It's just an unit change from Angstrom to Bohr. But how can I keep it in Angstrom after reading the .cif file? <br>
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Peter<br><br>----- Original Message -----<br>From: Jianfeng Zhu <jzhu32@uwo.ca><br>Date: Thursday, December 20, 2007 1:30 pm<br>Subject: [Wien] structure parameters<br>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br><br>> Hi there,<br>> <br>> In some cases, when I construct the case.struct file using <br>> crystal structure file (.cif file), the cell parameters a, b, <br>> and c change to very different value as in the .cif file. Does <br>> anyone know why and how to fix it? Thank you in advance for your help.<br>> <br>> Peter<br>> <br>>