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.patra...@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 <oru...@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 <kcbham...@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.patra...@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 <kcbham...@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.patra...@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 <oru...@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 <kcbham...@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.patra...@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
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> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > SEARCH the MAILING-LIST at:  
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> > >
> > >
> > > _______________________________________________
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> >
> > _______________________________________________
> > 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
> >
> > _______________________________________________
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:  
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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
> >
> > _______________________________________________
> > Wien mailing list
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> >
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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
> _______________________________________________
> Wien mailing list
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> SEARCH the MAILING-LIST at:  
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