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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Have you used the –in1ef switch during the scf run? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Please check the RMT<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<div>
<div class=MsoNormal align=center style='text-align:center'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center tabindex=-1>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b><st1:PersonName w:st="on"><st2:GivenName w:st="on">Xiao</st2:GivenName>
<st2:Sn w:st="on">Ting</st2:Sn></st1:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Sunday, May 15, 2011 7:00 PM<br>
<b><span style='font-weight:bold'>To:</span></b>
wien@zeus.theochem.tuwien.ac.at<br>
<b><span style='font-weight:bold'>Cc:</span></b> pblaha@theochem.tuwien.ac.at<br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st2:Sn w:st="on">Wien</st2:Sn>]
Error in Parallel LAPW1 with Fe2O3</span></font><o:p></o:p></p>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=4 color="#3333ff" face="Times New Roman"><span
style='font-size:13.5pt;color:#3333FF'><br>
<span style='background:white'>I am using the 2008 version of Wien2k. It always
have errors when i conduct the scf calculation of Alpha-Fe2O3.</span><br>
<span style='background:white'>It always has the error like:</span></span></font><o:p></o:p></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>Error file:</span></font></b><o:p></o:p></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>** Error in Parallel LAPW1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>** LAPW1 STOPPED at Sat Apr 9 14:23:20 CST 2011</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>** check ERROR FILES!</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'SELECT' - no energy limits found for L=
1 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'SELECT' - E-bottom -4.27000 E-top
-200.00000 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'SELECT' - no energy limits found for L=
1 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'SELECT' - E-bottom -4.27000 E-top
-200.00000 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'SELECT' - no energy limits found for L=
1 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'SELECT' - E-bottom -4.27000 E-top -200.00000</span><o:p></o:p></font></p>
<p class=MsoNormal><font size=4 color="#3333ff" face="Times New Roman"><span
style='font-size:13.5pt;color:#3333FF'>Firstly, I change the RMT, </span></font><o:p></o:p></p>
<p class=MsoPlainText><font size=4 color="#3333ff" face="Times New Roman"><span
style='font-size:13.5pt;color:#3333FF'>Fe:1.88 a.u. O: 1.67 a.u.</span></font><font
color="#3333ff"><span style='color:#3333FF'><o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=4 color="#3333ff" face="Times New Roman"><span
style='font-size:13.5pt;color:#3333FF'>And then, it has the error as follows,</span></font><o:p></o:p></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>Error File:</span></font></b><o:p></o:p></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>** Error in Parallel LAPW1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>** LAPW1 STOPPED at Sat Apr 9 14:31:42 CST 2011</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>** check ERROR FILES!</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - overlapping spheres</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - RMT( 1)=1.67000 AND RMT(
2)=1.88000 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - SUMS TO 3.55000 <st1:PersonName w:st="on"><st2:GivenName
w:st="on">GT</st2:GivenName> <st2:Sn w:st="on">NNN-DIST</st2:Sn></st1:PersonName>=
2.28744 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - overlapping spheres</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - RMT( 1)=1.67000 AND RMT(
2)=1.88000 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - SUMS TO 3.55000 <st1:PersonName w:st="on"><st2:GivenName
w:st="on">GT</st2:GivenName> <st2:Sn w:st="on">NNN-DIST</st2:Sn></st1:PersonName>=
2.28744 </span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - overlapping spheres</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 'NN' - RMT( 1)=1.67000 AND RMT(
2)=1.88000 </span><o:p></o:p></font></p>
<p class=MsoNormal><font size=2 face=Calibri><span style='font-size:10.5pt;
font-family:Calibri'><span style='mso-ascii-theme-font:minor-latin;mso-fareast-theme-font:minor-fareast'> 'NN'
- SUMS TO 3.55000 GT NNN-DIST= 2.28744 </span></span></font><br>
<br>
<font size=4 color="#3333ff"><span style='font-size:13.5pt;color:#3333FF'><br>
The following is the structural data and input files. Please tell me how
