Semiempirical Van der Waals correction and EPW

General discussion around the EPW software

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MaxS
Posts: 25
Joined: Thu Jul 26, 2018 8:25 am
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Re: Semiempirical Van der Waals correction and EPW

Post by MaxS »

I switched software:
QE v6.3 ---> QE v6.4rc
OpenMPI 3.0 ---> OpenMPI 3.1
MKL 11.3.4 ---> MKL 2017

The error is gone.

PS: The important part was actually to switch from the intel compiler to the gnu compiler!
Zhe_L
Posts: 13
Joined: Thu Dec 06, 2018 8:54 am
Affiliation:

Re: Semiempirical Van der Waals correction and EPW

Post by Zhe_L »

Hi

I did a calculation with vdw_corr='DFT-D' and didn't have any problem.

I hope it is helpful to anyone.

Best Regard
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