[Wien] a question about the case.vns

[Peter Blaha]

> 	When I read the code of lapw0.F, I found the program outputs to
> the file case.vns, non-sphere potential, with the conjugate of cvalue(line
> 1284), which is defined as the xc energy in interstitial(line 1142). I
> don't understand why it don't output potential but energy in interstitial
> , and obviously potential inside MT sphere. Please tell me the lapw1
> program how to deal with this potential. Thank you very much.

Of course lapw0 puts the total potential into case.vns.

The program is still in the old f77 style, where one had to reuse
an array in order to save space (memory). Thus vkexc contains after
subroutine rean4 the total (reanalized) potential (with "zero" inside the
spheres) and NOT the xc-energy.

Sorry for these confusions.

                                      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: http://info.tuwien.ac.at/theochem/
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