[Wien] BerryPi

Fri Oct 27 07:33:40 CEST 2017

Dear Dr. Bhamu

In this tutorial video for optical properties with so coupling, they are
using x kgen with so symmetry. So I think we should use -so tag.
https://www.youtube.com/watch?v=lDW7cy1oZR4&t=147s

Check page no 135 of the UG to know about changing tetra.

Regards
Lokanath

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On Thu, Oct 19, 2017 at 6:53 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> Dear Lokanath,
>
> Happy Diwali!
>
> Hope you are enjoying your research at CU, TU.
>
> I am having same structure what you have in recent past.
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16508.html
>
> I have three queries and looking forward your favor.
>
> *My first query:*
>
> I am not getting  the reply submitted by   Jaroslav Hamrle
> <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Jaroslav+Hamrle%22>
> :
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html
>
> 2b) when you want mesh for optical calculations to be finer, do:
>   x kgen -so (to generate finer mesh)
>   in third line in case.in2, *change value of TETRA to be 101*                >> what does he mean by changing the value of TETRA?
>
>
> *Second:*
>
> I have PbCrO3 system with spin polarised and spin-orbit coupling.
> I am running the case with 8 8 6 (total 35) k-points.
>
>
> *Third:*
>
> my next question is:   what is mean by -s in your run script
>
> runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -s lapw1
>
>
> Do I need to increase k-mesh using "x kgen -so" or "x kgen" is sufficient?
>
>
>
> Regards
> Bhamu
>
>
>
>
> Dr. K. C. Bhamu
> National Postdoctoral Fellow,
> Physical and Materials Chemistry Division
> Mob. No.  +91-9975238952 <+91%2099752%2038952>
>
> On Fri, Jan 29, 2016 at 4:29 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> wrote:
>
>> 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 <+91%2097829%2011977>*
>>
>> 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-or
>>> thogonal-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/w
>>>>>> ien at 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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>>>>>> en at zeus.theochem.tuwien.ac.at/index.html
>>>>>> >
>>>>>> >
>>>>>> > _______________________________________________
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>>>>>>
>>>>>> _______________________________________________
>>>>>> Wien mailing list
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>>>>>> en at zeus.theochem.tuwien.ac.at/index.html
>>>>>>
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> 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 <+91%2086758%2034507>
>>>>>
>>>>> _______________________________________________
>>>>> 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/wi
>>>>> en at zeus.theochem.tuwien.ac.at/index.html
>>>>>
>>>>>
>>>>
>>>> _______________________________________________
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>>>> en at zeus.theochem.tuwien.ac.at/index.html
>>>>
>>>>
>>>
>>>
>>> --
>>> 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 <+91%2086758%2034507>
>>>
>>> _______________________________________________
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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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