About pdos
Lakshmi Anil
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?
Lukas Cvitkovich
Hi!
Do you get any error message?
Does the calculation work otherwise?
The input file looks fine on the first glance but maybe you want
to try with a simpler version:
&PDOS ON
NLUMO 2
ADD_LAST NUMERIC
&END PDOS
Cheers,
Lukas
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Lakshmi Anil
Hi,
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.
Kind Regards,
Lakshmi
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Lakshmi Anil
Dear Lucas,
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?
Thank you in advance for your help!
Kind regards,
Lakshmi.
Lukas Cvitkovich
Hi!
Please append your output.
Best,
Lukas
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Marcella Iannuzzi
Hi