<div dir="ltr"><div>Dear Oleg,<br><br></div>Thanks a lot. I can find my mistake now. I will try for an insulator.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 1, 2016 at 6:17 AM, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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.<br>
<span class=""><br>
> So if i have understood you, I have to rerun init_lapw after the displacement.<br>
<br>
</span>Not quite, you need to change the order and start with the distorted structure (similar to <a href="https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors" rel="noreferrer" target="_blank">https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors</a>). Again, it makes sense only if it is not a metal. Even a semimetal works with a shifted k-mesh.<br>
<span class="HOEnZb"><font color="#888888"><br>
<br>
Oleg<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
> On Jan 31, 2016, at 2:03 AM, lokanath patra <<a href="mailto:lokanath.patra007@gmail.com">lokanath.patra007@gmail.com</a>> wrote:<br>
><br>
> Dear Oleg,<br>
><br>
> Here I am listing the result<br>
><br>
> :BAN00034: 34 0.221069 0.307010 1.00000000<br>
> :BAN00035: 35 0.246319 0.307010 1.00000000<br>
> :BAN00036: 36 0.268832 0.335387 1.00000000<br>
> :BAN00037: 37 0.284333 0.339720 1.00000000<br>
> :BAN00038: 38 0.303526 0.345742 1.00000000<br>
> :BAN00039: 39 0.318470 0.383233 1.00000000<br>
> :BAN00040: 40 0.324383 0.388931 1.00000000<br>
> :BAN00041: 41 0.361669 0.412751 1.00000000<br>
> :BAN00042: 42 0.386830 0.422636 1.00000000<br>
> :BAN00043: 43 0.535430 0.570228 0.88992023<br>
> :BAN00044: 44 0.536526 0.576437 0.13433882<br>
> :BAN00045: 45 0.553527 0.582444 0.00000000<br>
> :BAN00046: 46 0.568256 0.585172 0.00000000<br>
> :BAN00047: 47 0.572339 0.596519 0.00000000<br>
> :BAN00048: 48 0.572339 0.604896 0.00000000<br>
> :BAN00049: 49 0.623656 0.699132 0.00000000<br>
> :BAN00042: 42 0.312223 0.353933 1.00000000<br>
> :BAN00043: 43 0.324815 0.359415 1.00000000<br>
> :BAN00044: 44 0.333162 0.375854 1.00000000<br>
> :BAN00045: 45 0.352120 0.381727 1.00000000<br>
> :BAN00046: 46 0.352120 0.391737 1.00000000<br>
> :BAN00047: 47 0.391194 0.435997 1.00000000<br>
> :BAN00048: 48 0.400332 0.435997 1.00000000<br>
> :BAN00049: 49 0.413816 0.516497 1.00000000<br>
> :BAN00050: 50 0.413816 0.516497 1.00000000<br>
> :BAN00051: 51 0.496444 0.603847 0.88561301<br>
> :BAN00052: 52 0.516497 0.603974 0.09045336<br>
> :BAN00053: 53 0.672840 0.832567 0.00000000<br>
> :BAN00054: 54 0.712105 0.832567 0.00000000<br>
> :BAN00055: 55 0.763837 0.869655 0.00000000<br>
> :BAN00056: 56 0.806816 0.894698 0.00000000<br>
> :BAN00057: 57 0.827847 0.894698 0.00000000<br>
> :BAN00034: 34 0.221080 0.307021 1.00000000<br>
> :BAN00035: 35 0.246330 0.307021 1.00000000<br>
> :BAN00036: 36 0.268843 0.335401 1.00000000<br>
> :BAN00037: 37 0.284344 0.339732 1.00000000<br>
> :BAN00038: 38 0.303536 0.345754 1.00000000<br>
> :BAN00039: 39 0.318482 0.383243 1.00000000<br>
> :BAN00040: 40 0.324394 0.388944 1.00000000<br>
> :BAN00041: 41 0.361680 0.412761 1.00000000<br>
> :BAN00042: 42 0.386840 0.422646 1.00000000<br>
> :BAN00043: 43 0.535423 0.570222 0.88968694<br>
> :BAN00044: 44 0.536520 0.576432 0.13424669<br>
> :BAN00045: 45 0.553522 0.582439 0.00000000<br>
> :BAN00046: 46 0.568250 0.585166 0.00000000<br>
> :BAN00047: 47 0.572335 0.596516 0.00000000<br>
> :BAN00048: 48 0.572335 0.604893 0.00000000<br>
> :BAN00049: 49 0.623650 0.699132 0.00000000<br>
><br>
> So if i have understood you, I have to rerun init_lapw after the displacement.<br>
><br>
> Thanks<br>
><br>
><br>
> On Sat, Jan 30, 2016 at 4:48 AM, Oleg Rubel <<a href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>> wrote:<br>
> 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.<br>
><br>
> 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 <a href="https://github.com/spichardo/BerryPI/wiki/Tutorial-4:-Polarization-in-GaN" rel="noreferrer" target="_blank">https://github.com/spichardo/BerryPI/wiki/Tutorial-4:-Polarization-in-GaN</a><br>
><br>
> 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.<br>
><br>
> Oleg<br>
><br>
> > On Jan 29, 2016, at 05:59, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br>
> ><br>
> > What you need it to shift both position i.e. 0.50000 to 0.5010000 and 0.00000000 to 0.00100000.<br>
> ><br>
> > Problem will be solved.<br>
> ><br>
> > regards<br>
> ><br>
> ><br>
> ><br>
