<font size="4"><br style="background-color: rgb(255, 255, 255); color: rgb(51, 51, 255);"><span style="background-color: rgb(255, 255, 255); color: rgb(51, 51, 255);">I am using the 2008 version of Wien2k. It always have errors when i conduct the scf calculation of Alpha-Fe2O3.</span><br style="background-color: rgb(255, 255, 255); color: rgb(51, 51, 255);">
<span style="background-color: rgb(255, 255, 255); color: rgb(51, 51, 255);">It always has the error like:</span></font><br>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">Error file:</span></b></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">**<span style="mso-spacerun:yes"> </span>Error in
Parallel LAPW1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">**<span style="mso-spacerun:yes"> </span>LAPW1
STOPPED at Sat Apr 9 14:23:20 CST 2011</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">**<span style="mso-spacerun:yes"> </span>check ERROR
FILES!<span style=""><span style="background-color: rgb(255, 255, 255);"></span></span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'SELECT' - no
energy limits found for L= 1<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'SELECT' -
E-bottom<span style="mso-spacerun:yes"> </span>-4.27000<span style="mso-spacerun:yes"> </span>E-top -200.00000<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'SELECT' - no
energy limits found for L= 1<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'SELECT' -
E-bottom<span style="mso-spacerun:yes"> </span>-4.27000<span style="mso-spacerun:yes"> </span>E-top -200.00000<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'SELECT' - no
energy limits found for L= 1<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'SELECT' - E-bottom<span style="mso-spacerun:yes"> </span>-4.27000<span style="mso-spacerun:yes">
</span>E-top -200.00000</span></p>
<font style="color: rgb(51, 51, 255);" size="4">Firstly, I change the RMT, </font>
<p style="color: rgb(51, 51, 255);" class="MsoPlainText"><font size="4"><span lang="EN-US">Fe:1.88 a.u.<span> </span>O:
1.67 a.u.</span></font></p><p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><font style="color: rgb(51, 51, 255);" size="4">And then, it has the error as follows,</font><br></span></p>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">Error File:</span></b></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">**<span style="mso-spacerun:yes"> </span>Error in
Parallel LAPW1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">**<span style="mso-spacerun:yes"> </span>LAPW1
STOPPED at Sat Apr 9 14:31:42 CST 2011</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">**<span style="mso-spacerun:yes"> </span>check ERROR
FILES!</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' -
overlapping spheres</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' - RMT(
1)=1.67000 AND RMT( 2)=1.88000<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' - SUMS TO
3.55000 GT NNN-DIST= 2.28744<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' -
overlapping spheres</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' - RMT(
1)=1.67000 AND RMT( 2)=1.88000<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' - SUMS TO
3.55000 GT NNN-DIST= 2.28744<span style="mso-spacerun:yes"> </span></span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' -
overlapping spheres</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' - RMT(
1)=1.67000 AND RMT( 2)=1.88000<span style="mso-spacerun:yes"> </span></span></p>
<span style="font-size:10.5pt;mso-bidi-font-size:11.0pt;font-family:
"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
宋体;mso-fareast-theme-font:minor-fareast;mso-hansi-font-family:宋体;mso-bidi-font-family:
宋体;mso-ansi-language:EN-US;mso-fareast-language:ZH-CN;mso-bidi-language:AR-SA" lang="EN-US"><span style="mso-spacerun:yes"> </span>'NN' - SUMS TO 3.55000 GT NNN-DIST=
2.28744<span style="mso-spacerun:yes"> </span></span><br><br><font style="color: rgb(51, 51, 255);" size="4"><br>The following is the structural data and input files. Please tell me how to solve the problem?</font><br>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">Alpha-Fe2O3</span></b></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">Lattic spacegroup: R3c</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">Lattic parameter: a=5.035000090175<span style="mso-spacerun:yes"> </span>b=5.035000090175<span style="mso-spacerun:yes"> </span>c=13.7200001253</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">alpha=belta=90, gama=120</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"> </span></p>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">Atomic position<span style="mso-spacerun:yes"> </span></span></b><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">Fe:<span style="mso-spacerun:yes"> </span>x=0.3<span style="mso-spacerun:yes">
