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 <oru...@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.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 > > > > Wien@zeus.theochem.tuwien.ac.at > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > > > > _______________________________________________ > > > > Wien mailing list > > > > Wien@zeus.theochem.tuwien.ac.at > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > > > > -- > > > 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: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > > > > > > > -- > > > 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: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > -- > > 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: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- 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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