<p><strong>Dear Lucas,</strong></p><p>I tried using the simpler version and added the &DOS section as well. After completing the process, I was able to generate the .dos file, but the .pdos file is still not being created. Could you suggest a way to resolve this issue?</p><p>Thank you in advance for your help!</p><p>Kind regards,<br />Lakshmi.</p><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 29, 2024 at 9:07:01 AM UTC-5 Lakshmi Anil wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><p dir="ltr">Hi,<br>
Thank you for the suggestion.I didn't get any error messages. All of them were converging too. The only thing is that it's not printing the .pdos file. I will try this and will get back to you.</p>
<p dir="ltr">Kind Regards, <br>
Lakshmi </p>
<br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 29, 2024, 8:55 AM Lukas Cvitkovich <<a href data-email-masked rel="nofollow">l.cvit...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div>
<p>Hi!</p>
<p>Do you get any error message? <br>
Does the calculation work otherwise?<br>
The input file looks fine on the first glance but maybe you want
to try with a simpler version:</p>
<p> &PDOS ON<br>
NLUMO 2<br>
ADD_LAST NUMERIC<br>
&END PDOS</p>
<p>Cheers,<br>
Lukas</p>
<p></p>
<div>On 11/29/24 00:44, Lakshmi Anil wrote:<br>
</div>
<blockquote type="cite">
Dear All,<br>
I have been using this software for the past few months. However,
I am now facing an issue with printing the PDOS. First, I tried it
with my system, but it did not work. Then, I tried it with a small
molecule, and the same issue occurred. Could anyone please help me
identify if there is anything wrong with the input I am
providing?
<div>Also, I am attaching the input file along with this email.</div>
<div>Looking forward for the reply.</div>
<div><br>
</div>
<div>Kind Regards,</div>
<div>Lakshmi.</div>
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