Dear siesta users:
Now I have to convert the pseudopotential upf format used in ATK into psf
format used in Siesta or vice versa.
And I saw they are generated by the same progaram "ATOM",so there must be some
way to convert them mutually.
The head of upf file:
---------------------------------------------------------
<PP_INFO>
ATM3 no_date Troullier-Martins
</PP_INFO>
<PP_HEADER>
0 Version Number
C Element
NC Norm - Conserving pseudopotential
T Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
4 Z valence
0 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
3 Max angular momentum component
1006 Number of points in mesh
4 4 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2
2P 1 2
3D 2 0
4F 3 0
</PP_HEADER>
-----------------------------------------------------
while the head of psf file:
------------------------------------------------
N pb nrl pcec
ATM3 12-MAR-06 Troullier-Martins
2s 2.00 r= 1.24/2p 3.00 r= 1.24/3d 0.00 r= 1.24/4f 0.00 r= 1.24/
4 0 1018 0.354107453809E-03 0.125000000000E-01 5.00000000000
Radial grid follows
-------------------------------------------------------
So they are both generate by ATOM,but in siesta ,the ATOM does not have the
functional to generate upf format.
Who can help me out?
Thanks in advance!
Yours Guangping
2010-09-29
Guangping Zhang
