<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">I tried to do this optimization to the AN compound and every thing was done well<br><br>but when I tried to do it for BN doed with A <br>I face this error<br><br>--- On <b>Sun, 11/14/10, Mahmoud Farout <i>&lt;mq2021@yahoo.com&gt;</i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Mahmoud Farout &lt;mq2021@yahoo.com&gt;<br>Subject: [Wien] A problem in volume otimization with sin orbit interaction<br>To: "A Mailing list for WIEN2k users" &lt;wien@zeus.theochem.tuwien.ac.at&gt;<br>Date: Sunday, November 14, 2010, 9:21 PM<br><br><div id="yiv183410598"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch:
 inherit; -x-system-font: none;" valign="top"><pre>Hello every wien user this is my first calculation of so with acompound ( examle:AB3N4) or BN doped with A<br>the calculation without SO and with SO (SCF) done well<br>but when I tried to optimize the volume <br>with runsp_lapw -so<br>this error was obtained<br><br>thank you for help<br><br><br>forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rsp<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart             080CE745  Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown <br> Unknown<br>dstart             0807E457  Unknown             
  Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown               Unknown  Unknown<br>0.000u 0.002s 0:00.00 0.0%        0+0k 0+24io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart dstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspup<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart             080CE745  Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown              <br> Unknown  Unknown<br>dstart             080720B7  Unknown     
          Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart             0807E457  Unknown               Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown               Unknown  Unknown<br>0.001u 0.000s 0:00.00 0.0%        0+0k 0+16io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart updstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspdn<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown        <br>       Unknown  Unknown<br>dstart             080CE745 
 Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart             0807E457  Unknown               Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown               Unknown  Unknown<br>0.000u 0.002s 0:00.00 0.0%        0+0k 0+16io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart dndstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 81, file<br> /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rsp<br>Image              PC       
 Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart             080CE745  Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart             0807E457  Unknown               Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown               Unknown  Unknown<br>0.001u 0.000s 0:00.00 0.0%        0+0k<br> 0+8io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart dstart.def   failed<br>forrtl:
 severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspup<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart             080CE745  Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart             0807E457  Unknown               Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5 <br> Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown          
     Unknown  Unknown<br>0.000u 0.001s 0:00.00 0.0%        0+0k 0+0io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart updstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspdn<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart             080CE745  Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart             0807E457  Unknown               Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart            <br> 08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown 
              Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown               Unknown  Unknown<br>0.001u 0.002s 0:00.00 0.0%        0+0k 0+0io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart dndstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rsp<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart             080CE745  Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart         <br>    0807E457  Unknown               Unknown  Unknown<br>dstart             08055057 
 Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown               Unknown  Unknown<br>0.003u 0.002s 0:00.00 0.0%        0+0k 0+0io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart dstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 12, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/old.clmsum<br>Image              PC        Routine            Line        Source             <br>clmaddsub          080A085D  Unknown               Unknown  Unknown<br>clmaddsub          0809F655  Unknown               Unknown  Unknown<br>clmaddsub          08073FCF  Unknown               Unknown  Unknown<br>clmaddsub         <br> 08052347  Unknown               Unknown  Unknown<br>clmaddsub          08051CCB 
