> In my previous calculations using Procedure 2, for the first Rmt*Kmax, I
> used the switch '-in1new 3', and for the subsequent Rmt*Kmax, I did not use
> the switch but used the *.in1 file with new energy parameters, El,
This is something you must not do! Use the same scheme everywhere. In
particular when using -in1new, you MUST use it all the time OR switch back
to the old in1 file (either manually or using ONCE -in1old) The new in1
file is good ONLY for the current calculation, while it is totally
inappropriate for others.
> In fact, the new energy parameters are not so different from the default
> ones:
> Default new
> globle 0.3 0.12
> 0 0.3 0.035
> 1 0.3 0.175
> 1 -5.36 -4.173
> 2 0.3 0.229
The original in1 file "adapt" the energies internally. I.e. even when you
find in case.in1 a value of -5.36 for the semicore p-state, it actually
performs a "search" (see UG) and uses a quite different value (check the
scf file!!!). On the other hand, the "new" in1 file puts the energies
according to a DOS analysis for the present case and fixes the energies at
a particular value. This should be a good one for the present case, but
usually is inadequate for any other case.
Regards
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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