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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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DOES ANYONE HAVE THE PSEUDO POTENTIAL IODINE martin troullier PBE ? #94

Closed yagolopes2302 closed 1 year ago

yagolopes2302 commented 1 year ago

DOES ANYONE HAVE THE PSEUDO POTENTIAL IODINE martin troullier PBE for CPMD ?

prckent commented 1 year ago

This question is probably best addressed on a CPMD mailing list or support forum -- the library here is for quantum chemistry and other many body techniques such as Quantum Monte Carlo, not density functional methods and codes. I was able to find several sources of Troullier Martins files, some LDA and some PBE. See e.g. https://www.abinit.org/sites/default/files/PrevAtomicData/psp-links/gga_fhi.html and https://www.abinit.org/norm-conserving-pseudopotentials . You would likely need to adapt the format or regenerate them. Good luck.