[Wien] Total energy of invidual atoms for the purpose of Cohesive energy

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Jun 22 14:11:18 CEST 2005


Two short questions:

Could you run any example with WIEN2k ? For instance the TiC example in the UG?

What is the content of    lapw0.error; case.output0, case.outputd, case.clmsum



> I am trying to calculate total energy of individual atoms for the purpose of cohesive energy like Gallium. For this
> purpose,I have read mailing list and FAQ about the calculation of total energy of individual atoms and following the
> instructions given in FAQ and mailing list. I have tried this calculation many times.Some I took lattice parameter
> 17.00 Bohr and some time about 30 bohr but every time after intialization,when I click run SCF, at once message of "BAD
> HEADER" appears and calculation stops with errors in LAPW0 file. Please guide me how I proceed and fix my problem.
>  
> Thanking in Advance
> Rashid. Ahmed
> 
> 


                                      P.Blaha
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