Dear Dr. Bhamu In this tutorial video for optical properties with so coupling, they are using x kgen with so symmetry. So I think we should use -so tag. https://www.youtube.com/watch?v=lDW7cy1oZR4&t=147s
Check page no 135 of the UG to know about changing tetra. Regards Lokanath <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Thu, Oct 19, 2017 at 6:53 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Lokanath, > > Happy Diwali! > > Hope you are enjoying your research at CU, TU. > > I am having same structure what you have in recent past. > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16508.html > > I have three queries and looking forward your favor. > > *My first query:* > > I am not getting the reply submitted by Jaroslav Hamrle > <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Jaroslav+Hamrle%22> > : > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html > > 2b) when you want mesh for optical calculations to be finer, do: > x kgen -so (to generate finer mesh) > in third line in case.in2, *change value of TETRA to be 101* > >> what does he mean by changing the value of TETRA? > > > *Second:* > > I have PbCrO3 system with spin polarised and spin-orbit coupling. > I am running the case with 8 8 6 (total 35) k-points. > > > *Third:* > > my next question is: what is mean by -s in your run script > > runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -s lapw1 > > > Do I need to increase k-mesh using "x kgen -so" or "x kgen" is sufficient? > > > > Regards > Bhamu > > > > > Dr. K. C. Bhamu > National Postdoctoral Fellow, > Physical and Materials Chemistry Division > Mob. No. +91-9975238952 <+91%2099752%2038952> > > On Fri, Jan 29, 2016 at 4:29 PM, 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 PhysicsGoa University, Goa-403 >> 206IndiaMob. No. +91-9782911977 <+91%2097829%2011977>* >> >> 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-or >>> thogonal-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/w >>>>>> i...@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/wi >>>>>> e...@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/wi >>>>>> e...@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/wi >>>>>> e...@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 <+91%2086758%2034507> >>>>> >>>>> _______________________________________________ >>>>> 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/wi >>>>> e...@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/wi >>>> e...@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 <+91%2086758%2034507> >>> >>> _______________________________________________ >>> 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/wi >>> e...@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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