[Wien] w2web single prog instgen_lapw

2012-04-02 Thread Ong Phuong Khuong (IHPC)
lose its contents to any other person. Thank you. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/74e1eec4/attachment.htm>

[Wien] w2web single prog instgen_lapw

2012-04-02 Thread Gavin Abo
recipient, please delete it and notify us immediately. Please > do not copy or use it for any purpose, or disclose its contents to any > other person. Thank you. > > > ___ > 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/20120402/43428e2c/attachment.htm>

[Wien] w2web single prog instgen_lapw

2012-04-02 Thread Peter Blaha
I can confirm this bug and also the proposed solution in executer.pl (of course, only if prog=instgen set the precmd to blank): if ("$FORM{'prog'}" =~ m/^instgen/) { $FORM{'precmd'} = ''; } Thanks Am 02.04.2012 06:35, schrieb Gavin Abo: > In WIEN2k_11.1 (Release 14/6/2011), can som

[Wien] Optimization of hexagonal lattice

2012-04-02 Thread Souheyla Mamoun
optimization with relaxation, please? ? Souheyla? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/0768214d/attachment.htm>

[Wien] Optimization of hexagonal lattice

2012-04-02 Thread Laurence Marks
n with relaxation, please? > > > Souheyla > > > > ___ > 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: &l

[Wien] Error LAPW0

2012-04-02 Thread Antonio Vanderlei dos Santos - Fisica
Unknown Unknown Unknown lapw0 081339B0 Unknown Unknown Unknown lapw0 08048161 Unknown Unknown Unknown > stop error Can someone help me. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/a9

[Wien] Error LAPW0

2012-04-02 Thread Laurence Marks
Almost certain you have a mistake in your struct file -- 28x28x205 unit cell!. This is much to big for lapw0 without mpi. 2012/4/2 Antonio Vanderlei dos Santos - Fisica : > > > > > Dear Users > When the squeegee sequinte structure. > > sb2te3 > > R LATTICE,NONEQUIV.ATOMS: 3166_R-3m > > MODE OF CAL

[Wien] Error LAPW0

2012-04-02 Thread Antonio Vanderlei dos Santos - Fisica
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[Wien] Error LAPW0

2012-04-02 Thread Laurence Marks
m.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/20120402/1a8355c5/attachment.htm>

[Wien] Error LAPW0

2012-04-02 Thread Antonio Vanderlei dos Santos - Fisica
zeus.theochem.tuwien.ac.at [2] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien [3] http://www.numis.northwestern.edu [4] mailto:vandao at urisan.tche.br -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/b93fa124/attachment.htm>

[Wien] LDA+U

2012-04-02 Thread Haranath Ghosh
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