<div>Dear Wien2k-users,</div>
<div> </div>
<div>I am running <span style="BORDER-BOTTOM: #0066cc 1px dashed">wien</span> version, wien2k_08.1(Release 14/12/2007), on a HP-server with Xeon 5160 with Debian 4.0 (64 bits), fortran compiler l_fc_p_10.0.023_intel64.tar.gz( free evaluation),</div>
<div>C++ compiler l_cc_p_10.0.023_intel64.tar.gz( free evaluation) and math libraries <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://l_mkl_p_9.0.018.tg/" target="_blank"><span><font color="#003399">l_mkl_p_9.0.018.tg</font></span></a>( intel free evaluation). I compile as follows:</div>
<pre><tt>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML</tt></pre><pre><tt></tt><tt>current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML </tt></pre><pre><tt>current:LDFLAGS:$(FOPT) -L/home/thhsieh/intel/mkl/9.0/lib/em64t -lpthread </tt></pre>
<pre><tt>current:DPARALLEL:'-DParallel' </tt></pre><pre><tt>current:R_LIBS:-lmkl_lapack -lmkl_em64t -lguide -lpthread </tt></pre><pre><tt>current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas </tt></pre>
<pre><tt> -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi </tt></pre><pre><tt>I want to reproduce the X-ray spectra and band structure for TiC</tt></pre><pre><tt>in figure 3.14 and figure 3.15 in the user's guide, respectively.</tt></pre>
<pre><tt>I am running this TiC( TiC.struct) according to the user's guide as an input file.</tt></pre><pre><tt>I fail to reproduce X-ray spectra for TiC in high energies(12-14 eV) and band structure </tt><tt>for TiC with wrong fermi energy and wrong bands. (Please see the attach files)</tt></pre>
<pre><tt>There are not the same problems in the mailing-list.</tt></pre><pre><tt>Any suggestions are welcome!</tt></pre><pre><tt>Thanks in advance!</tt></pre><pre><tt></tt> </pre><pre><tt><div>Ching-Tarng Liang</div><div>
</div><div>Research Center for Applied Sciences Academia Sinica</div></tt></pre><br clear="all">