Print total DOS?

Nicholas Winner

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Oct 23, 2020, 1:35:50 AM10/23/20

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Hello all,

The manual indicates that force_eval/dft/print/dos can be used to print the total density of states, but, when I include this section in my input file, cp2k says it is unrecognized.

Any insight on how to rectify this? I can always sum up the PDOS data, but it seems strange that the overall dos could not be printed by the program.

Thanks,

Nick Winner

Tiziano Müller

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Oct 23, 2020, 3:39:30 AM10/23/20

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Hi Nick,

without posting the (relevant portion) of the input and the exact error
message it gets difficult to diagnose. You can see whether `cp2klint`
(from the `cp2k-input-tools` Python package) gives a better error message.

Best,
Tiziano

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Krack Matthias (PSI)

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Oct 23, 2020, 4:32:35 AM10/23/20

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Hello Nick

The print keyword DOS was only implemented in Jan 2020, i.e. after the release of CP2K v7.1, and thus it is only available in the current CP2k development version 8.0.

HTH

Matthias

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Marcella Iannuzzi

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Oct 23, 2020, 8:38:52 AM10/23/20

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Dear Nick,

To obtain the total DOS just use the list of eigenvalues given in any PDOS output file, and assign a coefficient 1 to all of them

Regards

Marcella

Nicholas Winner

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Oct 23, 2020, 12:05:46 PM10/23/20

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Mathias, that makes sense. Thank you for the explanation.

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