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-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 > >
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