[CP2K-user] [CP2K:12690] homo and lumo gap

[Lucas Lodeiro]

Hi. I do not know why this error appears, but if your system is a big
system, with 50 or more atoms, the GW method is not the best for you, due
to the computational cost. In this case I would prefer an hybrid functional
or a pos-calculation correction of homo lumo with a highest level of
theory, as the GW over the monomer.

El lun., 30 de dic. de 2019 5:24 a. m., shabnam borji <
shabna... at gmail.com> escribió:

> Hi,
>
> I searched GW method and find an input for this type of calculation.
>
> This input working for a small molecule like water but my system is a
> polymer with a number of monomers.
>
> when I try this input for one monomer this worked and HOMO-LUMO gap
> estimate near the experimental values but with two monomers or more,
> calculation failed by this error:
>
>  RI-RPA section
>  --------------
>
>   Used number of processes per group:
>      1
>   Maximum allowed memory usage per MPI processes:
>  1024.00 MiB
>   GPW_INFO| Density cutoff [a.u.]:
> 150.0
>   GPW_INFO| Relative density cutoff [a.u.]:
>   25.0
>   RI_INFO| Cholesky decomposition group size:
>      1
>   RI_INFO| Number of groups for auxiliary basis functions
>      8
>   RI_INFO| Occupied  basis set size:
>    31
>   RI_INFO| Virtual   basis set size:
>   979
>   RI_INFO| Auxiliary basis set size:
>  3300
>   RI_INFO| Total memory for (ia|K) integrals:
> 764.10 MiB
>   RI_INFO| Total memory for G0W0-(nm|K) integrals:
>  508.58 MiB
>
>
> ===================================================================================
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   PID 28187 RUNNING AT physchem-System-Product-Name
> =   EXIT CODE: 9
> =   CLEANING UP REMAINING PROCESSES
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
> ===================================================================================
> YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
> This typically refers to a problem with your application.
> Please see the FAQ page for debugging suggestions
>
>
> Do you have any solution for this?
>
> I attached my input and output files in txt format
>
> On Sun, Dec 29, 2019 at 6:19 AM Lucas Lodeiro <eluni... at gmail.com>
> wrote:
>
>> Hi.
>> I can not see your file in my cellphone... But I guess, the band gap
>> subestimation is due to the GGA functional used... This is a typical error
>> of GGA... You can improve it using hybrid functionals o GW approximation.
>> If your system is a solid, HSE functional could give you a very good gap...
>> For a molecule organic B3LYP. That is as a first glance. The particular
>> literature about your topic and material is important too.
>>
>> Regards
>>
>> El sáb., 28 de dic. de 2019 4:57 a. m., shabnam borji <
>> shabna... at gmail.com> escribió:
>>
>>> Hi，everyone！
>>>
>>> I try to calculation the molecular orbitals (MOs) of a semiconductor. my
>>> calculations produced a series of cube files of MOs.
>>>
>>> HOMO and LUMO energy are close to the values in article but the
>>> HOMO-LUMO gap is very smaller than experimental values.
>>>
>>>
>>> calculated gap = 2.840 ev
>>>
>>> experimental = 6 ev
>>>
>>>
>>> can anyone give me some suggestions about my calculation? attached are
>>> my input and output files.
>>>
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