[CPMD-list] PP for hydrogen

artewari artewari at indiatimes.com
Tue Oct 22 18:35:57 CEST 2002


Hello CPMD colleagues,
 
I am just new to this research area and I am learning the technique.
 
Well,..  I was trying to generate TM type pseudo potentials for some elements using FHI98PP package. In many case I could generate the PPs without any problems. However, I also tried to generate TM type PP for hydrogen, but the calculation stops and core was dumping. 
The error while I tried to generate the PP is:
$psgen –o H 01-H_tm.ini
Segmentation fault (core dumped)
Foreach: No match
 
The input file I used is (01-H_tm.ini):
 
   1.00     0    1    8     0.00    : z  nc  nv iexc rnlc
        1    0        1.00             : n  l   f
2    t                                    : lmax  s_pp_def
0    0.00       0.00      t           : lt  rct  et  s_pp_type
 
I also tried to generate Hamman PP using the input given in the code, but again the same error comes and core was dumping.
 
Now my question is, the error while generating PP for hydrogen (also He) is because hydrogen doesn’t have any core electrons (as well for He)? 
If that is the case, is it possible to generate the pseudopotentials for hydrogen?? 
If possible, then how to generate TM type pseudopotential for hydrogen?
 
Could any one of you give their comments and suggestions on this?
 
Thanks in adv,
 
Regards,
Arvind
 
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