UT theoretical chemistry code forum

[quote="graeme"]If you can post the directory with the data, I'll try to reproduce the problem and find a solution.[/quote] I checked the script "dosanalyze.pl ", and I found the error message is related to the variance. 290 $eneavg = $dstsum/$dossum; 291 $enevar = ($dssqsum*$dos...

Hello, Recently, I downloaded the scripts "vtstscripts.tgz". I calculated d-band center of Pt surface with this, and I got the results below. Only Emax is different in the case (1) and the case (2). I do not understand the meaning of the last message,"Can't take sqrt of -415.985 at /b...

To graeme,

For the pradeep's question below, is "$ dosanalyze.pl e=-12.2,2.2 a 1-9" right?

I am not sure, but I think "$ dosanalyze.pl e=-12.2,2.2 d 1-9" or " or "$ dosanalyze.pl e=-12.2,2.2 1-9" is right.

Am I right?