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 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* > > 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 >>>> >>>> _______________________________________________ >>>> 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 >> >> _______________________________________________ >> 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 >> >> >
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