> > ------------------------------------------------<br>
> > Dr. K. C. Bhamu<br>
> > (UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
> > Department of Physics<br>
> > Goa University, Goa-403 206<br>
> > India<br>
> > Mob. No. +91-9782911977<br>
> ><br>
> > On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra <<a href="mailto:lokanath.patra007@gmail.com">lokanath.patra007@gmail.com</a>> wrote:<br>
> > Dear Fecher and Bhamu,<br>
> > 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.<br>
> > <a href="https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors" rel="noreferrer" target="_blank">https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors</a><br>
> ><br>
> > Thanks.<br>
> ><br>
> ><br>
> > On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br>
> > Hello Lokanath<br>
> > I did a mistake in my previous mail regarding rmt issue.<br>
> > Your RMT is ok (I did a mistack in compilation).<br>
> ><br>
> > your x nn gives error so definitely something is wrong with struct file.<br>
> ><br>
> > Experts may help you.<br>
> ><br>
> > regards<br>
> > Bhamu<br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> > On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <<a href="mailto:lokanath.patra007@gmail.com">lokanath.patra007@gmail.com</a>> wrote:<br>
> > Dear Dr Bhamu,<br>
> > 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.<br>
> ><br>
> > Dear Oleg Rubel,<br>
> ><br>
> > Here I am attaching the two struct files used in “initial” calculation and after the displacement is introduced.<br>
> ><br>
> > Thanks.<br>
> ><br>
> > On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel <<a href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>> wrote:<br>
> > Would it be possible to attach the structure files used in “initial” calculation and after the displacement is introduced?<br>
> ><br>
> > Thank you<br>
> > Oleg<br>
> ><br>
> > > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br>
> > ><br>
> > > Dear Lokanath<br>
> > ><br>
> > > Your error is wellknown if you search mailing list.<br>
> > > You may try : <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html</a><br>
> > ><br>
> > > Some time ago I got same error and by compiling SRC_hf agin I overcome the error.<br>
> > ><br>
> > > regards<br>
> > ><br>
> > ><br>
> > ><br>
> > > ------------------------------------------------<br>
> > > Dr. K. C. Bhamu<br>
> > > (UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
> > > Department of Physics<br>
> > > Goa University, Goa-403 206<br>
> > > India<br>
> > > Mob. No. +91-9782911977<br>
> > ><br>
> > > On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <<a href="mailto:lokanath.patra007@gmail.com">lokanath.patra007@gmail.com</a>> wrote:<br>
> > > Dear Users,<br>
> > ><br>
> > > 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.<br>
> > ><br>
> > > Thanks in advance.<br>
> > ><br>
> > > --<br>
> > > Lokanath Patra<br>
> > > Ph.D Scholar<br>
> > > Dept. of Physics<br>
> > > School of Applied and Basic Sciences<br>
> > > Central University of Tamil Nadu<br>
> > > Thiruvarur<br>
> > > Tamil Nadu - 610101<br>
> > > Ph no - +91-8675834507<br>
> > ><br>
> > > _______________________________________________<br>
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> > --<br>
> > Lokanath Patra<br>
> > Ph.D Scholar<br>
> > Dept. of Physics<br>
> > School of Applied and Basic Sciences<br>
> > Central University of Tamil Nadu<br>
> > Thiruvarur<br>
> > Tamil Nadu - 610101<br>
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> ><br>
> ><br>
> ><br>
> ><br>
> > --<br>
> > Lokanath Patra<br>
> > Ph.D Scholar<br>
> > Dept. of Physics<br>
> > School of Applied and Basic Sciences<br>
> > Central University of Tamil Nadu<br>
> > Thiruvarur<br>
> > Tamil Nadu - 610101<br>
> > Ph no - +91-8675834507<br>
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><br>
><br>
> --<br>
> Lokanath Patra<br>
> Ph.D Scholar<br>
> Dept. of Physics<br>
> School of Applied and Basic Sciences<br>
> Central University of Tamil Nadu<br>
> Thiruvarur<br>
> Tamil Nadu - 610101<br>
> Ph no - +91-8675834507<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr">Lokanath Patra<div>Ph.D Scholar</div><div>Dept. of Physics</div><div>School of Applied and Basic Sciences</div><div>Central University of Tamil Nadu</div><div>Thiruvarur</div><div>Tamil Nadu - 610101</div><div>Ph no - +91-8675834507</div></div></div>
</div>