[Pw_forum] Problem with pseudo-potential Pt.pbe-n-van.UPF

Mostafa Dadras jonny at chem.ucla.edu
Tue Feb 5 02:00:30 CET 2013


In order to use this pseudopotential with LDA+U not only should set_hubbard_l.f90 & tabd.f90 be modified in versions 4.3 to include Pt etc.; one must also modify the *.UPF file itself and change the element name from "pt" to "Pt" in the header.  Thanks.  

Yours &c.

Jonny





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