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EIGENVAL of low scaling GW with hybrid Openmp/MPI VASP

PostPosted: Sat Jul 21, 2018 9:23 pm
by wxiaom86
Hello,

I tried using the low scaling GW, i.e., real space-imaginary time scheme, within the hybrid Openmp/MPI version of VASP. It seems that the DFT other than GW energies are printed in the EIGENVAL file. The GW energies can be only found in the OUTCAR. Also, the epsilon_diag data are missing in the vasprun.xml.

Best,

Xiaoming Wang

Re: EIGENVAL of low scaling GW with hybrid Openmp/MPI VASP

PostPosted: Mon Jul 23, 2018 9:17 am
by admin
Thank you for pointing this out,
we will work on this.

Re: EIGENVAL of low scaling GW with hybrid Openmp/MPI VASP

PostPosted: Thu Aug 09, 2018 4:41 pm
by wxiaom86
admin wrote:Thank you for pointing this out,
we will work on this.

I also compared the band gaps. It seems that the G0W0 band gap of the hybrid openmp/mpi version is usually 0.02-0.04 eV smaller than that of the pure MPI version.
The GW0 band gap of the hybrid version seems go far away from that of the pure MPI version.

Best,
Xiaoming Wang