[Wien] BerryPi

Fri Jan 29 11:59:36 CET 2016

What you need it to shift both position i.e. 0.50000 to 0.5010000 and
0.00000000 to 0.00100000.

Problem will be solved.

regards

*------------------------------------------------Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. No.  +91-9782911977*

On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra <lokanath.patra007 at gmail.com
> wrote:

> 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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>>>> >
>>>> >
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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
>
> _______________________________________________
> 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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