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Semiempirical Van der Waals correction and EPW 
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Joined: Thu Jul 26, 2018 8:25 am
Posts: 23
University: Konstanz
Post Re: Semiempirical Van der Waals correction and EPW
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!


Fri Mar 01, 2019 9:42 pm
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Joined: Thu Dec 06, 2018 8:54 am
Posts: 11
University: Jilin University
Post Re: Semiempirical Van der Waals correction and EPW
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


Thu Mar 14, 2019 10:52 am
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