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Sir,<br>Thank u sir for the response.<br>I am using 2Doptimize for tetragonal structure(chalcopyrite) while it works very well in <br>int_lapw , set2D_lapw and also for 2Doptimize.job for few one or 2 structural changes and the program stops in between in lapw2 step only what i get is the error in lapw2 file that 'error in lapw2' only.<br>how can i interpret and remove it.<br>thanks<br>A.S. Verma<br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Thu, 10 May 2012 10:42:46 +0200<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] ROTDEF error<br>> <br>> It is due to a "user-error".<br>> <br>> Either you neglected all warnings during initialization, or you broke symmetry<br>> later on (eg. doing c/a variation in a cubic structure ??)<br>> <br>> Am 10.05.2012 10:39, schrieb AJAY SINGH VERMA:<br>> > Daer user,<br>> > please can you explain what is ROTDEF error and how to remove it. it occurs as below.<br>> > LAPW0 END<br>> > ROTDEF - Error<br>> ><br>> > > stop error<br>> > ERROR status in 2D_V-10.0_COA_-4.0<br>> > Thanks and regards<br>> > A.S. Verma<br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div> </div></body>
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