Re: [Wien] BerryPi

2016-01-30 Thread lokanath patra 
Dear Oleg,

Here I am listing the result

:BAN00034:  340.2210690.307010  1.
:BAN00035:  350.2463190.307010  1.
:BAN00036:  360.2688320.335387  1.
:BAN00037:  370.2843330.339720  1.
:BAN00038:  380.3035260.345742  1.
:BAN00039:  390.3184700.383233  1.
:BAN00040:  400.3243830.388931  1.
:BAN00041:  410.3616690.412751  1.
:BAN00042:  420.3868300.422636  1.
:BAN00043:  430.5354300.570228  0.88992023
:BAN00044:  440.5365260.576437  0.13433882
:BAN00045:  450.5535270.582444  0.
:BAN00046:  460.5682560.585172  0.
:BAN00047:  470.5723390.596519  0.
:BAN00048:  480.5723390.604896  0.
:BAN00049:  490.6236560.699132  0.
:BAN00042:  420.3122230.353933  1.
:BAN00043:  430.3248150.359415  1.
:BAN00044:  440.3331620.375854  1.
:BAN00045:  450.3521200.381727  1.
:BAN00046:  460.3521200.391737  1.
:BAN00047:  470.3911940.435997  1.
:BAN00048:  480.4003320.435997  1.
:BAN00049:  490.4138160.516497  1.
:BAN00050:  500.4138160.516497  1.
:BAN00051:  510.4964440.603847  0.88561301
:BAN00052:  520.5164970.603974  0.09045336
:BAN00053:  530.6728400.832567  0.
:BAN00054:  540.7121050.832567  0.
:BAN00055:  550.7638370.869655  0.
:BAN00056:  560.8068160.894698  0.
:BAN00057:  570.8278470.894698  0.
:BAN00034:  340.2210800.307021  1.
:BAN00035:  350.2463300.307021  1.
:BAN00036:  360.2688430.335401  1.
:BAN00037:  370.2843440.339732  1.
:BAN00038:  380.3035360.345754  1.
:BAN00039:  390.3184820.383243  1.
:BAN00040:  400.3243940.388944  1.
:BAN00041:  410.3616800.412761  1.
:BAN00042:  420.3868400.422646  1.
:BAN00043:  430.5354230.570222  0.88968694
:BAN00044:  440.5365200.576432  0.13424669
:BAN00045:  450.5535220.582439  0.
:BAN00046:  460.5682500.585166  0.
:BAN00047:  470.5723350.596516  0.
:BAN00048:  480.5723350.604893  0.
:BAN00049:  490.6236500.699132  0.

So if i have understood you, I have to rerun init_lapw after the
displacement.

Thanks


On Sat, Jan 30, 2016 at 4:48 AM, Oleg Rubel  wrote:

> 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 alpha and beta are 90 deg. If you are interested in
> Z*(3,3) (i.e., along Z axis) then there is no need to worry about
> nonorthogonality of lattice vectors, similar to
> https://github.com/spichardo/BerryPI/wiki/Tutorial-4:-Polarization-in-GaN
>
> Please be cautious with the band occupancy. Can you list the results of
> “grep :BAN *scf”? If the structure is metallic, berrypi cannot be continued.
>
> Oleg
>
> > On Jan 29, 2016, at 05:59, Dr. K. C. Bhamu  wrote:
> >
> > 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 Physics
> > Goa University, Goa-403 206
> > India
> > Mob. No.  +91-9782911977
> >
> > On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra <
> lokanath.patra...@gmail.com> wrote:
> > 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 of the link.
> >
> https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors
> >
> > Thanks.
> >
> >
> > On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu 
> wrote:
> > 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 <
> lokanath.patra...@gmail.com> wrote:
> > Dear Dr Bhamu,
> > Actually I have already searched for that. But as  I am changing the
> position of an atom, I guess the symmetry breaks and the error comes. With
> the struct file with unchanged atomic position, it runs fine.
>

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

2016-01-30 Thread Laurence Marks 
I would expect there to be slight differences in the energy versus cell for
the two approaches, which could easily lead to forces.

That said, I doubt that the forces will have any effect on what you are
trying to calculate. Do a simple test such as a small TiO2 supercell and
displace an O.

---
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
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Jan 29, 2016 10:04, "pavel.ondra...@email.cz" 
wrote:

>
> -- 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 two - minimize the energy
> w.r.t. size?
>
>
> The absolute cell size was fixed (same in both softwares of course) and
> was calculated using experimental densities for the mixtures. No
> minimization with respect to cell volume was done, however I would expect
> it to be near equilibrium. My main goal with those cells is to calculate
> the XPS shifts of O1s peak (using the slater transition state method) to
> help in evaluation of some experimental XPS data, so I wanted to stick with
> the experimental densities.
>
>
> Would some stress in the cell explain the difference between the methods?
>
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