Dear Laurence Marks Sir,<div><br></div><div>a) Sir it is an insulator experimentally....conductivity 10^(-7) S/cm</div><div> But as you have told I can not find any gap from the "dirty DOS" as given below.</div>
<div> </div><div> band 154 -0.0035740378 0.0033882757 0.100000D+01</div><div> band 155 0.0044596281 0.0079912962 0.100000D+01 </div><div><br></div><div>Then why it is not showing any gap?....we still believe that structural model is ok!</div>
<div><br></div><div>b) convergence criteria are 0.0001 for both energy and charge</div><div> final value of :DIS is 0.0070262</div><div> Charge convergence is achieved up to 0.0438054</div><div> Energy convergence is achieved up to 0.000296635</div>
<div>c) No I am not doing a minimization...rather a normal SCF</div><div><br></div><div>Sir, the XRD is same as it is obtained experimentally. It has exactly the same number of peaks at same relative intensity at the same 2theta value. </div>
<div><br></div><div>But from "dirty DOS" it is clear that the material is not showing any gap while we are trying to force it by applying GGA+U. May be this is the reason for not having the convergence yet!.....now we have to find out the reason for this.</div>
<div><br></div><div>Any suggestion in this regard will be very helpful for us.</div><div><br></div><div>with best regards, <br><br><div class="gmail_quote">On Thu, Jul 14, 2011 at 7:15 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">If you really have an insulator, then it should not take 120<br>
iterations to converge -- something must be wrong.<br>
a) Is it really an insulator? Look in case.output2up which gives a<br>
"dirty DOS", i.e. a printout of which states are occupied and their<br>
energy. Is there a gap?<br>
b) What convergence criteria are you using? What is the (final) value of :DIS?<br>
c) Are you doing a minimization (MSR1a), in which case 120 iterations is "fine".<br>
<br>
I suggest that you do not try mBJ, it is harder to converge and should<br>
only be used as a final test.<br>
<br>
N.B., are you sure that the XRD is the same -- check numbers not just<br>
spacings as the later are determined by your choice of cell.<br>
<br>
2011/7/14 shamik chakrabarti <<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>>:<br>
<div><div></div><div class="h5">> Dear Laurence Marks Sir and wien2k users,<br>
> Sorry for late reply to this mail. Actually I was trying to<br>
> solve the compilation problem and eventually able to solve it by getting a<br>
> hints from the previous mail in the mailing list. After changing -pthread to<br>
> -lpthread in Linker flag OPTION we saw that wien2k was able to run as<br>
> before.<br>
> Sir, I now want to discuss the next problem about 130 iterations. I was<br>
> running calculation on a spinel compound with space group Fd3m and having<br>
> different occupancies at the same lattice site. To incorporate those<br>
> occupancies we have generated a 56 atom supercell with target lattice<br>
> primitive. By giving the lattice parameters and structural coordinates of<br>
> the supercell in another software viz. powdcell we have observed that it is<br>
> giving the same XRD pattern as we have obtained experimentally. So as far as<br>
> the structural model is concerned it should be alright. We have used 14 K<br>
> points and mixing parameter 0.2 with mixing scheme MSR1.<br>
> Now my questions are the following:<br>
> (i) As it is an oxide material having insulating property, we have used<br>
> GGA+U approach with a U = 5eV for Fe. Is it possible that<br>
> different U value may improve the convergence?<br>
> (ii) Should we go for MBJ type potential?<br>
> (iii) Except the above two alternatives is there any other approach which<br>
> can help us to reach near the actual physical model by<br>
> improving the convergence?<br>
> Any response will be very helpful for us. Thanking you,<br>
> with best regards,<br>
><br>
> On Mon, Jul 11, 2011 at 8:17 PM, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>
> wrote:<br>
>><br>
>> The error is exactly what it says it is.<br>
>><br>
>> Possible sources:<br>
>> a) After your power failure you did not appropriately mount the intel<br>
