[Pw_forum] GIPAW pseudopotentials

Josef Zwanziger jzwanzig at dal.ca
Thu Feb 14 09:09:13 CET 2008

I have been looking at the GIPAW modules in the 4.0cvs pre-release, and while 
I can compile and run the example without problem, it's not clear how to make 
pseudopotentials for GIPAW for other atoms. I notice that the given test 
pseudopotentials, for silicon for example, include blocks of GIPAW specific 
data, but I can't find any corresponding options in the ld1 input files or 
for that matter the ld1 source code that corresponds to these options. Also 
unclear is whether the GIPAW module as currently available works with 
non-norm-conserving data, or currently only with norm-conserving data. Any 
clarification would be helpful.

Josef W. Zwanziger
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dept. of Chemistry and Inst. for Research in Materials
Dalhousie University
Halifax B3H 4J3 Canada
+1 (902) 494-1960
jzwanzig at dal.ca

On sabbatical January-July 2008
Max Planck Institute for Polymer Research
Mainz, Germany

More information about the users mailing list