[Wien] restoring a calculation with different: k-mesh, RKmax and XC-pot

[Peter Blaha]

Yes, changing parameters or checking convergence is as easy as you 
indicated below.

For XC-potentials just change case.in0 (note, the number is given in 
fixed format, i.e. you must retain the proper column for the numbers!)

PS: As was mentioned many times before: a "case" should always be 
initialized only ONCE, i.e. never run init_lapw again.

Ricardo Faccio schrieb:
> Dear Wien users
>     I am performing a series of calculations for a particular system. I want 
> to study the convergence of this system studying total energy against: basis 
> size, kpoint sampling, XC-potential. Since I have a previous calculation for 
> this system I want to know which files I need to modify in order to perform 
> the scf using the previous charge-density.
>     For example, in the case of k-sampling we only need to execute kgen, and 
> then run_lapw; for RKmax I need to modify cas.in1(c) (Is it right?). But 
> what about XC-potential (only edit case.in0)? Which files do I need to 
> modify in each case?
>     Thanks in advance

-- 

                                       P.Blaha
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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: 
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