[CPMD-list] Anybody recognizes this PP format?

[Axel Kohlmeyer]

On Wed, 21 May 2008, Rafael R. Pappalardo wrote:

RP> Dear CPMD users,

dear rafael,

RP> I have found a web page 
RP> https://www.fsis.iis.u-tokyo.ac.jp/apps/result/software/nanoscal/periodic.jsp
RP> where there is a periodic table with some pseudopotentials developed using the 
RP> CIAO program and intended to be used by the program PHASE (a pwpp code). 
RP> Unfortunately I am unable to read the manuals because they are written in 
RP> japanese. 
RP> 
RP> I wonder if anybody recognizes the format of the pseudopotential file and can 
RP> tell me if they can be used with CPMD.

not as such. the format looks like a custom format (like all codes 
have). in principle it should be possible to write a converter
if this is a regular numerical norm-conserving potential, that is.

but to do this one needs to see what the respective atomic code
does and how it stores the information, and what the units are.

cheers,
   axel.

RP> 
RP> The beginning of the Oxygen PP is:
RP> 
RP>     8   6   3   0   2  : zatom, ival, iloc, itpcc
RP> ggapbe   : name
RP>     18.090000    7.190000    1.422400   -0.422400  :   alp,cc
RP>    1501   96.000000   60.000000  :   nmesh,  xh, rmax
RP> VALL
RP>  -0.81478944407130350E+06 -0.80635996491120030E+06 -0.79801806286726760E+06
RP>  -0.78976283266783910E+06 -0.78146961636149080E+06 -0.77351623214723670E+06
RP>  -0.76549811907538170E+06 -0.75758083922418270E+06 -0.74974464634600960E+06
RP> 
RP> Thanks for the help.
RP> 
RP> Rafael
RP> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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