[Wien] BerryPi

[lokanath patra]

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>
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> 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> 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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>>
>>
>>
>> --
>> 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
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
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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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