaha pblaha at

[Wien] Strange results lapwdm

2012-06-06 Thread David Tompsett
Dear All, I have been attempting to use lapwdm to obtain the expectation value of the radial distribution of orbitals i.e. r. I have attempted the simplest case that I could think of, the hydrogen atom in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the charge lies inside the

[Wien] x optic error

2012-06-06 Thread soumyajyoti haldar
-- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606/332eec60/attachment.htm

[Wien] x optic error

2012-06-06 Thread Gavin Abo
/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606/e5fc3515/attachment.htm