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[<g930102@ccit.edu.tw>]

Dear Dr. Martin,

I am study the topics of the GW calculation in group-III nitrides.
I recently did some calculations(just LDA, not GWA) for GaN with 3d 
electrons using ABINIT. I have done for HGH pseudopotentials, and 
the bandgap very close the result of CASTEP.

I have generated a Ga pseudopotential with 3d electrons using
FHI98PP. but I can't get the correct bandgap and valence band
structure, because the Ga 3d too high.

Would you please check my input data and the headers for ABINIT.
and I think your pseudopotentials of group-III nitrides would be 
help for my work. May I have one copy?

Thanks in advance!

Best regards,

Lu Fu-Fa   Oct/22/2002

=======================================================
Lu Fu-Fa, Doctoral Student, E-mail: g930102@ccit.edu.tw
Semiconductors Lab., Dept. of Applied Physics
Chung Cheng Institute of Technology (CCIT), Taiwan
=======================================================


------------------------------------------------------------
/fhi98pp/bin/Elements/TM/07-N 
7.00  1  2  8  0.00 : z  nc  nv iexc rnlc 
    1  0   2.00      : n  l   f 
    2  0   2.00 
    2  1   3.00 
2  t                 : lmax  s_pp_def 
------------------------------------------------------------
07-N.cpi headers for ABINIT PSP Code = 6

Nitride, fhi98PP : Troullier-Martins, LDA CA PW91, l=2 local
 7.000  5.000    990930              zatom,zion,pspdat
 6      7        2   2    467    0   pspcod,pspxc,lmax,lloc,mmax,r2well
4--- These three lines are available for giving more information, later
5
6
7-Here follows the cpi file from the fhi98pp code-

-------------------------------------------------------------
/fhi98pp/bin/Elements/TM/31-Ga-3d
31.00  5  3  8  0.00 : z  nc  nv iexc rnlc 
    1  0   2.00      : n  l   f 
    2  0   2.00 
    2  1   6.00 
    3  0   2.00 
    3  1   6.00 
    3  2  10.00 
    4  0   2.00 
    4  1   1.00 
2  t                 : lmax  s_pp_def 
-------------------------------------------------------------
31-Ga-3d.cpi headers for ABINIT PSP Code = 6

Gallium, fhi98PP : Troullier-Martins, LDA CA PW91, l=2 local
 31.000  13.000    990930              zatom,zion,pspdat
 6      7        2   2    529    0   pspcod,pspxc,lmax,lloc,mmax,r2well
4--- These three lines are available for giving more information, later
5
6
7-Here follows the cpi file from the fhi98pp code-
--------------------------------------------------------------





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