Re: [Wien] force difference between LAPW and PAW method

2016-01-30 Thread Laurence Marks
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

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread Laurence Marks
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. ---

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread Peter Blaha
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,

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread Pavel Ondračka
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

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread Laurence Marks
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

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread Peter Blaha
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

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread Pavel Ondračka
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 &

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread Peter Blaha
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

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread pavel.ondracka
-- 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

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread pavel.ondracka
-- 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

Re: [Wien] force difference between LAPW and PAW method

2016-01-29 Thread pavel.ondracka
-- 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