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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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
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In cp2k tests or exercises there are any samples of pos-calculation correction theory input?
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<input.txt><1mono.txt><2mono.txt>