hem.tuwien.ac.at>
> Datum: 29. 1. 2016 13:34:23
> Předmět: Re: [Wien] force difference between LAPW and PAW method
>
> Did you check the absolute cell size for the two - minimize the energy
> w.r.t. size?
>
>
> The absolute cell size was fixed (same in both softwares of
Did you check for lattice parameter changes? A relatively small change for
a single unit cell can translate to something larger. Unfortunately you
need a reference compound, which is not so simple in your case. Perhaps
test SiO2, TiO2 & a few simple similar compounds with the PAW & Wien2k.
---
If the disordered compound goes metallic ??? it could be a problem. The
default WIEN2k is using TETRA, while VASP uses a large broadening.
Again, forget the 400 eV of the PAW calculation. It has NOTHING to do
with our RKmax and our basis sets are usually more efficient.
In any case,
Peter Blaha píše v Pá 29. 01. 2016 v 11:43 +0100:
> This looks fairly large.
>
> I do NOT understand your statement of using "the same RKMAX" ???
> PAW does not have RKMAX and their KMAX has NOTHING to do with ours.
> What was your RKMAX and what are youre sphere sizes ???
Sorry, the right word
Did you check the absolute cell size for the two - minimize the energy
w.r.t. size?
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
ien.ac.at>
Datum: 29. 1. 2016 12:18:58
Předmět: Re: [Wien] force difference between LAPW and PAW method
If the disordered compound goes metallic ??? it could be a problem. The
default WIEN2k is using TETRA, while VASP uses a large broadening.
The resulting structure has gap at least as l
Laurence Marks píše v Pá 29. 01. 2016 v 04:22 -0600:
> Did you check for lattice parameter changes? A relatively small
> change for a single unit cell can translate to something larger.
> Unfortunately you need a reference compound, which is not so simple
> in your case. Perhaps test SiO2, TiO2 &
This looks fairly large.
I do NOT understand your statement of using "the same RKMAX" ???
PAW does not have RKMAX and their KMAX has NOTHING to do with ours.
What was your RKMAX and what are youre sphere sizes ???
k-mesh: not only the grid is important ! As far as I know, VASP usually
uses a
-- Původní zpráva --
Od: Peter Blaha <pbl...@theochem.tuwien.ac.at>
Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Datum: 29. 1. 2016 12:18:58
Předmět: Re: [Wien] force difference between LAPW and PAW method
"If the disordered compo
Dear Wien2k mailing list,
I've been doing some calculation on a moderately large (around 100
atoms) amorphous-like SixTi1-xO2 cells produced by simulated annealing
MD in a PAW software. According to my colleague who did the final force
relaxation, the residual forces on atoms should be around 0.5
-- Původní zpráva --
Od: Laurence Marks <laurence.ma...@gmail.com>
Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Datum: 29. 1. 2016 13:34:23
Předmět: Re: [Wien] force difference between LAPW and PAW method
"
Did you check the a
-- Původní zpráva --
Od: Peter Blaha <pbl...@theochem.tuwien.ac.at>
Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Datum: 29. 1. 2016 12:56:20
Předmět: Re: [Wien] force difference between LAPW and PAW method
"Maybe one should use i
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