BSE Calculation

[ahsan_javed]

Hi, what can be the reason for this error? "N1 differs from file" INCARs are same as of GoWo step. This is not the first time i am doing this step but never encountered this error. VASPRUN.XML has no information about the optical properties due to this issue.

Code: Select all

E-fermi :  -1.0143

 the WAVEDER file was read successfully
energies w= 

 responsefunction array rank=   13283

 min. memory requirement per mpi rank   4434.4 MB, per node   4434.4 MB

 allocating   0 responsefunctions rank= 13283
 Doing            0  frequencies on each core in blocks of            0
 reading now WFULL0001.tmp
 N1 differs from file      8651     13283
 trying to continue anyhow
 reading now WFULL0002.tmp
 N1 differs from file      8593     13283
 trying to continue anyhow
 reading now WFULL0003.tmp
 N1 differs from file      8593     13283
 trying to continue anyhow
 reading now WFULL0004.tmp
 N1 differs from file      8593     13283
 trying to continue anyhow
 reading now WFULL0005.tmp
 N1 differs from file      8593     13283
 trying to continue anyhow
..
..
..

[merzuk.kaltak]

Dear Ahsan Javed,

it seems that the energy cutoff ENCUTGW has changed for the BSE step, compared to the G0W0 calculation.
Can you share your input/output (INCAR, KPOINTS, POSCAR, POTCAR, OUTCAR, stdout) in form of a zip file with us and the vasp version you use?

[ahsan_javed]

It's working; thanks for the right direction. I thought ENCUTGW was only for the GoWo step, but I also took it into consideration due to the updated VASP version, which created confusion for myself. Thanks.