[CPMD-list] Anybody recognizes this PP format?

Rafael R. Pappalardo rafapa at us.es
Wed May 21 09:01:46 CEST 2008


Dear CPMD users,
I have found a web page 
https://www.fsis.iis.u-tokyo.ac.jp/apps/result/software/nanoscal/periodic.jsp
where there is a periodic table with some pseudopotentials developed using the 
CIAO program and intended to be used by the program PHASE (a pwpp code). 
Unfortunately I am unable to read the manuals because they are written in 
japanese. 

I wonder if anybody recognizes the format of the pseudopotential file and can 
tell me if they can be used with CPMD.

The beginning of the Oxygen PP is:

    8   6   3   0   2  : zatom, ival, iloc, itpcc
ggapbe   : name
    18.090000    7.190000    1.422400   -0.422400  :   alp,cc
   1501   96.000000   60.000000  :   nmesh,  xh, rmax
VALL
 -0.81478944407130350E+06 -0.80635996491120030E+06 -0.79801806286726760E+06
 -0.78976283266783910E+06 -0.78146961636149080E+06 -0.77351623214723670E+06
 -0.76549811907538170E+06 -0.75758083922418270E+06 -0.74974464634600960E+06

Thanks for the help.

Rafael
-- 
Dr. Rafael R. Pappalardo
Dept. Physical Chemistry, Univ. de Sevilla (Spain)
e-mail: rafapa at us.es


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