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<DIV>Dear Leonardo Pisani,</DIV>
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<DIV>Thank you very much for your explanation. But i am still a little confused regarding the values of emin and eval that i should use to substitute in the case.in2. Is it right to take this values simple from the DOS plots or files in Ry units (emin=lower limit and eval=the highest limit)? Or i have to check the emin in the case.scf, following the explanation in 3.11.1 for the TiC case, in this case how is the eval value should be determined? </DIV>
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<DIV>Thank you for your help,</DIV>
<DIV>Ali.<BR><BR><B><I>Leonardo Pisani <pisani@itp.uni-frankfurt.de></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear Ali Saadi,<BR><BR>in file case.in2, third line, substitute option TETRA with ALL and the next <BR>number (eval=0.000) with the upper value of your energy interval in Ryd.<BR>At the beginning of the second line, substitute the first number (lower <BR>cut-off energy) with the lower value of your energy interval in Ryd.<BR><BR>Yours, <BR>Leonardo.<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></DIV></DIV><p>
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