[Wien] (no subject)

Dear All Please help me, i am doing initialization but i get this error   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)                 5: LSDA                11: WC-GGA (Wu-Cohen 2006)                19: PBEsol-GGA (Perdew etal. 2008) 13   SELECT ENERGY to separate core and valence

Re: [Wien] (no subject)

2 possible sources of error: a) Your struct file is wrong. What are your RMT radii ? Are the distances (case.outputnn) in agreement with experiment ?? b) your case.inst file is wrong since you started once with a wrong structure. rm Ce2PdIn8.inst; then do the initialization again. On

Re: [Wien] (no subject)

Thanks Sir Peter Blaha for the reply... Ok i will try again On Monday, March 24, 2014 10:34 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: 2 possible sources of error: a) Your struct file is wrong.  What are your RMT radii ? Are the distances (case.outputnn) in agreement with

[Wien] Restoring a MSR1a

+ Dear Wien2k user, I have a converged MSR1a calculation of a single water molecule on top of a partly free (partly frozen) surface while the initial distance between them is d1, I want to recalculate exactly the same job

Re: [Wien] Restoring a MSR1a

Changing the initial distance to d2 is of course possible without starting from the beginning. The only restriction is that the symmetry must not change. So in case you did put the H2O molecule in a special way to preserve some symmetry, you must keep this. If H2O was anyway in a very general

[Wien] DEADLINES THIS WEEK: WIEN2k workshop and ICAMM 2014 conference

Dear Colleagues, The third edition of the ICAMM conference (International Conference on Advanced Materials Modelling) will be held at the Institut des Matériaux Jean Rouxel (IMN), Nantes, France, from Monday, July 7th to Wednesday, July 9th, 2014. In connection to this event, the 21st WIEN2k