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by andrewshyichuk
Wed May 06, 2020 7:53 pm
Forum: Pseudopotentials and PAW datasets
Topic: Potential problem with Lu JTH v1.1
Replies: 1
Views: 568

Potential problem with Lu JTH v1.1

Dear Users, I've tried to generate a PAW potential using this dataset: https://www.abinit.org/ATOMICDATA/071-lu/index.html, atompaw 4.1.0.6 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 ...