<div dir="ltr"><div><div><div><div><div><div><div><div>Dear XCrySDen users<br><br></div>I have concatenated many PWscf output files from a MD run. I am trying to open the final file using Xcrysden 1.5.25-semishared. But I keep getting the following error message:<br>
</div><br>ERROR: while executing exec /home/user/XCrysden-1.5.25-bin-semishared/bin/gengeom 0 1111111 xcgengeom.10789<br>/home/user/xcrys_tmp/xc_10789/pwo2xsf.xsf.raw<br><br></div>I have fixed some ions during my MD run by specifying 0 against their atomic location in the ATOMIC POSITIONS card in my PW input. They appear in the output file too. Does Xcrysden ignore those 0's while reading the PW output file?<br>
<br>Please let me know about the issue.<br></div>Any help is appreciated.<br><br></div>Thanks<br></div>Dev<br></div>PhD student<br></div>UMCP<br></div>