Developers Manual:fhi98PP

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Fritz-Haber Institut norm-conserving pseudopotential generator.

[edit]

.cpi file format

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

Line

Column

Description

Z i o n

number of valence electrons.

l m a x + 1

number of pseudopotential components.

repeat line for

i = 1...10

i+1

unused (more details at FHI98md)

repeat block for $l = 0... l m a x$ , $n = 12$

$l (m m a x + 1) + n$	1	$m m a x$	number of radial mesh points
	2	$a m e s h$	mesh multiplicative increment ( $r n + 1 = a m e s h r n$ )

repeat line for $m = 1... m m a x$

$l (m m a x + 1) + n + m$	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 $m = 1... m m a x$ , $k = (l m a x + 1)(m m a x + 1) + n - 1$

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

[edit]

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	-

[edit]

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.

Retrieved from "http://www.tddft.org/programs/octopus/wiki/index.php/Developers_Manual:fhi98PP"

Developers Manual:fhi98PP

From OctopusWiki

.cpi file format

Exchange and Correlation

references

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