[Wien] BerryPi
lokanath patra
lokanath.patra007 at gmail.com
Mon Feb 1 06:14:24 CET 2016
Dear Oleg,
Thanks a lot. I can find my mistake now. I will try for an insulator.
On Mon, Feb 1, 2016 at 6:17 AM, Oleg Rubel <orubel at lakeheadu.ca> wrote:
> Well, the fractional occupancies indicate that this is a metal. I afraid
> you cannot proceed with he effective charge calculation. BerryPI implies
> the presence of a band gap.
>
> > So if i have understood you, I have to rerun init_lapw after the
> displacement.
>
> Not quite, you need to change the order and start with the distorted
> structure (similar to
> https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors).
> Again, it makes sense only if it is not a metal. Even a semimetal works
> with a shifted k-mesh.
>
>
> Oleg
>
> > On Jan 31, 2016, at 2:03 AM, lokanath patra <lokanath.patra007 at gmail.com>
> wrote:
> >
> > Dear Oleg,
> >
> > Here I am listing the result
> >
> > :BAN00034: 34 0.221069 0.307010 1.00000000
> > :BAN00035: 35 0.246319 0.307010 1.00000000
> > :BAN00036: 36 0.268832 0.335387 1.00000000
> > :BAN00037: 37 0.284333 0.339720 1.00000000
> > :BAN00038: 38 0.303526 0.345742 1.00000000
> > :BAN00039: 39 0.318470 0.383233 1.00000000
> > :BAN00040: 40 0.324383 0.388931 1.00000000
> > :BAN00041: 41 0.361669 0.412751 1.00000000
> > :BAN00042: 42 0.386830 0.422636 1.00000000
> > :BAN00043: 43 0.535430 0.570228 0.88992023
> > :BAN00044: 44 0.536526 0.576437 0.13433882
> > :BAN00045: 45 0.553527 0.582444 0.00000000
> > :BAN00046: 46 0.568256 0.585172 0.00000000
> > :BAN00047: 47 0.572339 0.596519 0.00000000
> > :BAN00048: 48 0.572339 0.604896 0.00000000
> > :BAN00049: 49 0.623656 0.699132 0.00000000
> > :BAN00042: 42 0.312223 0.353933 1.00000000
> > :BAN00043: 43 0.324815 0.359415 1.00000000
> > :BAN00044: 44 0.333162 0.375854 1.00000000
> > :BAN00045: 45 0.352120 0.381727 1.00000000
> > :BAN00046: 46 0.352120 0.391737 1.00000000
> > :BAN00047: 47 0.391194 0.435997 1.00000000
> > :BAN00048: 48 0.400332 0.435997 1.00000000
> > :BAN00049: 49 0.413816 0.516497 1.00000000
> > :BAN00050: 50 0.413816 0.516497 1.00000000
> > :BAN00051: 51 0.496444 0.603847 0.88561301
> > :BAN00052: 52 0.516497 0.603974 0.09045336
> > :BAN00053: 53 0.672840 0.832567 0.00000000
> > :BAN00054: 54 0.712105 0.832567 0.00000000
> > :BAN00055: 55 0.763837 0.869655 0.00000000
> > :BAN00056: 56 0.806816 0.894698 0.00000000
> > :BAN00057: 57 0.827847 0.894698 0.00000000
> > :BAN00034: 34 0.221080 0.307021 1.00000000
> > :BAN00035: 35 0.246330 0.307021 1.00000000
> > :BAN00036: 36 0.268843 0.335401 1.00000000
> > :BAN00037: 37 0.284344 0.339732 1.00000000
> > :BAN00038: 38 0.303536 0.345754 1.00000000
> > :BAN00039: 39 0.318482 0.383243 1.00000000
> > :BAN00040: 40 0.324394 0.388944 1.00000000
> > :BAN00041: 41 0.361680 0.412761 1.00000000
> > :BAN00042: 42 0.386840 0.422646 1.00000000
> > :BAN00043: 43 0.535423 0.570222 0.88968694
> > :BAN00044: 44 0.536520 0.576432 0.13424669
> > :BAN00045: 45 0.553522 0.582439 0.00000000
> > :BAN00046: 46 0.568250 0.585166 0.00000000
> > :BAN00047: 47 0.572335 0.596516 0.00000000
> > :BAN00048: 48 0.572335 0.604893 0.00000000
> > :BAN00049: 49 0.623650 0.699132 0.00000000
> >
> > So if i have understood you, I have to rerun init_lapw after the
> displacement.
> >
> > Thanks
> >
> >
> > On Sat, Jan 30, 2016 at 4:48 AM, Oleg Rubel <orubel at lakeheadu.ca> wrote:
> > 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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> > > >
> > > >
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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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> > >
> > >
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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
> > _______________________________________________
> > Wien mailing list
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> > SEARCH the MAILING-LIST at:
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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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