[Wien] BerryPi

[Oleg Rubel]

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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