[Wien] BerryPi

Sat Jan 30 00:18:00 CET 2016

Just a small addition: It is a “must" to start with the least symmetric structure first. This implies that you need to introduce displacements, init_lapw, run(sp)_lapw, berrypy and then bring atoms back to the high symmetry position, dstart (-up/-dn), run(sp)_lapw, berrypi.

In your structure alpha and beta are 90 deg. If you are interested in Z*(3,3) (i.e., along Z axis) then there is no need to worry about nonorthogonality of lattice vectors, similar to https://github.com/spichardo/BerryPI/wiki/Tutorial-4:-Polarization-in-GaN

Please be cautious with the band occupancy. Can you list the results of “grep :BAN *scf”? If the structure is metallic, berrypi cannot be continued.

Oleg

> On Jan 29, 2016, at 05:59, 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 Physics
> Goa University, Goa-403 206
> India
> Mob. 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-orthogonal-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/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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> 
> -- 
> 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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> 
> 
> 
> -- 
> 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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