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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Hi,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">due to i2 formats used in several files wienncm supports only up to 99 inequivalent atoms.</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">regards</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Robert Laskowski </p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">On Wednesday, October 03, 2012 14:16:19 Jerry Bettis wrote:<br /></p>
<p style=" margin-top:12px; margin-bottom:12px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Hi,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"> I successfully ran a NCM WIEN2k calculation of a unit cell containing 28 atoms. Now I wish to run a super cell NCM WIEN2k calculation with 112 atoms. My procedure for obtaining initialization files for the super cell calculation are identical to that of the unit cell calculation. However, I receive the following error when executing 'xncm ncmsymmetry' :</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">forrtl: severe (64): input conversion error, unit 20, file /XXXX.struct</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Image PC Routine Line Source </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">ncmsymmetry 0829C0E4 Unknown Unknown Unknown</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">I am assuming this error is due to a limit on the number of atoms the NCM WIEN2k package can calculate.</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Thanks in advance for any help.</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">-- <br />Jerry L. Bettis, Jr.<br />PhD Candidate <br />NCSU Chemistry Department<br />2620 Yarbrough Drive<br />Raleigh, NC 27695<br /><a href="http://www.ncsu.edu/chemistry"><span style=" text-decoration: underline; color:#0057ae;">http://www.ncsu.edu/chemistry</span></a><br /><br />“Somewhere, out beyond all ideas of right and wrong-doing there is a field - I’ll meet you there” - Rumi<br /><br /><br /></p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">-- </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Dr Robert Laskowski</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Vienna University of Technology, Institute of Materials Chemistry, </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Getreidemarkt 9/165-TC, A-1060 Vienna, Austria</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">tel. ++43 1 58801 165303 Fax +43 1 58801 15698</p>
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