[CP2K-user] [CP2K:12875] Pdos of graphene

[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

On Tue, 11 Feb 2020 at 11:21, Zubair Al Ebad <zubair... at gmail.com>
wrote:

> 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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