to solve the problem?</span></font><o:p></o:p></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>Alpha-Fe2O3</span></font></b><o:p></o:p></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Lattic spacegroup: R3c</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Lattic parameter: a=5.035000090175 b=5.035000090175
c=13.7200001253</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>alpha=belta=90, <st2:Sn w:st="on">gama</st2:Sn>=120</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face=ËÎÌå><span style='font-size:12.0pt;
font-family:ËÎÌå'> </span></font><o:p></o:p></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>Atomic position </span></font></b>Fe:
x=0.3 y=0 z=0.25 O: x=0 y=0 z=0.355<o:p></o:p></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>RMT </span></font></b> Fe: 1.21
a.u. O: 1.07 a.u.<o:p></o:p></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>The input files is listed
here:<o:p></o:p></span></font></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>a-Fe2O3.in1</span></font></b><o:p></o:p></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>WFFIL (WFPRI, SUPWF)</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 6.50 10 4 (R-MT*K-MAX; <st1:PersonName
w:st="on"><st2:GivenName w:st="on">MAX</st2:GivenName> <st2:middlename w:st="on">L</st2:middlename>
<st2:middlename w:st="on">IN</st2:middlename> <st2:Sn w:st="on">WF</st2:Sn></st1:PersonName>,
V-NMT</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global APW/LAPW)</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0 -1.55 0.010 CONT 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0 0.30 0.000 CONT 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 1 0.30 0.000 CONT 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global APW/LAPW)</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0 0.30 0.000 CONT 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0 -6.50 0.005 STOP 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 1 0.30 0.000 CONT 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 1 -3.97 0.005 STOP 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 2 0.30 0.010 CONT 1</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>K-VECTORS FROM UNIT:4 -9.8 2.5 154
emin/emax/nband #red</span><o:p></o:p></font></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>a-Fe2O3.in2</span></font></b><o:p></o:p></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>TOT (TOT,FOR,QTL,EFG,FERMI)</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> -9.8 264.0 0.50 0.05 <st1:place
w:st="on"><st1:City w:st="on">EMIN</st1:City>, <st1:State w:st="on">NE</st1:State></st1:place>,
ESEPERMIN, ESEPER0</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>TETRA 0.000
(GAUSS,ROOT,TEMP,TETRA,ALL eval)</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3
1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5
1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6
3 6 4 -6 4 6 5 -6 5 6 6 -6 6</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3
1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5
1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6
3 6 4 -6 4 6 5 -6 5 6 6 -6 6</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 15.00 GMAX</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>NOFILE FILE/NOFILE write recprlist</span><o:p></o:p></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><b><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-weight:bold'>a-Fe2O3.in3</span></font></b><o:p></o:p></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for
additional e), norm)</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>0.05 mixing FACTOR for BROYD/PRATT scheme</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>1.00 1.00 PW and CLM-scaling factors</span><o:p></o:p></font></p>
<p class=MsoPlainText><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>9999 8 idum, HISTORY</span><o:p></o:p></font></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'><br>
<br>
<br>
<br>
<br>
<br clear=all>
</span></font><font size=4 face=Helvetica><span style='font-size:13.5pt;
font-family:Helvetica'>Ting Xiao<br>
<br>
<st1:place w:st="on"><st1:PlaceType w:st="on">College</st1:PlaceType> of <st1:PlaceName
w:st="on">Physical Science</st1:PlaceName></st1:place> and Technology<br>
<st1:place w:st="on"><st1:PlaceName w:st="on">Huazhong</st1:PlaceName> <st1:PlaceName
w:st="on">Normal</st1:PlaceName> <st1:PlaceType w:st="on">University</st1:PlaceType></st1:place><br>
<st1:City w:st="on"><st1:place w:st="on">Wuhan</st1:place></st1:City>, P. R.
China<br>
<br>
E-Mail: <a href="mailto:tingx@mails.ccnu.edu.cn" target="_blank">tingx@mails.ccnu.edu.cn</a><br>
Phone: +86 136-1860-7970</span></font><o:p></o:p></p>
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