[Wien] Wien2k 12.1 testpara1_lapw & initso_lapw

2013-03-14 Thread Gavin Abo
OOT and run in a terminal: > > patch -b testpara1_lapw testpara1_lapw.patch > > Best regards. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130314/5b013516/attachment.htm> --

[Wien] runsp_lapw -hf -p

2013-03-14 Thread f.t...@pci.uzh.ch
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[Wien] Nonlinear optics using WIEN2k

2013-03-14 Thread Gavin Abo
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[Wien] runsp_lapw -hf -p

2013-03-14 Thread f.t...@pci.uzh.ch
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[Wien] Bug in runsp_c -eece -p

2013-03-14 Thread Laurence Marks
There is a bug which can be patched (in a way that I don't like as it is inefficient) by changing runsp_c to lapw2: if ( "$so" == "-so" ) goto lapw2c testinput $file.in2 error_input if ( -e dnlapw2.error ) rm dnlapw2.error total_exec lapw2 -up $para $vresp $in1orig #LDM change if ( $?e

[Wien] Large scale problem

2013-03-14 Thread César de la Fuente
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[Wien] Change in order of APW+lo/lo states?

2013-03-14 Thread Peter Blaha
I don't think there was any change in the last version. For "shallow semicore" states (like O-2s, -1.5 Ry) we take this as APW+lo and put a "local orbital" at higher energies. However, for "deep semicore" states (eg. at -4 Ry) we reverse the order. The philosophy is that these deep lying states

[Wien] OPTIC ERROR

2013-03-14 Thread prasenjit roy
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[Wien] runsp_lapw -hf -p

2013-03-14 Thread Saeid Jalali
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[Wien] Large scale problem

2013-03-14 Thread Peter Blaha
Divide-conquer methods need a "localized" basis set (like a short range LCAO). Plane wave methods cannot do this. One can probably do 3000 atoms/cell on a machine with 1000 cores. It depends on the type of atoms/systems. However, you should think twice about your specific system and which metho

[Wien] Change in order of APW+lo/lo states?

2013-03-14 Thread Laurence Marks
Thanks. I guess there was a change somewhere between 9.1 and 11.1 in terms of which states were APW+lo and which were lo -- I just did not notice. On Thu, Mar 14, 2013 at 4:26 AM, Peter Blaha wrote: > I don't think there was any change in the last version. > > For "shallow semicore" states (like