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
BiFeO3.struct
Description: Binary data
BiFeO3_Bi-changed.struct
Description: Binary data
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