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

[Peter Blaha]

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
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------