ayakon
commented
3 years ago I got the same problem. I could generate GGA basis, but failed for LDA basis. I used LibXC 3.3.8, and couldn't solve this problem yet.
Ayako Nakata
I have been trying to generate some LDA basis sets and have found that for all elements and basis set sizes MakeIonFiles will SEGFAULT. The error isn't obvious to me, but I have included all files necessary to replicate the issue assuming it is not an issue with my binary or linked libraries. I have only included samples of the issue with H and Si.
The pseudopotentials and inputs are the same as those found in: https://github.com/OrderN/CONQUEST-release/tree/master/pseudo-and-pao
Without the same Intel compiler, FFTW and LibXC versions I have, do you successfully generate the basis? If so, could you let me know what compilers and libraries you're using? It's possible there is something wrong with my binary or libraries, but I have had success running CONQUEST in the past with these.
Code versions and compile environment:
- BasisGeneration/Conquest version 1.0.3 (8dc94a8 https://github.com/OrderN/CONQUEST-release/commit/8dc94a8907b6a21b25f6a4340aeb990c8daa9bbf)
- Intel compiler version 2019.3.199
- FFTW version 3.3.8
- LibXC version 4.3.4
- CPU info: Intel Xeon E5-2665
bad-basis-gen.tar.gz https://github.com/OrderN/CONQUEST-release/files/4905816/bad-basis-gen.tar.gz
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smujahed
davidbowler
I have been trying to generate some LDA basis sets and have found that for all elements and basis set sizes MakeIonFiles will SEGFAULT. The error isn't obvious to me, but I have included all files necessary to replicate the issue assuming it is not an issue with my binary or linked libraries. I have only included samples of the issue with H and Si.
The pseudopotentials and inputs are the same as those found in: https://github.com/OrderN/CONQUEST-release/tree/master/pseudo-and-pao
Without the same Intel compiler, FFTW and LibXC versions I have, do you successfully generate the basis? If so, could you let me know what compilers and libraries you're using? It's possible there is something wrong with my binary or libraries, but I have had success running CONQUEST in the past with these.
Code versions and compile environment:
bad-basis-gen.tar.gz