Developers Manual:fhi98PP

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Fritz-Haber Institut norm-conserving pseudopotential generator.

.cpi file format

The units used are Bohr for length and Hartree for energy.

Line Column Description

1 1 Z^{ion} number of valence electrons.
2 l_{max}+1 number of pseudopotential components.

repeat line for i=1...10

i+1 - - unused (more details at FHI98md)

repeat block for l=0...l_{max}, n=12

l(m_{max}+1)+n 1 m_{max} number of radial mesh points
2 a_{mesh} mesh multiplicative increment (r_{n+1}=a_{mesh}r_n)

repeat line for m=1...m_{max}

l(m_{max}+1)+n+m 1 m radial mesh index
2 r_m radial coordinate (in bohr)
3 u_l^{ps}(\epsilon_l^{ps};r_m) radial pseudo wavefunction, normalized as \int_0^{\infty}\vert{}u_l^{ps}(r)\vert{}^2dr=1
4 V_l^{ps}(r_m) ionic pseudopotential (in hartree)
only if using nonlinear core-valence exchange-correlation with a partial core.

repeat line for m=1...m_{max}, k=(l_{max}+1)(m_{max}+1)+n-1

k+m 1 r_m radial coordinate (in bohr)
2 \rho^{core}(r_m) partial core density, normalized as \int_0^{\infty}r^2\rho^{core}(r)dr=N^{core}
3 first radial derivative
4 second radial derivative

Exchange and Correlation

The Exchange and Correlation table for the fhi98PP Pseudopotential Generation Program. More detailed citations can be found on Exchange and Correlation page.


Code Exchange Correlation Correction

0 - - -
1 Wigner1934 Wigner1934 -
2 HedinLundqvist1971 - -
3 PerdewZunger1981 PerdewZunger1981 -
4 PerdewWang1992 PerdewWang1992 -
5 Becke1988 Perdew1986 -
6 PerdewBurkeErnzerhof1996 PerdewBurkeErnzerhof1996 -
7 PerdewBurkeWang1996 PerdewBurkeWang1996 MacDonaldVosko1979
8 PerdewBurkeWang1996 PerdewBurkeWang1996 -
9 Becke1988 LeeYangParr1988 -
10 PerdewWang1992 LeeYangParr1988 -
11 Slater - -
12 KriegerLiIafrate1990 - -
13 KriegerLiIafrate1990 - -
14 HammerHansenNorskov1999 HammerHansenNorskov1999 -
15 ZhangYang1998 ZhangYang1998 -
16 Perdew1999 Perdew1999 -
17 PerdewBurkeErnzerhof1996 PerdewBurkeErnzerhof1996 -
18 KriegerLiIafrate1990 PerdewBurkeWang1996 -
19 KriegerLiIafrate1990 PerdewBurkeErnzerhof1996 -

references

M. Fuchs and M. Scheffler. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Comput. Phys. Commun., 119:67-98, 1999.

M. Fuchs and E. Penev. Constructing pseudopotentials with the program fhi98PP. 2003.