Did you see any error in x nn? I am getting nn error in your Bi-changed structure, see below: Commandline: *x nn * Program input is: *"2 "*
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 29.0873757300000 iix,iiy,iiz 5 5 5 52.7951900000000 52.7951900000000 131.024215000000 NAMED ATOM: Bi1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 1 Z changed to IATNR+999 to determine equivalency * ERROR !!!!!!!!!!!!!!!* RMT( 1)=0.01000 AND RMT( 1)=0.01000 SUMS TO 0.02000 GT NNN-DIST= 0.01056 ATOM 2 Fe1 ATOM 3 O 1 RMT( 2)=1.96000 AND RMT( 3)=1.69000 SUMS TO 3.65000 LT. NN-DIST= 3.66678 ATOM 3 O 1 ATOM 2 Fe1 RMT( 3)=1.69000 AND RMT( 2)=1.96000 SUMS TO 3.65000 LT. NN-DIST= 3.66678 NN ENDS 0.0u 0.0s 0:00.08 100.0% 0+0k 0+288io 0pf+0w. ################### I am in doubt for your this struct file as RMT for Bi is 0.01 (too less). If we reduce RMT upto 3 it remain same and beyond 3% it become zero. So I (not as an expert) guess, there is something wrong in your struct file. In your original file RMT is 2.39. I suggest plz focus on RMT for Bi in new structure. Hope you now know the source of error. 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 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 > >
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