</span>y=0 z=0.25<span style="mso-spacerun:yes"> </span>O:<span style="mso-spacerun:yes"> </span>x=0<span style="mso-spacerun:yes">
</span>y=0 z=0.355</span></p>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">RMT </span></b><span style="" lang="EN-US"><span style="mso-spacerun:yes"> </span>Fe: 1.21 a.u.<span style="mso-spacerun:yes"> </span>O:<span style="mso-spacerun:yes">
</span>1.07 a.u.</span></p><p class="MsoPlainText"><br><span style="" lang="EN-US"></span></p>The input files is listed here:<br><br>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">a-Fe2O3.in1</span></b></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">WFFIL<span style="mso-spacerun:yes">
</span>(WFPRI, SUPWF)</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>6.50<span style="mso-spacerun:yes"> </span>10<span style="mso-spacerun:yes">
</span>4 (R-MT*K-MAX; MAX L IN WF, V-NMT</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0.30<span style="mso-spacerun:yes"> </span>3<span style="mso-spacerun:yes">
</span>0<span style="mso-spacerun:yes"> </span>(GLOBAL E-PARAMETER WITH n
OTHER CHOICES, global APW/LAPW)</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0<span style="mso-spacerun:yes"> </span>-1.55<span style="mso-spacerun:yes">
</span>0.010 CONT 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0<span style="mso-spacerun:yes"> </span>0.30<span style="mso-spacerun:yes">
</span>0.000 CONT 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>1<span style="mso-spacerun:yes"> </span>0.30<span style="mso-spacerun:yes">
</span>0.000 CONT 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0.30<span style="mso-spacerun:yes"> </span>5<span style="mso-spacerun:yes">
</span>0<span style="mso-spacerun:yes"> </span>(GLOBAL E-PARAMETER WITH n
OTHER CHOICES, global APW/LAPW)</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0<span style="mso-spacerun:yes"> </span>0.30<span style="mso-spacerun:yes">
</span>0.000 CONT 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0<span style="mso-spacerun:yes"> </span>-6.50<span style="mso-spacerun:yes">
</span>0.005 STOP 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>1<span style="mso-spacerun:yes"> </span>0.30<span style="mso-spacerun:yes">
</span>0.000 CONT 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>1<span style="mso-spacerun:yes"> </span>-3.97<span style="mso-spacerun:yes">
</span>0.005 STOP 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>0.30<span style="mso-spacerun:yes">
</span>0.010 CONT 1</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">K-VECTORS FROM UNIT:4<span style="mso-spacerun:yes">
</span>-9.8<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>2.5<span style="mso-spacerun:yes">
</span>154<span style="mso-spacerun:yes"> </span>emin/emax/nband #red</span></p>
<br><br>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">a-Fe2O3.in2</span></b></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">TOT<span style="mso-spacerun:yes">
</span>(TOT,FOR,QTL,EFG,FERMI)</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>-9.8<span style="mso-spacerun:yes"> </span>264.0 0.50 0.05<span style="mso-spacerun:yes"> </span>EMIN, NE, ESEPERMIN, ESEPER0</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">TETRA<span style="mso-spacerun:yes">
</span>0.000<span style="mso-spacerun:yes">
</span>(GAUSS,ROOT,TEMP,TETRA,ALL<span style="mso-spacerun:yes">
</span>eval)</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0 0<span style="mso-spacerun:yes"> </span>1 0<span style="mso-spacerun:yes"> </span>1
1 -1 1<span style="mso-spacerun:yes"> </span>2 0<span style="mso-spacerun:yes"> </span>2 1 -2 1<span style="mso-spacerun:yes">
</span>2 2 -2 2<span style="mso-spacerun:yes"> </span>3 0<span style="mso-spacerun:yes"> </span>3 1 -3 1<span style="mso-spacerun:yes">
</span>3 2 -3 2<span style="mso-spacerun:yes"> </span>3 3 -3 3<span style="mso-spacerun:yes"> </span>4 0<span style="mso-spacerun:yes"> </span>4
1 -4 1<span style="mso-spacerun:yes"> </span>4 2 -4 2<span style="mso-spacerun:yes"> </span>4 3 -4 3<span style="mso-spacerun:yes">
