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- Wed May 06, 2020 7:53 pm
- Forum: Pseudopotentials and PAW datasets
- Topic: Potential problem with Lu JTH v1.1
- Replies: 1
- Views: 568
Dear Users, I've tried to generate a PAW potential using this dataset: https://www.abinit.org/ATOMICDATA/071-lu/index.html, atompaw 184.108.40.206 and LDA. It results in an error: Eigenvalues of overlap operator (in the basis of projectors): ... The overlap operator has at leat one negative eigenvalue! It ...