[Wien] BerryPi

[lokanath patra]

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> 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> 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
> >
> > On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <
> 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
> >
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> >
> >
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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
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