[Wien] BerryPi

[Fecher, Gerhard]

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 have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von lokanath patra [lokanath.patra007 at gmail.com]
Gesendet: Freitag, 29. Januar 2016 08:39
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] BerryPi

I just followed the tutorial of Born effective charge. According to that, we have to initialize the calculation for the unchanged material. Then we have to change the position and den we have to initialize the electron density only i.e. ''x dstart''. They have mentioned not to rerun init_lapw . So I initialized only the electron density and got the error.

Thanks.

On Fri, Jan 29, 2016 at 12:13 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto:kcbhamu85 at gmail.com>> wrote:
One more thing: I dont know how to calculate born effective charge. But you see your new struct file there are 6 position for Bi, 6 position for O and 2 for Fe. So new composition is 3:1:3 while in original it is 1:1:3.

So look on the new struct file, how you changing position of Bi and why rmt get reduced.

regards
Bhamu




On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <lokanath.patra007 at gmail.com<mailto:lokanath.patra007 at 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.

Dear Oleg Rubel,

Here I am attaching the two struct files used in “initial” calculation and after the displacement is introduced.

Thanks.

On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel <orubel at lakeheadu.ca<mailto:orubel at lakeheadu.ca>> wrote:
Would it be possible to attach the structure files used in “initial” calculation and after the displacement is introduced?

Thank you
Oleg

> On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto:kcbhamu85 at gmail.com>> wrote:
>
> Dear Lokanath
>
> Your error is wellknown if you search mailing list.
> You may try : https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html
>
> Some time ago I got same error and by compiling SRC_hf agin I overcome the error.
>
> 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<tel:%2B91-9782911977>
>
> On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <lokanath.patra007 at gmail.com<mailto:lokanath.patra007 at gmail.com>> wrote:
> Dear Users,
>
> I am trying to calculate born effective charge for Bi atom in BiFeO3. I followed the tutorial for GaAs as BiFeO3 is having non orthogonal lattice vectors. I used berrypi with -s option as it consists of magnetic ion. But after changing the position of Bi atom by 0.001, when I put the command ''x dstart'' to initialize the electron density, it is showing 'rot-def' error. Please help.
>
> Thanks in advance.
>
> --
> Lokanath Patra
> Ph.D Scholar
> Dept. of Physics
> School of Applied and Basic Sciences
> Central University of Tamil Nadu
> Thiruvarur
> Tamil Nadu - 610101
> Ph no - +91-8675834507<tel:%2B91-8675834507>
>
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--
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507<tel:%2B91-8675834507>

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--
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507