Developers Manual:FHI98md

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FHI98md uses the pseudopotentials generated by the fhi98PP code in the .cpi file format. Format similar to .cpi file format. But now lines 2 to 11 are used to hold the parameters of the pseudopotential defined has proposed in BHS:

V_l^{ps}=V_{core}+\Delta{}V_l^{ps} where

V_{core}(r)=-\frac{Z_v}{r}\left(\sum_{i=1}^2c_i^{core}\mathrm{erf}\left((\alpha_i^{core})^{1/2}r\right)\right), with c_1^{core}+c_2^{core}=1, and

\Delta{}V_l^{ps}(r)=\sum_{i=1}^3\left(A_i^l+B_i^lr^2\right)\exp{\left(-\alpha_i^lr^2\right)}

fort.1[1-6] files

Line Column

1 1 c_1^{core}
2 \alpha_1^{core}
3 c_2^{core}
4 \alpha_2^{core}
repeat block for l=0...2

repeat line for i=1...3

3l+i+1 1 \alpha_i^l
2 A_i^l
3 B_i^l

Exchange and Correlation

The Exchange and Correlation table for the fhi98PP Pseudopotential Generation Program. More detailed citatations 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

P. Kratzer, C. G. Morgan, E. Penev, A. L. Rosa, A. Schindlmayr, L. G. Wang and T. Zywietz. FHI98MD Computer code for density-functional theory calculations for poly-atomic systems User's Manual. August 1999.

A. L. da Rosa, S. M. Lee and E. Penev. The FHIMD Toolkit User's Manual. April 2002.

G. B. Bachelet, D. R. Hamann and M. Schüter. Pseudopotentials that work: from H to Pu. Physical Review B, 26(8):4199-4227, October 1982.

FHI98md source code. Undocumented format caveat usor!