<p>A Pratt greed of 0.5 or 0.2 will in general be very, very, very unstable. 0.03 may be too small. </p>
<p>After a few Pratt cycles let MSR1 take over with a greed of 0.1 if you want to be conservative.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Aug 22, 2012 8:34 AM, "Madhav Ghimire" <<a href="mailto:ghimire.mpg@gmail.com">ghimire.mpg@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
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>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>
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MANA, National Institute for Materials Science (NIMS)<br>
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Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
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