[Wien] BerryPi
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Oct 19 15:23:24 CEST 2017
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
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*
>
> 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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>>>>> >
>>>>> >
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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/wi
>>>> en at 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/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
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