<div dir="ltr"><div><div><div><div>Did you see any error in x nn?<br></div>I am getting nn error in your Bi-changed structure, see below:<br>Commandline: <b>x nn </b><br>
Program input is: <b>"2
"</b>
<br>
<br>
<pre> 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
<b> ERROR !!!!!!!!!!!!!!!</b>
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.<br>###################<br><br></pre><pre>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 <br></pre><pre>beyond 3% it become zero. So I (not as an expert) guess, there is something wrong in your struct file.<br></pre>In your original file RMT is 2.39. <br></div>I suggest plz focus on RMT for Bi in new structure.<br><br></div>Hope you now know the source of error.<br><br></div>regards<br><div><div><div><br><br><br></div></div></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br><b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------------------------</span><br>Dr. K. C. Bhamu<br><span style="color:rgb(0,0,0)">(UGC-Dr. D. S. Kothari Postdoc Fellow)</span><br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9782911977</span></b></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <span dir="ltr"><<a href="mailto:lokanath.patra007@gmail.com" target="_blank">lokanath.patra007@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>Dear Dr Bhamu, <br></div>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.<br><br></div>Dear Oleg Rubel,<br><br></div>Here I am attaching the two struct files used in “initial” calculation and after the displacement is introduced.<br><br></div>Thanks.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Would it be possible to attach the structure files used in “initial” calculation and after the displacement is introduced?<br>
<br>
Thank you<br>
<span><font color="#888888">Oleg<br>
</font></span><div><div><br>
> On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>> wrote:<br>
><br>
> Dear Lokanath<br>
><br>
> Your error is wellknown if you search mailing list.<br>
> You may try : <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html</a><br>
><br>
> Some time ago I got same error and by compiling SRC_hf agin I overcome the error.<br>
><br>
> regards<br>
><br>
><br>
><br>
> ------------------------------------------------<br>
> Dr. K. C. Bhamu<br>
> (UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
> Department of Physics<br>
> Goa University, Goa-403 206<br>
> India<br>
> Mob. No. <a href="tel:%2B91-9782911977" value="+919782911977" target="_blank">+91-9782911977</a><br>
><br>
> On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <<a href="mailto:lokanath.patra007@gmail.com" target="_blank">lokanath.patra007@gmail.com</a>> wrote:<br>
> Dear Users,<br>
><br>
> 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.<br>
><br>
> Thanks in advance.<br>
><br>
> --<br>
> Lokanath Patra<br>
> Ph.D Scholar<br>
> Dept. of Physics<br>
> School of Applied and Basic Sciences<br>
> Central University of Tamil Nadu<br>
> Thiruvarur<br>
> Tamil Nadu - 610101<br>
> Ph no - <a href="tel:%2B91-8675834507" value="+918675834507" target="_blank">+91-8675834507</a><br>
><br>
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</font></span></div></div></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div><div dir="ltr">Lokanath Patra<div>Ph.D Scholar</div><div>Dept. of Physics</div><div>School of Applied and Basic Sciences</div><div>Central University of Tamil Nadu</div><div>Thiruvarur</div><div>Tamil Nadu - 610101</div><div>Ph no - +91-8675834507</div></div></div>
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