[CP2K-user] [CP2K:12867] Pdos of graphene

Zubair Al Ebad zubair... at gmail.com
Tue Feb 11 10:21:42 UTC 2020


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

On Tue, Feb 11, 2020 at 4:13 PM Zubair Al Ebad <zubair... at gmail.com>
wrote:

> 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....
>
> On Sun, Feb 9, 2020 at 1:21 PM Patrick Gono <patri... at gmail.com>
> wrote:
>
>> 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
>>
>> On Sun, 9 Feb 2020 at 02:28, Ebad <zubair... at gmail.com> wrote:
>>
>>> 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!!!
>>>
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