</span>4 4 -4 4<span style="mso-spacerun:yes"> </span>5 0<span style="mso-spacerun:yes"> </span>5 1 -5 1<span style="mso-spacerun:yes">
</span>5 2 -5 2<span style="mso-spacerun:yes"> </span>5 3 -5 3<span style="mso-spacerun:yes"> </span>5 4 -5 4<span style="mso-spacerun:yes">
</span>5 5 -5 5<span style="mso-spacerun:yes"> </span>6 0<span style="mso-spacerun:yes"> </span>6 1 -6 1<span style="mso-spacerun:yes">
</span>6 2 -6 2<span style="mso-spacerun:yes"> </span>6 3 -6 3<span style="mso-spacerun:yes"> </span>6 4 -6 4<span style="mso-spacerun:yes">
</span>6 5 -6 5<span style="mso-spacerun:yes"> </span>6 6 -6 6</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>0 0<span style="mso-spacerun:yes"> </span>1 0<span style="mso-spacerun:yes"> </span>1
1 -1 1<span style="mso-spacerun:yes"> </span>2 0<span style="mso-spacerun:yes"> </span>2 1 -2 1<span style="mso-spacerun:yes">
</span>2 2 -2 2<span style="mso-spacerun:yes"> </span>3 0<span style="mso-spacerun:yes"> </span>3 1 -3 1<span style="mso-spacerun:yes">
</span>3 2 -3 2<span style="mso-spacerun:yes"> </span>3 3 -3 3<span style="mso-spacerun:yes"> </span>4 0<span style="mso-spacerun:yes"> </span>4
1 -4 1<span style="mso-spacerun:yes"> </span>4 2 -4 2<span style="mso-spacerun:yes"> </span>4 3 -4 3<span style="mso-spacerun:yes">
</span>4 4 -4 4<span style="mso-spacerun:yes"> </span>5 0<span style="mso-spacerun:yes"> </span>5 1 -5 1<span style="mso-spacerun:yes">
</span>5 2 -5 2<span style="mso-spacerun:yes"> </span>5 3 -5 3<span style="mso-spacerun:yes"> </span>5 4 -5 4<span style="mso-spacerun:yes">
</span>5 5 -5 5<span style="mso-spacerun:yes"> </span>6 0<span style="mso-spacerun:yes"> </span>6 1 -6 1<span style="mso-spacerun:yes">
</span>6 2 -6 2<span style="mso-spacerun:yes"> </span>6 3 -6 3<span style="mso-spacerun:yes"> </span>6 4 -6 4<span style="mso-spacerun:yes">
</span>6 5 -6 5<span style="mso-spacerun:yes"> </span>6 6 -6 6</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US"><span style="mso-spacerun:yes"> </span>15.00<span style="mso-spacerun:yes"> </span>GMAX</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">NOFILE<span style="mso-spacerun:yes"> </span>FILE/NOFILE<span style="mso-spacerun:yes"> </span>write recprlist</span></p>
<br>
<p class="MsoPlainText"><b style="mso-bidi-font-weight:normal"><span style="mso-hansi-font-family:宋体;mso-bidi-font-family:宋体" lang="EN-US">a-Fe2O3.in3</span></b></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">MSEC1<span style="mso-spacerun:yes"> </span>0.0<span style="mso-spacerun:yes"> </span>YES<span style="mso-spacerun:yes">
</span>(BROYD/PRATT, extra charge (+1 for additional e), norm)</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">0.05<span style="mso-spacerun:yes">
</span>mixing FACTOR for BROYD/PRATT scheme</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">1.00<span style="mso-spacerun:yes"> </span>1.00<span style="mso-spacerun:yes"> </span>PW and CLM-scaling factors</span></p>
<p class="MsoPlainText"><span style="mso-hansi-font-family:宋体;
mso-bidi-font-family:宋体" lang="EN-US">9999<span style="mso-spacerun:yes"> </span>8<span style="mso-spacerun:yes"> </span>idum, HISTORY</span></p>
<br><br><br><br><br><br clear="all"><span style="font-family:Helvetica;font-size:medium">Ting Xiao<br></span><span style="font-family:Helvetica;font-size:medium"></span><span style="font-family:Helvetica;font-size:medium"><br>
</span><span style="font-family:Helvetica;font-size:medium">College of Physical Science and Technology</span><span style="font-family:Helvetica;font-size:medium"><br></span><span style="font-family:Helvetica;font-size:medium">Huazhong Normal University</span><span style="font-family:Helvetica;font-size:medium"><br>
</span><span style="font-family:Helvetica;font-size:medium">Wuhan, P. R. China</span><span style="font-family:Helvetica;font-size:medium"><br></span><span style="font-family:Helvetica;font-size:medium"><br></span><span style="font-family:Helvetica;font-size:medium">E-Mail:</span><span style="font-family:Helvetica;font-size:medium"> <a href="mailto:tingx@mails.ccnu.edu.cn" target="_blank">tingx@mails.ccnu.edu.cn</a></span><span style="font-family:Helvetica;font-size:medium"><br>
</span><span style="font-family:Helvetica;font-size:medium">Phone: +86 136-1860-7970</span><font face="Helvetica"><span style="font-size:medium"><br></span></font><br>