Pdos of graphene

[Ebad]

hello everyone!!

I'm trying to get the pdos of graphene. After running the code, i got the output file, but no .pdos file....

it will be very helpful if i could get a solution....

I'm giving my input and output files...Thanks in advance!!!

[Patrick Gono]

Dear Ebad,

You use PRINT_LEVEL MEDIUM in your GLOBAL section, but the .pdos files are by default when PRINT_LEVEL is set to DEBUG only.

You simply need to manually switch on the printing of the desired quantity:

&PRINT

    &PDOS  ON

        ...

    &END PDOS

&END PRINT

Yours sincerely,

Patrick Gono

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[Zubair Al Ebad]

Dear Patrick,

Thank you very much for your kind concern.

I've changed my input file by setting pdos ON but still not getting any .pdos file....I've used the terminal command-- mpirun -n 2 cp2k.popt -i graphene_pdos.inp -o graphene_pdos.out &

Here's my input and only output file attached....

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[Zubair Al Ebad]

However, when I changed the PRINT_LEVEL to DEBUG, I got some additional output files but no .pdos files. I'm attaching my input file and the output files i got. It will be very helpful if you could find me a solution.

Thanks in advance....

Yours sincerely,

Ebad

[Patrick Gono]

Dear Ebad,

Regarding the former of your two emails: is this the whole output file? Because the calculation did not terminate properly. That's why the printing of the .pdos files didn't happen. I have just run the same input file with the precompiled serial version of CP2K 4.1 I have on my workstation, and it finished properly, and printed the .pdos files. Take a look at the attached output and compare to yours -- they are virtually identical up until line 544 of my output, where your output suddenly stops.

Are you sure your executable is well compiled? Could you try with a different compilation, or on a different machine? Do other calculations finish successfully, is this issue just related to this one?

Yours sincerely,

Patrick Gono

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