Developers Manual:FHI98md

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

$V_{core}(r)=-{\frac {Z_{v}}{r}}\left(\sum _{i=1}^{2}c_{i}^{core}\mathrm {erf} \left((\alpha _{i}^{core})^{1/2}r\right)\right)$, with $c_{1}^{core}+c_{2}^{core}=1$, and

$\Delta {}V_{l}^{ps}(r)=\sum _{i=1}^{3}\left(A_{i}^{l}+B_{i}^{l}r^{2}\right)\exp {\left(-\alpha _{i}^{l}r^{2}\right)}$

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!