<div dir="ltr">Thank you very much for the reply. <div><br></div><div>I tried "cat *.error " and got Error in MIXER. </div><div><br></div><div>I had already checked by recompiling it as I found the same information give by you in mail archive. But that did not work. Here I have mentioned the path through which I have compiled my w2k code. </div><div><br></div><div><div>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io</div><div>current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io</div><div>current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/include</div><div>current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/lib</div><div>current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread</div><div>current:DPARALLEL:'-DParallel'</div><div>current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread</div><div>current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)</div><div>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</div><div>current:MKL_TARGET_ARCH:intel64</div></div><div><br></div><div><br></div><div>It is not about the system that I have mentioned. Same problem I am facing with other system also . </div><div>I accept all the necessary changes while running init_lapw instead of ignoring them. </div><div>As I was facing the error frequently on a new system, then I went back to a system where the calculations were successfully done before, but there also I am facing the same error. This is very strange to me.</div><div><br></div><div>Kind Regards</div><div>Paresh</div><div> <br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks <span dir="ltr"><<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Unfortunately it is not possible to work this out using what you sent. Please do</p>
<p dir="ltr">1) cat *.error<br>
If any of the files except mixer.error contain information, that means that the error occurred there. You will have to analyze what went wrong.</p>
<p dir="ltr">2) Recompile mixer with -traceback (for ifort) added. I recommend that you always use it. Then retry.</p>
<p dir="ltr">N.B. I noticed that for BTFO you used -ec 0.0000001 -cc 0.00001. This level of convergence is not meaningful. In addition, you are using a low symmetry structure. Did you accept all the changes during init_lapw or ignore them? If you ignored them then you struct file may be wrong.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" target="_blank">http://www.numis.northwestern.<wbr>edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" target="_blank">http://MURI4D.numis.<wbr>northwestern.edu</a><br>
Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent" target="_blank">www.cfw.org/100-percent</a><br>
Co-Editor, Acta Cryst A<br>
</p><div class="HOEnZb"><div class="h5">
<div class="gmail_extra"><br><div class="gmail_quote">On Sep 22, 2016 07:50, "Paresh Chandra Rout" <<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div>Dear w2k users and developers,</div>
<div><br>
</div>
<div>I am facing an error as follows </div>
<div><br>
</div>
<div>error: command WIEN2k_14.2_TGZ/mixer mixer.def failed</div>
<div><br>
</div>
<div>> stop error</div>
<div><br>
</div>
<div>I did not encounter this error before. All my calculation was running fine</div>
<div>with this version of wien2k . I tried to run single point calculation on three </div>
<div>different system, but in all cases I am getting the same error as above just after the scf cycle-3. I have attached my case.dayfile for different system. Any help to resolve this issue would be highly appreciated .</div>
<div><br>
</div>
<div>
<div>Kind Regards,</div>
<div>Paresh Chandra Rout</div>
<div>Research Scholar</div>
<div>Indian institute of Science Education and Research Bhopal</div>
</div>
<div><br>
</div>
</div>
</div>
</blockquote></div></div>
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