date:20120314

[Wien] external potential inside the muffin-tin sphere

2012-03-14 Thread Rocquefelte

list >> Wien at zeus.theochem.tuwien.ac.at >> <mailto:Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120314/33153045/attachment.htm>

[Wien] external potential inside the muffin-tin sphere

2012-03-14 Thread Rocquefelte

at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120314/64b9df49/attachment.htm>

[Wien] TELNES3 with spin

2012-03-14 Thread Peter Blaha

Checkout the w2web interface: You should use x qtl -telnes -up/dn Am 14.03.2012 14:58, schrieb Che Seabourne: > Dear all, > > I would just like to confirm methodology (and indeed feasibility) of doing > TELNES3 calculations after running runsp_lapw type calculations. x lapw1 -dn; > x lapw1 -up

[Wien] (no subject)

2012-03-14 Thread Saba Sabeti

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[Wien] TELNES3 with spin

2012-03-14 Thread Che Seabourne

ien/attachments/20120314/d4b74198/attachment.htm>

[Wien] external potential inside the muffin-tin sphere

2012-03-14 Thread Yundi Quan

estern.edu 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > ___ > Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120314/eb4d439e/attachment.htm>

[Wien] Telnes3 compilation

2012-03-14 Thread aeljar...@el.ub.edu

Dear Drs Blaha and Abo, thank you both for your help and explanations, the fix Dr. Abo proposed fixed my compilation. Greetings, Alberto Eljarrat. > If adding the following line to your Compiler options removes any of the > error messages, please let me know: > > -ffree-line-length-none > > On

[Wien] external potential inside the muffin-tin sphere

2012-03-14 Thread Yundi Quan

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[Wien] Telnes3 compilation

2012-03-14 Thread Peter Blaha

Please check previous posting on TELNES3. It was discussed and solved before. gfortran supports only lines with some limited length. This leads to those errors. You have to break these lines into two with a continuation character. The new release should have fixed this. Am 13.03.2012 10:07, sch

[Wien] the effec of the volume optimization on the magnetic configuration

2012-03-14 Thread Fecher, Gerhard

yes, indeed and the experiment tells that this is right, pressure may change the magnetic state, of course in many cases it needs to be high to change the Volume considerably. Check the literature what happens with the magnetic states under pressure. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitch