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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>I am trying to do a structure optimization of a supercell
with 12 atoms with RMT=2.50. The test.inM is <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>PORT 2.00 0.35 # PORT/NEWT;
tolf, Initial Trust Radius<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 0.0 1.0 #Atom 1
Generated by pairhess<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 0.0 1.0 #Atom 2
Generated by pairhess<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 0.0 1.0 #Atom 3
Generated by pairhess<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 0.0 1.0 #Atom 4
Generated by pairhess<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 0.0 1.0 #Atom 5
Generated by pairhess<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 0.0 1.0 #Atom 6 Generated
by pairhess<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>I use the command min –j ‘run_lapw –I –i
60 –fc 1.0 –p’<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>When I do grep –e:ENE *mini <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ grep :ENE *mini<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE : ********** TOTAL ENERGY IN Ry =
-288687.38280985<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE : ********** TOTAL ENERGY IN Ry =
-288687.41040108<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE : ********** TOTAL ENERGY IN Ry =
-288687.41943015<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE : ********** TOTAL ENERGY IN Ry =
-288687.42006970<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE : ********** TOTAL ENERGY IN Ry =
-288687.42011457<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE : ********** TOTAL ENERGY IN Ry =
-288687.42012436<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE : ********** TOTAL ENERGY IN Ry =
-288687.42012600<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ grep -e:FGL001 *mini<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001: 1.ATOM
-2.100400279 8.650799860 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001: 1.ATOM
-3.539157150 -2.589578575 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001: 1.ATOM
-2.975663287 -7.408831644 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001: 1.ATOM
-2.989519694 -7.864759847 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001: 1.ATOM
-2.789756501 -7.632878250 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001: 1.ATOM
-2.884441945 -7.466220972 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001: 1.ATOM
-2.867121437 -7.465560718 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>When I do grep –e:FGL 002 *mini, I get <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ grep -e:FGL002 *mini<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL002: 2.ATOM
7.298862103 1.263431052 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL002: 2.ATOM
-0.719378435 -3.922689218 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL002: 2.ATOM
-1.617735454 -3.306867727 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL002: 2.ATOM
-0.443405007 -2.853702503 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL002: 2.ATOM
-1.278253496 -2.806126748 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL002: 2.ATOM
-1.547298721 -3.142649361 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL002: 2.ATOM
-1.563464529 -3.132732264 0.000000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>tal</span></font></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>At the end, I get the following message <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'> Summary of lapw2para:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'> icn24
user=538.545 wallclock=37914.4<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'> icn25
user=559.584 wallclock=37303<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>3.805u 3.444s 1:29.85 8.0% 0+0k
0+0io 0pf+0w<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>> lcore (21:51:57)
0.064u 0.028s 0:00.23 34.7% 0+0k 0+0io 0pf+0w<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>> mixer (21:51:57)
0.189u 0.299s 0:00.52 90.3% 0+0k 0+0io 0pf+0w<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENERGY convergence: 0 0 .0000001500000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:CHARGE convergence: 0 0.0000 .0002126<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>ec cc and fc_conv 1 1 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>> stop<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>> mini (21:51:58)
0.037u 0.011s 0:00.05 80.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'> :WARNING: Step size reduced due to overlapping spheres
-- check RMT<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><font
size=2 face=Wingdings><span style='font-size:11.0pt;font-family:Wingdings'><span
style='mso-list:Ignore'>Ø<font size=1 face="Times New Roman"><span
style='font:7.0pt "Times New Roman"'> </span></font></span></span></font><![endif]><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>stop error<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Can anybody suggest what the problem is and how it can be
sorted out? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Thanks and regards <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Suddhasattwa <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
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