[Wien] updated email for -SP+SO case
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Oct 19 15:42:14 CEST 2017
Hello,
Sorry for interrupting you. The last email was in the draft and sent by
mistake. As I already know the solution of two queries among them.
The updated query is:
> 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?
>
>
>
The third line in case.in2 is "TETRA 0.000
(GAUSS,ROOT,TEMP,TETRA,ALL eval)". May be he adviced to replace
0.000 by 0.101. Is it?
When I initialied the case, I got two messages:
NOTE: Files for -orb (PbCrO3_fm.indm(c),inorb,dmatup/dn) must be adapted
manually
Do you want to use the new structure for SO calculations ?
(y/N)y >>> I accepted it. is it always
okay?
Bhamu
>
>>
>> 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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>>>>>>
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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
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>>>>> 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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