[Pw_forum] Use of FHI generated pseudopotential
Erik Ylvisaker
eylvisaker at physics.ucdavis.edu
Fri Jun 16 20:19:38 CEST 2006
I have some pseudopotentials which were generated with the FHI code that I'm trying to use with pwscf.
I used the fhi2upf utility, and I enter in the information (which I believe is correct) for converting the pseudopotential (output attached as fhi2upf.output.txt). One issue I notice is when I run pw.x, it outputs this:
PSEUDO 1 is Li zval = 1.0 lmax= 3 lloc= 0
(in numerical form: 433 grid points, xmin = 0.00, dx = 0.0000)
However, the local potential for this pseudopotential should be 2, as was entered into fhi2upf. I can fix this manually in the UPF file, but I don't know what part of the file needs to be modified to do that. Can someone tell me what needs to be changed? It gives reasonable results for relaxation of atoms, but I think dynamical properties (phonons, el-ph coupling) may be more sensitive to this type of issue?
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