[Wien] re-useing previous charge density gives strange total energy

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Tue Oct 14 08:11:18 CEST 2003


> 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
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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