<div dir="ltr"><div>Thanks Dr Kroeker for the information. I downloaded the source code and compile the files in /F/ directory by running make. <br></div><div><br></div><div>The following is the screen output:</div><div><div>cd SRC_spaghetti; make</div><div>make[1]: Entering directory `/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'</div><div>make[1]: Nothing to be done for `default'.</div><div>make[1]: Leaving directory `/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'</div><div>gfortran -O2 -o gengeom gengeom.o multhexa.o multatom.o box.o ttcplane.o readf1.o auxil.o wigner.o wigner12d.o convexhull.o p2c.o</div><div>gfortran -O2 -o calplane calplane.o </div><div>gfortran -O2 -o atomlab atomlab.o readXYZ.o readf1.o auxil.o</div><div>gfortran -O2 -o recvec recvec.o auxil.o </div><div>gfortran -O2 -o str2xcr str2xcr.o auxil.o</div><div>gfortran -O2 -o fracCoor fracCoor.o auxil.o readf1.o</div><div>gfortran -O2 -o multislab multislab.o readf1.o auxil.o writeftn34.o</div><div>gfortran -O2 -o ftnunit ftnunit.o</div><div>gfortran -O2 -o savestruct savestruct.o readf1.o auxil.o </div><div>gfortran -O2 -o kPath kPath.o getintcoor.o auxil.o readf1.o </div><div>gfortran -O2 -o pwKPath pwKPath.o auxil.o readf1.o </div><div>gfortran -O2 -o fhi_inpini2ftn34 fhi_inpini2ftn34.o</div><div>gfortran -O2 -o fhi_coord2xcr fhi_coord2xcr.o</div><div>gfortran -O2 -o wn_readbands wn_readbands.o SRC_spaghetti/get_k.o SRC_spaghetti/get_ei.o</div><div>gfortran -O2 -o wn_readbakgen wn_readbakgen.o</div><div>gfortran -O2 -o pwi2xsf_old pwi2xsf_old.o pwError.o pwLatgen.o</div><div>gfortran -O2 -o pwi2xsf pwi2xsf.o pwError.o pwLatgen.o</div><div>gfortran -O2 -o fsReadBXSF fsReadBXSF.o auxil.o wigner.o convexhull.o</div><div>gfortran -O2 -o cube2xsf cube2xsf.o</div><div>for prog in gengeom calplane atomlab recvec str2xcr fracCoor multislab savestruct ftnunit kPath pwKPath fhi_inpini2ftn34 fhi_coord2xcr wn_readbands wn_readbakgen pwi2xsf pwi2xsf_old fsReadBXSF cube2xsf; do \</div><div><span class="" style="white-space:pre"> </span>if test -x $prog.exe ; then mv $prog.exe ../bin ; \</div><div><span class="" style="white-space:pre"> </span>elif test -x $prog ; then mv $prog ../bin ; fi; \</div><div><span class="" style="white-space:pre"> </span>done</div></div><div><br></div><div>The stdout didn't give any warning or error messages but I am doubt that the codes have been compiled properly.. The <span style="font-size:17.5px">wn_readbakgen.o file has a size much smaller than the old one..., and after I copied it into /XCrySDen-1.5.25-bin-semishared/bin and try again, the error was still there.</span></div><div><span style="font-size:17.5px"><br></span></div><div><span style="font-size:17.5px">I am using the </span><span style="font-size:17.5px">1.5.25 semishared version on the cluster. I downloaded the source code ver 1.5.24 with libraries included and do compilation on a ubuntu system in virtualbox with gfortran. </span><span style="font-size:17.5px">Please find in attached for the Make.sys file. Would you please give me some suggestions.. Thanks.</span></div><div><span style="font-size:17.5px"><br></span></div><div><span style="font-size:17.5px">Fermin </span></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-18 18:31 GMT+08:00 Martin Kroeker <span dir="ltr"><<a href="mailto:martin@ruby.chemie.uni-freiburg.de" target="_blank">martin@ruby.chemie.uni-freiburg.de</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">> I am using the semishared distribution of Xcrysden. Are there any ways to<br>
> increase the band number parameter in this distribution? The cluster that I<br>
</span>As it is a fixed size limit in the wn_readbakgen executable, you will<br>
have to recompile that - but you could do this on some generic linux box<br>
(or ask someone to do it for you) and just copy the new wn_readbakgen<br>
onto your cluster<br>
<div class="HOEnZb"><div class="h5"><br>
--<br>
Dr. Martin Kroeker <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a><br>
c/o Prof.Dr. Caroline Roehr<br>
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg<br>
<br>
_______________________________________________<br>
XCrySDen mailing list<br>
<a href="mailto:XCrySDen@democritos.it">XCrySDen@democritos.it</a><br>
<a href="http://www.democritos.it/mailman/listinfo/xcrysden" rel="noreferrer" target="_blank">http://www.democritos.it/mailman/listinfo/xcrysden</a><br>
</div></div></blockquote></div><br></div>