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
