PDOS Output from Tiziano script
Dev Rana
Augustin Bussy
Hi,
this is done on purpose, the individual contributions are kept separated for finer analysis (e.g. that's how you would get O-2p and W-5d PDOS in c) of https://www.cp2k.org/_detail/exercises:2017_uzh_cmest:wo3.jpeg?id=exercises%3A2017_uzh_cmest%3Apdos). Note that they are convoluted though. If you want the total PDOS out of this, you have to sum over the different levels.
Best,
Augustin
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Dev Rana
On Monday, September 7, 2020 at 4:50:47 AM UTC-4, Augustin Bussy wrote:
Hi,
this is done on purpose, the individual contributions are kept separated for finer analysis (e.g. that's how you would get O-2p and W-5d PDOS in c) of https://www.cp2k.org/_detail/exercises:2017_uzh_cmest:wo3.jpeg?id=exercises%3A2017_uzh_cmest%3Apdos). Note that they are convoluted though. If you want the total PDOS out of this, you have to sum over the different levels.
Best,
Augustin
On 9/4/20 6:27 PM, Dev Rana wrote:
Hello,--
I'm trying to use Tiziano's PDOS script from the example here: https://www.cp2k.org/exercises:2017_uzh_cmest:pdos?s[]=band. Using the other scripts in this example seem to work fine giving convoluted PDOS. However, Tiziano's script only seems to convert to eV, but keeps everything in individual MOs.
Is there a proper way of using these files?
Best Regards,Dev
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-- Augustin Bussy PhD Student -------------------------- University of Zurich Augustin Bussy Department of Chemistry Research Group Hutter Winterthurerstrasse 190 CH-8057 Zurich Tel: +41 44 635 4490 www.chem.uzh.ch
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