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<p class=MsoNormal>Dear Wien Users,<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><span lang=EN-US>I have problem when trying to generate DOS with
lapw2 –qtl –c –up –p command. The program crashes with<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Segmentation fault. The simulation is
supercell of 2x2x2 with 87 atoms which converged to –cc 0.0001
after 40 iter <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>running on the 12 processors (runsp_lapw –p
–cc 0.0001 –NI) .<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>As suggested on the mailing list I have
tried to rerun lapw1 to create a new case.vectorup/dn files:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>x lapw1 –up/-dn –c –p .<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>But this didn’t help to amend the
problem.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>After running the lapw1 command I have this
two vector files:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> -rw-r--r-- 1 ivast matl
782788668 Oct 10 04:19 supercell.vectordn_1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>-rw-r--r-- 1 ivast matl 1581174208 Oct 10
07:04 supercell.vectorup_1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Alternative way to calculate partial
charges with QTL gives the error:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>'QTL' - file open error.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>The last 20 lines of supercell.outputqup
are:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
2
2
1 1 <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> 7.8826483960790100E-004<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> ILOOP
1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> opening <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> ./supercell.vectorup_1
<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> NUMBER OF
K-POINTS: 12<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
1 812 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
2 812 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
3 812 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
4 810 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
5 813 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
6 812 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
7 811 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
8 815 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
9 816 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
10 815 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
11 810 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
12 815 bands<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> error:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> supercell.qtlatomup_18 <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Pointing out that it can’t open the
supercell.qtlatomup_18 file which exist in the working directory:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>-rw-r--r-- 1 ivast matl 951750 Oct 10 12:44
supercell.qtlatomup_18<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>The WIEN2k ver. 09.2 (Release 29/9/2009) is
used for this simulation. Compiled with PGI 9.01 and GotoBLAS2 library. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>I would greatly appreciate any help and
comments.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Best regards,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Toni Ivas<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Department of Materials, ETH Zurich<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US> <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
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