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.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.
>
> 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 <oru...@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 <kcbham...@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.patra...@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
>
> _______________________________________________
> Wien mailing list
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> SEARCH the MAILING-LIST at:
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