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.