 Unknown               Unknown  Unknown<br>clmaddsub          0805FC87  Unknown               Unknown  Unknown<br>clmaddsub          0804AFBB  Unknown               Unknown  Unknown<br>clmaddsub          08049FA1  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>clmaddsub          08049EB1  Unknown               Unknown  Unknown<br>0.012u 0.000s 0:00.01 100.0%        0+0k 0+208io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/clmaddsub clmaddsub.def   failed<br>clmextrapol_lapw has generated a new Optimization_SO.clmsum<br>forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspup<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart       <br>      080CE745  Unknown               Unknown  Unknown<br>dstart            
 0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart             0807E457  Unknown               Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown               Unknown  Unknown<br>0.002u 0.000s 0:00.00 0.0%        0+0k 0+0io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart updstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 12, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/old.clmup<br>Image              PC       <br> Routine            Line        Source             <br>clmaddsub         
 080A085D  Unknown               Unknown  Unknown<br>clmaddsub          0809F655  Unknown               Unknown  Unknown<br>clmaddsub          08073FCF  Unknown               Unknown  Unknown<br>clmaddsub          08052347  Unknown               Unknown  Unknown<br>clmaddsub          08051CCB  Unknown               Unknown  Unknown<br>clmaddsub          0805FC87  Unknown               Unknown  Unknown<br>clmaddsub          0804AFBB  Unknown               Unknown  Unknown<br>clmaddsub          08049FA1  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>clmaddsub          08049EB1  Unknown               Unknown  Unknown<br>0.007u 0.005s 0:00.01 0.0%        0+0k 0+200io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/clmaddsub upclmaddsub.def   failed<br>clmextrapol_lapw has generated a new Optimization_SO.clmup<br>forrtl: severe<br> (24): end-of-file during read, unit 81, file
 /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspdn<br>Image              PC        Routine            Line        Source             <br>dstart             080CF94D  Unknown               Unknown  Unknown<br>dstart             080CE745  Unknown               Unknown  Unknown<br>dstart             0809893F  Unknown               Unknown  Unknown<br>dstart             080720B7  Unknown               Unknown  Unknown<br>dstart             08071A3B  Unknown               Unknown  Unknown<br>dstart             0807E457  Unknown               Unknown  Unknown<br>dstart             08055057  Unknown               Unknown  Unknown<br>dstart             08053D4E  Unknown               Unknown  Unknown<br>dstart             0804A181  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>dstart             0804A091  Unknown              <br> Unknown  Unknown<br>0.001u 0.001s 0:00.00 0.0%
        0+0k 0+0io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/dstart dndstart.def   failed<br>forrtl: severe (24): end-of-file during read, unit 12, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/old.clmdn<br>Image              PC        Routine            Line        Source             <br>clmaddsub          080A085D  Unknown               Unknown  Unknown<br>clmaddsub          0809F655  Unknown               Unknown  Unknown<br>clmaddsub          08073FCF  Unknown               Unknown  Unknown<br>clmaddsub          08052347  Unknown               Unknown  Unknown<br>clmaddsub          08051CCB  Unknown               Unknown  Unknown<br>clmaddsub          0805FC87  Unknown               Unknown  Unknown<br>clmaddsub          0804AFBB  Unknown               Unknown  Unknown<br>clmaddsub          08049FA1  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown              <br> Unknown  Unknown<br>clmaddsub          08049EB1 
 Unknown               Unknown  Unknown<br>0.008u 0.007s 0:00.00 0.0%        0+0k 0+208io 0pf+0w<br>error: command   /root/WIEN2010/WIEN10/clmaddsub dnclmaddsub.def   failed<br>clmextrapol_lapw has generated a new Optimization_SO.clmdn<br>forrtl: severe (24): end-of-file during read, unit 8, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.clmsum<br>Image              PC        Routine            Line        Source             <br>lapw0              08138A8D  Unknown               Unknown  Unknown<br>lapw0              08137885  Unknown               Unknown  Unknown<br>lapw0              080F5F9F  Unknown               Unknown  Unknown<br>lapw0              080C8637  Unknown               Unknown  Unknown<br>lapw0              080C7FBB  Unknown               Unknown  Unknown<br>lapw0              080D9E77  Unknown               Unknown  Unknown<br>lapw0              080715BD  Unknown          <br>     Unknown  Unknown<br>lapw0             
 0804A431  Unknown               Unknown  Unknown<br>libc.so.6          002F66D5  Unknown               Unknown  Unknown<br>lapw0              0804A341  Unknown               Unknown  Unknown<br><br>&gt;   stop error<br>ERROR status in Optimization_SO_vol___2.0<br><br></pre>



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</td></tr></tbody></table><br>







      </div><br>-----Inline Attachment Follows-----<br><br><div class="plainMail">_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div></blockquote></td></tr></table><br>