Dear Prof. Blaha,<div>I have changed the PRATT with a mixing factor between 0.2-0.5 in case.inm not as small as you suggest. Thanks for this new information. I will try the suggested value and see what happens.</div><div>Thanks</div>
<div>Madhav</div><div><br><br><div class="gmail_quote">On Wed, Aug 22, 2012 at 2:37 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It looks as if the mBJ calculation has completely crashed. "Constant"<br>
tests are "unusual" and point to some other problem which you overlooked.<br>
<br>
restore_lapw gga_calc<br>
runsp -i 1 (with GGA) (because you need good vsp and vresp files)<br>
change to mBJ in case.in0; rm *.bro*<br>
what did you set in case.inm ??? Choose a small (0.03) mixing with PRATT for<br>
the first couple of iterations<br>
runsp monitor :DIS from the beginning. It should not grow too large and<br>
after about 10 cycles a slowly decreasing :DIS must be seen. Then you<br>
can probably switch to MSR1a in case.inm<br>
<br>
<br>
Am 22.08.2012 04:48, schrieb Madhav Ghimire:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear wien users and developers,<br>
I am working on some 3d TM oxides. With a normal scf cycle with or without inclusion of U value, I got good convergence in energy and charge. This oxide material is<br>
reported to have a bandgap of approx. 0.3 eV. In GGA, I do not observe any gap. In the meantime even with very high value of U, the bandgap do not open up. Because of this,<br>
I tried to implement mBj potential (in order to find the bandgap) both with and without inclusion of U, but the energy and charge do not converge.<br>
Rather even for a large number of iteration (199), the energy and charge remains constant without convergence (shown below).<br>
<br>
For GGA without mBj the scf cycle smoothly converges as below:<br>
in cycle 22 ETEST: .0000236850000000 CTEST: .0038743<br>
in cycle 23 ETEST: .0000184300000000 CTEST: .0012996<br>
in cycle 24 ETEST: .0000174650000000 CTEST: .0006011<br>
in cycle 25 ETEST: .0000037600000000 CTEST: .0007451<br>
in cycle 26 ETEST: .0000016050000000 CTEST: .0001163<br>
<br>
> stop<br>
<br>
while with mBj+GGA, energy and charge convergence remains constant above cycle 103 and could not converge as below:<br>
in cycle 193 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 194 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 195 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 196 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 197 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 198 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 199 ETEST: .2112103950000000 CTEST: 2.0591251<br>
<br>
> energy in SCF NOT CONVERGED<br>
<br>
Does anyone have experienced this type of problems. If so, please let me know how it can be converged. I followed all the steps as described in previous wien mail and<br>
userguid but could not solve.<br>
Your help to solve this issue will be higly appreciated.<br>
Thanks in advance<br>
<br>
Madhav Ghimire<br>
<br>
--<br>
MANA, National Institute for Materials Science (NIMS)<br>
1-1 Namiki, Tsukuba, Ibaraki, Japan<br>
Phone: <a href="tel:%2B81-29-851-3354" value="+81298513354" target="_blank">+81-29-851-3354</a> (ex.4115)<br>
<br>
<br>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
</div></div><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.<u></u>tuwien.ac.at</a>><div class="im">
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
<br>
<br>
--<br>
MANA, National Institute for Materials Science (NIMS)<br>
1-1 Namiki, Tsukuba, Ibaraki, Japan<br>
Phone: <a href="tel:%2B81-29-851-3354" value="+81298513354" target="_blank">+81-29-851-3354</a> (ex.4115)<br>
<br>
<br>
<br>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
<br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: <a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br>
Fax: <a href="tel:%2B43-1-5880115698" value="+4315880115698" target="_blank">+43-1-5880115698</a><br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
------------------------------<u></u>-----------</font></span><div class="HOEnZb"><div class="h5"><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">MANA, </span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">National Institute for Materials Science (NIMS)</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1-1 Namiki, Tsukuba, Ibaraki, Japan </span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Phone: </span><a value="+81298513354" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">+81-29-851-3354</a><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> (ex.4115)</span></div>
<br><br>
</div>