[CP2K-user] [CP2K:12691] homo and lumo gap

[shabnam borji]

In cp2k tests or exercises <https://www.cp2k.org/exercises> there are any
samples of pos-calculation correction theory input?

On Mon, Dec 30, 2019 at 5:52 PM Lucas Lodeiro <eluni... at gmail.com> wrote:

> 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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