[Wien] EFG

2011-05-27 Thread Rocquefelte
After the SCF cycles, you have to do: x lapw2 -efg (plus other options if necessary -sp -c ...) to obtain the EFG values of all the atoms. See the userguide for more details (Lapw2 section). Regards Xavier Le 26/05/2011 23:54, vandao at urisan.tche.br a ?crit : Dear Users I'm in doubt

[Wien] EFG

2011-05-27 Thread Stefaan Cottenier
I'm in doubt with EFG, I have three different atoms in the calculations. But I only get the EFG of an atom. Even when I use the option or EFG001 EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10 ** 21 V / m ** 2 Your atom nrs. 1 and 3 are probably on high-symmetry

[Wien] electron density plot

2011-05-27 Thread shameem banu
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