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

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] BerryPi

Did you change only the position ? That might be the cause of your troubles. you also need to have the correct symmetry (space group) for the new structure ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you

Re: [Wien] Comparison between ab inito calculation and "measurement" result

Dear Seongjae,   In addition to what Martin has written, I would like to point out that the difference between  the description of a crystal at 0 Kelvin and the same crystal at a room temperature of 300 K corresponds to the difference between two  approximations in solid state physics

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. 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] BerryPi

What you need it to shift both position i.e. 0.5 to 0.501 and 0. to 0.0010. Problem will be solved. regards *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob.

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

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

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

Maybe one should use in VASP also a PAW potential which has Si-2p as valence. On 01/29/2016 12:47 PM, pavel.ondra...@email.cz wrote: -- Původní zpráva -- Od: Peter Blaha Komu: A Mailing list for WIEN2k users

Re: [Wien] Initialization with spin-orbit

Thanks, Prof. Blaha. Fhokrul From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Thursday, January 28, 2016 1:16 PM To: A Mailing list for WIEN2k users

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

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

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

-- Původní zpráva -- Od: Peter Blaha Komu: A Mailing list for WIEN2k users Datum: 29. 1. 2016 12:18:58 Předmět: Re: [Wien] force difference between LAPW and PAW method "If the disordered compound goes metallic ???

Re: [Wien] BerryPi

Dear Fecher and Bhamu, I also think that the error is due to the symmetry after changing the struct file. But the tutorial says ''Do not rerun the init_lapw as it may realize a higher symmetry. The intention is to keep symmetry unchanged between subsequent runs''. Just check the 3rd and 4 points

Re: [Wien] BerryPi

Hello Lokanath I did a mistake in my previous mail regarding rmt issue. Your RMT is ok (I did a mistack in compilation). your *x nn* gives error so definitely something is wrong with struct file. *Experts may help you.* regards Bhamu On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <

[Wien] force difference between LAPW and PAW method

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

[Wien] Need your help

Dear All Can we calculate Poloran in wien2k? if yes, please guide me how to calculate it. Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

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

-- Původní zpráva -- Od: Laurence Marks Komu: A Mailing list for WIEN2k users 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

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

-- Původní zpráva -- Od: Peter Blaha Komu: A Mailing list for WIEN2k users Datum: 29. 1. 2016 12:56:20 Předmět: Re: [Wien] force difference between LAPW and PAW method "Maybe one should use in VASP also a PAW

Re: [Wien] BerryPi

Just a small addition: It is a “must" to start with the least symmetric structure first. This implies that you need to introduce displacements, init_lapw, run(sp)_lapw, berrypy and then bring atoms back to the high symmetry position, dstart (-up/-dn), run(sp)_lapw, berrypi. In your structure