Queries about input and output files, running specific calculations, etc.
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Danny
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#1
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by Danny » Mon Mar 29, 2010 1:32 pm
dear all,
When reading the VASP manual on the LASPH-tag(
here ) I got confused.
It says:
Default .FALSE.
...
For VASP.5.X the aspherical contributions are properly accounted for in the Kohn-Sham potential as well. This is essential for accurate total energies and band structure calculations for f-elements (e.g. ceria), all 3d-elements (transition metal oxides), and magnetic atoms in the 2nd row (B-F atom).
*
Does this mean that there are new potentials (POTCAR-files) for VASP.5.X? If so, what is the generation date of the most recent potentials I should look for.
OR
* does this mean that for VASP.5.X the default value is true instead of false?
thx,
Danny
<span class='smallblacktext'>[ Edited ]</span>
Last edited by
Danny on Mon Mar 29, 2010 1:32 pm, edited 1 time in total.
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forsdan
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#2
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by forsdan » Mon Mar 29, 2010 1:40 pm
Neither. If you read the manual again, you will see that in VASP4.6 the contributions were only included in the total energy after self-consistency has been reached (if LASPH = .TRUE.), while in VASP5.2 the corrections are included in the Kohn-Sham potential during self-consistency (if LASPH = .TRUE.). The default in both VASP versions are LASPH = .FALSE.
Cheers,
/Dan
Last edited by
forsdan on Mon Mar 29, 2010 1:40 pm, edited 1 time in total.
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Danny
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#3
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by Danny » Mon Mar 29, 2010 2:01 pm
thanks, for setting that straight.
At first glance I also interpreted it that way, but if you read it a few times you start wondering if ppl might not have intended it to mean something different...and you end up posting here
cheers
Danny
Last edited by
Danny on Mon Mar 29, 2010 2:01 pm, edited 1 time in total.