Dear Laurence Marks Sir and wien2k users,<div><br></div><div> Sorry for late reply to this mail. Actually I was trying to solve the compilation problem and eventually able to solve it by getting a hints from the previous mail in the mailing list. After changing -pthread to -lpthread in Linker flag OPTION we saw that wien2k was able to run as before.</div>
<div><br></div><div>Sir, I now want to discuss the next problem about 130 iterations. I was running calculation on a spinel compound with space group Fd3m and having different occupancies at the same lattice site. To incorporate those occupancies we have generated a 56 atom supercell with target lattice primitive. By giving the lattice parameters and structural coordinates of the supercell in another software viz. powdcell we have observed that it is giving the same XRD pattern as we have obtained experimentally. <b>So as far as the structural model is concerned it should be alright.</b> We have used 14 K points and mixing parameter 0.2 with mixing scheme MSR1.</div>
<div> Now my questions are the following:</div><div><br></div><div>(i) As it is an oxide material having insulating property, we have used GGA+U approach with a U = 5eV for Fe. Is it possible that </div><div> different U value may improve the convergence?</div>
<div>(ii) Should we go for MBJ type potential? </div><div>(iii) Except the above two alternatives is there any other approach which can help us to reach near the actual physical model by </div><div> improving the convergence? </div>
<div><br></div><div>Any response will be very helpful for us. Thanking you,</div><div><br></div><div>with best regards,<br><br><div class="gmail_quote">On Mon, Jul 11, 2011 at 8:17 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;">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>
<div><div></div><div class="h5">><br>
> Dear Wien2k users,<br>
> I was running a calculation for a 56 atom unit cell.<br>
> It has run for 130 iterations so far, but after that due to power failure<br>
> the system got shut down. When we want to start the calculation from 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 intel64/lib/mkl)<br>
> it is showing the above error. As wien2k has been compiled properly and 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 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>
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><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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</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>