>> libraries across computers<br>
>> b) They are not in your library path (source the appropriate XXX.sh<br>
>> and/or XXX.csh in the location where they are installed, checking this<br>
>> with, for instance, "which ifort").<br>
>> c) You do not have your .bashrc or other initializing correct to<br>
>> include the appropriate libraries.<br>
>> d) You do not have the intel libraries in your default library path --<br>
>> do "man ldd", "man ldconfig" and "ldd $WIENROOT/lapw0" then think<br>
>> about the output and information.<br>
>><br>
>> None of these are Wien2k problems, they are problems with your OS.<br>
>><br>
>> In the future I would suggest that you use -i-static which will avoid<br>
>> these issues.<br>
>><br>
>> N.B., 130 iterations is an awfully large number unless you are running<br>
>> a minimization. If this is just a straight scf then something is very<br>
>> wrong with your physical model.<br>
>><br>
>> 2011/7/11 shamik chakrabarti <<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>>:<br>
>> ><br>
>> > Dear Wien2k users,<br>
>> > I was running a calculation for a 56 atom unit<br>
>> > cell.<br>
>> > It has run for 130 iterations so far, but after that due to power<br>
>> > failure<br>
>> > the system got shut down. When we want to start the calculation from<br>
>> > where<br>
>> > it ends, we have chosen the " run anyway" option. But then it stopped<br>
>> > showing the following error:<br>
>> > /home/shamik81/WIEN2k/lapw0: error while loading shared libraries:<br>
>> > libmkl_intel_lp64.so: cannot open shared object file: No such file or<br>
>> > directory<br>
>> >> stop error<br>
>> > Although the shared libraries are at its proper place (in<br>
>> > intel64/lib/mkl)<br>
>> > it is showing the above error. As wien2k has been compiled properly and<br>
>> > has<br>
>> > already run for 130 iterations without any trouble what is the cause for<br>
>> > such an error?<br>
>> > We are using composerxe-2011.4.191 compiler and wien2k 11 for our<br>
>> > calculation<br>
>> > We are not able to figure out the reason of such an error and can not<br>
>> > move<br>
>> > any further. Any response in this regard will be highly appreciated.<br>
>> > with regards,<br>
>> > --<br>
>> > Shamik Chakrabarti<br>
>> > Research Scholar<br>
>> > Dept. of Physics & Meteorology<br>
>> > Material Processing & Solid State Ionics Lab<br>
>> > IIT Kharagpur<br>
>> > Kharagpur 721302<br>
>> > INDIA<br>
>> ><br>
>> > _______________________________________________<br>
>> > Wien mailing list<br>
>> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> ><br>
>> ><br>
>><br>
>><br>
>><br>
>> --<br>
>> Laurence Marks<br>
>> Department of Materials Science and Engineering<br>
>> MSE Rm 2036 Cook Hall<br>
>> 2220 N Campus Drive<br>
>> Northwestern University<br>
>> Evanston, IL 60208, USA<br>
>> Tel: (847) 491-3996 Fax: (847) 491-7820<br>
>> email: L-marks at northwestern dot edu<br>
>> Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
>> Chair, Commission on Electron Crystallography of IUCR<br>
>> <a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu/</a><br>
>> Research is to see what everybody else has seen, and to think what<br>
>> nobody else has thought<br>
>> Albert Szent-Gyorgi<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
><br>
><br>
> --<br>
> Shamik Chakrabarti<br>
> Research Scholar<br>
> Dept. of Physics & Meteorology<br>
> Material Processing & Solid State Ionics Lab<br>
> IIT Kharagpur<br>
> Kharagpur 721302<br>
> INDIA<br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
><br>
<br>
<br>
<br>
--<br>
Laurence Marks<br>
Department of Materials Science and Engineering<br>
MSE Rm 2036 Cook Hall<br>
2220 N Campus Drive<br>
Northwestern University<br>
Evanston, IL 60208, USA<br>
Tel: (847) 491-3996 Fax: (847) 491-7820<br>
email: L-marks at northwestern dot edu<br>
Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
Chair, Commission on Electron Crystallography of IUCR<br>
<a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu/</a><br>
Research is to see what everybody else has seen, and to think what<br>
nobody else has thought<br>
Albert Szent-Gyorgi<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>