[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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> > >
> > >
> > >
> > > --
> > > 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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-- 
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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