<div dir="ltr">
<p class="MsoNormal">Dear WIEN2k team/users,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> I am
running the w2web interface of WIEN2k, version 13.1, on an ASUS desktop
computer. The specifics are:</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> Scientific
Linux</p>
<p class="MsoNormal"> Release
6.4 (Carbon)</p>
<p class="MsoNormal"> Kernel
Linux 2.6.32-431.1.2.el6.x86_64</p>
<p class="MsoNormal"> GNOME
2.28.2</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> I’m
assisting in research of the synthesis of semi-conducting nano-particles for
CHESS at Cornell. My ultimate goal with WIEN2k is to produce X-ray absorption
spectra for three crystals; Roxbyite, Djurleite, and Low-Chalcocite. </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">My immediate problem is that I cannot get past the
“Initialize Calculation” step for TiC (which is the example with instructions
given in the WIEN2k_13.1 User’s Guide).
After making the basic Struct file as instructed, I follow the
instructions exactly as they are listed for the “initialize calculation”. </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> Everything
goes well at first, but I begin to get suspicious when I get to “check
TiC.in2_st”. I see this file:</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">“TOT
(TOT,FOR,QTL,EFG,FERMI)</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">
-12.00 16.00 0.50 0.05 1 EMIN, NE,
ESEPERMIN, ESEPER0, iqtlsave</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">TETRA
0.000
(GAUSS,ROOT,TEMP,TETRA,ALL eval)</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">
0 0 4 0 4 4 6 0 6 4</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">
0 0 4 0 4 4 6 0 6 4</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> 12.00
GMAX</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">NOFILE
FILE/NOFILE write recprlist”</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> </span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> I click “initlapw” and proceed to
the next step, “Prepare input files”. It then reads “in0, in1, in2, inc and inm
files generated”.</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> </span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> I then click “x kgen”, and specify
1000 k-points (as instructed) and execute. The message I receive is:</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> </span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">“Segmentation
fault</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">0.000u
0.001s 0:00.00 0.0% 0+0k 0+0io
0pf+0w</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">error:
command
/nfs/chess/sw/WIEN2k/WIEN2k_13-ifort/kgen kgen.def failed”</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> </span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> Finally, I try to “view klist” and I
receive a “System Error Can’t read file….”</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> </span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> I’ve tried changing the number of
kpoints (although not instructed). I’ve also tried initializing calculations for all three of my Crystals but encounter the same problems at
the same exact locations.</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> </span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">Does anyone have any suggestions or advice?</span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)"> </span></p>
<p class="MsoNormal"><span style="color:rgb(26,26,26)">Thank you,</span></p>
<p class="MsoNormal">Nathaniel Lowell</p>
</div>