Problem running PAW with HF exchange / hybrid functional

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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cgs12
Posts: 16
Joined: Thu Apr 27, 2017 6:27 pm

Problem running PAW with HF exchange / hybrid functional

Post by cgs12 » Fri Aug 11, 2017 8:19 pm

Hi,

I am trying to run an Abinit test case v7/t70.in, which implements PAW and GGA (ixc = 11 for dataset 1) and HF exchange (ixc = 40 for dataset 2). However, the code stops running at the beginning of dataset 2. Please find attached the corresponding log file and output file. I'm using the latest version of Abinit (8.4.2). I would like to ask how this issue can be resolved? Does it have to do with the installation such that the computation of Fock exchange with PAW doesn't work? It works fine for Fock exchange with norm-conserving pseudopotential, and LDA with PAW.

Thanks! Any suggestions are greatly appreciated!
Attachments
log-t70.pdf
Log file
(121.41 KiB) Downloaded 306 times
t70.pdf
Output file
(49.35 KiB) Downloaded 298 times

LeonardFlaherty
Posts: 1
Joined: Wed Jan 17, 2018 7:22 am

Re: Problem running PAW with HF exchange / hybrid functional

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Re: Problem running PAW with HF exchange / hybrid functional

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