In the present form of case.inst it is looking like a 20% hole doped. The process is.. 1. Initialize the calculation with Ba(Z=56). 2. Change Z to 55.90 3. Change case.inst to: -------------------------------------------------------------- Ba Xe 1 6,-1,1.0 N 6,-1,0.9 N --------------------------------------------------------------- 4. Changed NE in case.in2* 5. Run the SCF.
Regards Uday IIT Kanpur > <!--espresso editor content start--><div id="espresso_editor_view" > style="font-family:굴림;font-size:10pt;"> > Hi users.<br><br>I want to calculate VCA for 10% hole doping.<br><br>Fist, > edit Z of an atom in structure file.<br>Second, in the step of > check case.in1_st, I face the message "error: case.inst not consistent > with Z > > edit<span style="font-family: ëì;"></span> case.inst and rerun > lstart afterwards or change Z in StructGen!". <br><br>So, I modified > the value > that<br>Ba > <br>Xe 1<br>6,-1,1.0 N > -> 6,-1,0.9 N<br>6,-1,1.0 > N -> 6,-1,0.9 > N<br><br>And then, in case.in2 file<br>NE 67.8 > -> > 67.7<br><br><br>I wonder that this is correct.<br>If not,<br>how do I edit > the value in case.in1.<br><br>Thanks for reading in > advance.<br><br>Myung-Chul.<br><br> > > </div><!--espresso editor content end--><img > src="https://mail3.nate.com/app/msg/confirm/?usn=62295&[email protected]&[email protected]"; > height="1" width="1" />_______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
