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

[Thomas Kühne]

Dear Shabnam, 

don’t forget the memory requirement to store the necessary 
integrals when going to more complex systems! I suspect 
that you may be running out of memory … 

Cheers, 
Thomas

> Am 30.12.2019 um 14:24 schrieb shabnam borji <shabna... at gmail.com>:
> 
> 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 <mailto: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 <mailto: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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> <input.txt><1mono.txt><2mono.txt>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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