[Wien] BerryPi
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Fri Jan 29 07:36:16 CET 2016
Did you see any error in x nn?
I am getting nn error in your Bi-changed structure, see below:
Commandline: *x nn *
Program input is: *"2 "*
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
1.d-5, 20)]
DSTMAX: 29.0873757300000
iix,iiy,iiz 5 5 5 52.7951900000000
52.7951900000000 131.024215000000
NAMED ATOM: Bi1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Fe1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: O 1 Z changed to IATNR+999 to determine equivalency
* ERROR !!!!!!!!!!!!!!!*
RMT( 1)=0.01000 AND RMT( 1)=0.01000
SUMS TO 0.02000 GT NNN-DIST= 0.01056
ATOM 2 Fe1 ATOM 3 O 1
RMT( 2)=1.96000 AND RMT( 3)=1.69000
SUMS TO 3.65000 LT. NN-DIST= 3.66678
ATOM 3 O 1 ATOM 2 Fe1
RMT( 3)=1.69000 AND RMT( 2)=1.96000
SUMS TO 3.65000 LT. NN-DIST= 3.66678
NN ENDS
0.0u 0.0s 0:00.08 100.0% 0+0k 0+288io 0pf+0w.
###################
I am in doubt for your this struct file as RMT for Bi is 0.01 (too
less). If we reduce RMT upto 3 it remain same and
beyond 3% it become zero. So I (not as an expert) guess, there is
something wrong in your struct file.
In your original file RMT is 2.39.
I suggest plz focus on RMT for Bi in new structure.
Hope you now know the source of error.
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 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
>> >
>> > _______________________________________________
>> > 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
>> >
>> >
>> > _______________________________________________
>> > 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
>>
>> _______________________________________________
>> 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
>>
>
>
>
> --
> 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
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160129/accf8c6f/attachment.html>
More information about the Wien
mailing list