EIGENVAL of low scaling GW with hybrid Openmp/MPI VASP

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wxiaom86
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EIGENVAL of low scaling GW with hybrid Openmp/MPI VASP

#1 Post by wxiaom86 » Sat Jul 21, 2018 9:23 pm

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

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

#2 Post by admin » Mon Jul 23, 2018 9:17 am

Thank you for pointing this out,
we will work on this.

wxiaom86
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Re: EIGENVAL of low scaling GW with hybrid Openmp/MPI VASP

#3 Post by wxiaom86 » Thu Aug 09, 2018 4:41 pm

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

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