[Wien] BerryPi

[lokanath patra]

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 <kcbhamu85 at gmail.com>
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.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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