[CPMD-list] XC in the pseudopotential file

[cpmd]

Dear CPMD community,

	I want to generate the Troullier-Martins type pseudopotential by
using the fhi98PP package. Then I use the scilab-script from Walter Langel
(I get it from the mailing list at 2002-02) to convert its output file
ncpp.cpi to the CPMD format. However, it don't have the &ATOM and &INFO
section.

	In &ATOM section, we should have 4 entries, 

 Z  =   13
 ZV =    3
 XC = 1100        .666667
 TYPE = NORMCONSERVING BHS

	The first one (Z) should be the atomic number, the second one (ZV)
should be the number of valance electron. Now, I want to ask how to set
the third and the 4 entry. 

	From the is Goedecker's pseudopotential generation package (in the
file pseudo.f), I know that

LDA  should be 1100
PADE should be 0900 
BONL should be 1110
BP   should be 1111
PW   should be 1134
BLYP should be 1312 

	However, in the fhi98PP, we have the following
exchange-correlation function:
    1  LDA   Wigner
    2  LDA   Hedin/Lundqvist
    3  LDA   Ceperley/Alder Perdew/Zunger (1980)           
    4  GGA   Perdew/Wang (1991)
    5  GGA   Becke (1988) X, Perdew (1986) C
    6  GGA   Perdew/Burke/Ernzerhof (1996)
    7  LDA   like 8 + MacDonald/Vosko relativistic correction
    8  LDA   Ceperley/Alder Perdew/Wang (1991)
    9  GGA   Becke (1988) X, Lee/Yang/Parr (1988) C
   10  GGA   Perdew/Wang (1991) X, Lee/Yang/Parr (1988) C


	How can I relate the one in phi98PP to CPMD? Also, how to set the
second value (in this example, it is to 0.666667)? 

	Finally, how to set the the fourth entry TYPE = xxxx. 

Thanks!

Chan Siupang