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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>After getting good doses of suggestions from Stefaan and <st2:GivenName
w:st="on">Xavier</st2:GivenName>, I tried on my own to resolve the problem of
lapw_mini and finally I would like to discuss this. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>However, I get the following messages <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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:ENERGY convergence: 0 0 .0000000300000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:CHARGE convergence: 0 0.0000 .0000006<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>ec cc and fc_conv 1 1 1<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>> stop<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>> mini (07:39:23) 0.018u 0.024s 0:03.21
0.9% 0+0k 0+0io 11pf+0w<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'> </span></font><font size=2><span style='font-size:
11.0pt'>:WARNING Please restart anew from final position<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>> stop forces small, minimization stopped<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>> relaxation steps summarized in Alpha_Plutonium.scf_mini<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>> relaxed structure and results in Alpha_Plutonium.struct, scf,
clmsum<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>> please use save_lapw save_file_name to save the results<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>In my earlier cases, I never got the message of :WARNING Please restart
anew from final position. <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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>When I do grep –e:ENE case.outputM<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I get <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083560900000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.1748007100000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2019332300000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2064013100000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2076535100000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2080920400000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2082507900000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083102200000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083331200000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083451600000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083536500000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083608800000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083638000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083607900000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083632900000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083644300000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083632300000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083641800000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083646600000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083632900000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083645900000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647300000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083641800000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :<st1:PersonName w:st="on"><st2:GivenName w:st="on">ENE</st2:GivenName>
<st2:Sn w:st="on">Retrived</st2:Sn></st1:PersonName> energy -55.2083647400141<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>When I do grep –e:GRAD case.outputM<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The last lines show <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> :GRAD Abs mean 2.170881439641667E-002 RMS 3.452389074122286E-002<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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Now, should I believe that the force minimization is successful? The
question of WARNING has never been discussed before in the mailing list. So I wish
to discuss this <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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Any suggestions please <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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thank you <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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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