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<div class="moz-cite-prefix">Are you using Wien2k 12.1? This error
might be caused by the 'maxindex' bug in an older Wien2k version:<br>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017854.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017854.html</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017853.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017853.html</a><br>
<br>
On 4/9/2013 1:14 PM, Hu, Wenhao wrote:<br>
</div>
<blockquote
cite="mid:B2167F94EB2991488313D4FBE1874A0307C79CB4@itsnt436.iowa.uiowa.edu"
type="cite">
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Hi, all:
<div><br>
</div>
<div>I met a problem in the calculation of Ni doped diamond
supercell. Explicitly, what I'm trying to calculate is a 2x2x2
diamond supercell doped with a Nickel atom in the center of
the supercell. Part of the structure files is pasted as
follows:</div>
<div><br>
</div>
<div>
<div>Ni_Diamond</div>
<div>P 10</div>
<div> RELA</div>
<div> 13.492650 13.492650 13.492650 90.000000 90.000000
90.000000</div>
<div>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
<div> MULT= 1 ISPLIT= 2</div>
<div>C 1 NPT= 781 R0=0.00010000 RMT= 1.3600 Z:
6.0</div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000</div>
<div> MULT= 3 ISPLIT=-2</div>
<div> -2: X=0.00000000 Y=0.50000000 Z=0.00000000</div>
<div> -2: X=0.00000000 Y=0.00000000 Z=0.50000000</div>
<div>C 2 NPT= 781 R0=0.00010000 RMT= 1.3600 Z:
6.0</div>
<div>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div>ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000</div>
<div> MULT= 3 ISPLIT=-2</div>
<div> -3: X=0.50000000 Y=0.00000000 Z=0.50000000</div>
<div> -3: X=0.00000000 Y=0.50000000 Z=0.50000000</div>
<div>C 3 NPT= 781 R0=0.00010000 RMT= 1.3600 Z:
6.0</div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000</div>
<div> MULT= 1 ISPLIT= 2</div>
<div>Ni4 NPT= 781 R0=0.00005000 RMT= 1.7500 Z:
28.0</div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000</div>
<div> MULT=12 ISPLIT= 8</div>
<div> -5: X=0.75000000 Y=0.25000000 Z=0.00000000</div>
<div> -5: X=0.25000000 Y=0.75000000 Z=0.00000000</div>
<div> -5: X=0.75000000 Y=0.75000000 Z=0.00000000</div>
<div> -5: X=0.25000000 Y=0.00000000 Z=0.25000000</div>
<div><br>
</div>
<div>I used the parallel calculation mode and the whole
program just crashed in the lapw2 step. In the output file,
I have the following messages:</div>
<div><br>
</div>
<div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div>LAPW2 - FERMI; weighs written</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault
occurred</div>
<div>Image PC Routine
Line Source</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault
occurred</div>
<div>Image PC Routine
Line Source</div>
<div>lapw2c 00000001000652A1 _l2main_
893 l2main_tmp_.F</div>
<div>lapw2c 00000001000652A1 _l2main_
893 l2main_tmp_.F</div>
<div>lapw2c 00000001000798E3 _MAIN__
564 lapw2_tmp_.F</div>
<div>lapw2c 000000010000141C Unknown
Unknown Unknown</div>
<div>lapw2c 00000001000798E3 _MAIN__
564 lapw2_tmp_.F</div>
<div>lapw2c 00000001000013D4 Unknown
Unknown Unknown</div>
<div>lapw2c 000000010000141C Unknown
Unknown Unknown</div>
<div>lapw2c 00000001000013D4 Unknown
Unknown Unknown</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault
occurred</div>
<div>Image PC Routine
Line Source</div>
<div>lapw2c 00000001000652A1 _l2main_
893 l2main_tmp_.F</div>
<div>lapw2c 00000001000798E3 _MAIN__
564 lapw2_tmp_.F</div>
<div>lapw2c 000000010000141C Unknown
Unknown Unknown</div>
<div>lapw2c 00000001000013D4 Unknown
Unknown Unknown</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault
occurred</div>
<div>Image PC Routine
Line Source</div>
<div>lapw2c 00000001000652A1 _l2main_
893 l2main_tmp_.F</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault
occurred</div>
<div>lapw2c 00000001000798E3 _MAIN__
564 lapw2_tmp_.F</div>
<div>Image PC Routine
Line Source</div>
<div>lapw2c 000000010000141C Unknown
Unknown Unknown</div>
<div>lapw2c 00000001000652A1 _l2main_
893 l2main_tmp_.F</div>
<div>lapw2c 00000001000013D4 Unknown
Unknown Unknown</div>
<div>lapw2c 00000001000798E3 _MAIN__
564 lapw2_tmp_.F</div>
<div>lapw2c 000000010000141C Unknown
Unknown Unknown</div>
<div>lapw2c 00000001000013D4 Unknown
Unknown Unknown</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault
occurred</div>
</div>
<div>........................................................</div>
<div><br>
</div>
<div>I checked the mailist and tried many possible solutions
like decreasing the value of RMT*KMax. But they just doesn't
work. I can paste the other configuration files if
necessary. I really appreciate any suggestions or comments.
Thank you in advance.</div>
<div><br>
</div>
<div>Best,</div>
<div>Wenhao</div>
</div>
</div>
<br>
</blockquote>
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