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<div class=Section1>
<p class=MsoNormal>Dear Peter Blaha ,WIEN users<o:p></o:p></p>
<p class=MsoNormal>I did all part of <b><u>initialize calc </u></b>with <b>Rk</b><span
style='font-size:10.0pt'>max</span>=2.7 and <b>KPt=15 </b>for attached
structure(57 atoms) . Also I ran <b>SCF , </b>But it took long time and passed
28 cycle with unimaginable fiuctuation as fallowing.<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'><o:p> </o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'> Cycle
ETEST
, CTEST<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
2
20.85 ,0 .156<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
3
9.74 ,0.185<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
4
23.04,0.179<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
5
8.356,0.164<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
6
5.96,0.170<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
7
6.722,0.201<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
8 5.844,0.164<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
9
4.786,0..163<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
10 0.7082,0.165<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
11
2.219,0.172<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
12
<b><i><u>54.76</u></i></b> ,0.22<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
13
<u> <b><i>134.14</i></b></u><b><i>,</i></b>0.312<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
14
79.95,0.145<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
15 71.48,0.164<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
16
31.42,0.163<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
17
15.840,0.17<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
18
5.612,0.163<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
19
5.814,0.162<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
20
4.285,0.1663<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
21
2.814,0.1662 <o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
22
2.166,0.162<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'> 23
1.694,0.165<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
24
<b><i><u>229.758</u></i></b>,0327<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
25
114.431, 0.169<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
26
127.58
,0.153<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
27
<b><i><u>183.26</u></i></b> , 0.43<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify;text-justify:
kashida;text-kashida:20%'>
28
102.81,0.134 <o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:
6.0pt;margin-left:288.75pt;text-align:justify;text-justify:kashida;text-kashida:
20%'><o:p> </o:p></p>
<p class=MsoNormal>And stopped with this
error
<b>“L 2 main-QTL-B Error<o:p></o:p></b></p>
<p class=MsoNormal><b>
Cp: can not stat ‘.in.tmp’: No such file or directory<o:p></o:p></b></p>
<p class=MsoNormal><b>
Rm:
can not remove’.in.tmp’: No such file or directory<o:p></o:p></b></p>
<p class=MsoNormal><b>
Rm: can not remove’.in.tmp1’: No such file or directory<o:p></o:p></b></p>
<p class=MsoNormal><b>
Stop
error”<o:p></o:p></b></p>
<p class=MsoNormal>Even I changed <u>mixing factor</u> 0.2 to 0.5 but it doesn’t
work any more.<o:p></o:p></p>
<p class=MsoNormal>Thank you for answering all question patiently.<o:p></o:p></p>
<p class=MsoNormal>With the best regards<o:p></o:p></p>
<p class=MsoNormal>L . Moazzami<o:p></o:p></p>
<p class=MsoNormal><b>
<o:p></o:p></b></p>
<p class=MsoNormal><b><o:p> </o:p></b></p>
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