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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 have been working on a monoclinic system. I tried to find
equivalent structures using the Bilbao Crystallographic Server. One of the
structures generated gives the following error when I do init_lapw from command
line ( not from w2web) (latest version of Wien2k is being used). <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'>> sgroup (19:25:19) Error in det_lat_NSM(): the
special conditions not sa<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>tisfied.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Try to change TOL parameter defined in type_sg.h,or it may
be a bug in the progr<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>am :-(<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Accuracy problem. Please run with different tolerance (x
sgroup -settol .0000010<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>0)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Error in det_lat_NSM(): the special conditions not satisfied.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Try to change TOL parameter defined in type_sg.h,or it may
be a bug in the progr<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>am :-(<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>0.000u 0.001s 0:00.00 0.0% 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'>error: command /home/appl/wien2k/sgroup -wi test.struct -wo
test.struct_sgroup<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'> -set-TOL=0.00001 failed<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'>Another structure gives error during x symmetry<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>> symmetry (19:28:51) alpha(3) .lt. 89.8; reset to 90.1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>ERROR: negative position in rstruc. Please report<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'>Moreover, the unusual thing about this rstruc error is that
it always comes when I work with a monoclinic system with a composition AB2
type. <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 not sure if the problem is related to the rstruc
problem I discussed before after which <st2:PersonName w:st="on"><st1:title
w:st="on">Dr.</st1:title> <st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>
had posted a revised subroutine. <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'>Any suggestions please <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>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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