Developers Manual:PWscf

From OctopusWiki

parameters of the pseudopotential defined has proposed in BHS:

$V_l^{ps}=V_{local}+\Delta{}V_l^{ps}$ where

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

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

[edit]

.ncpp file format

Line

Column

Descritpion

** or 'dft'

the exchange and correlation functional used to generate the pseudopotential 'pz' implied if **

'Name'

element symbol

Z v a l

number of valence electrons

l m a x

maximum angular moment

n l o c

number of local pseudopotential terms

n n l c

number of non-local pseudopotential terms

c o r e c o r r

logical value wether core correction is present

l l o c

angular momentum of the potential to be used as local pseudopotential

bhstype

logical value wether to use BHS parameter transformation

only if

0 < n l o c < = 2

and

0 < n n l c < = 3

$\alpha_1^{local}$ , $\alpha_2^{local}$ , $c_1^{local}$ , $c_2^{local}$

implied do loop unknown format possibly compiler dependent number of lines and columns

repeat block for $l = 0... l m a x$

$\left(\alpha_i^l,i=1...3\right)$ , $\left(A_i^l,i=1...3\right)$ , $\left(B_i^l,i=1...3\right)$			implied do loop unknown format possibly compiler dependent number of lines and columns

only if $c o r e c o r r$ is true.

1	1	a_nlcc	????
	2	b_nlcc	????
	3	alpha_nlcc	????

Z m e s h

the atomic charge for mesh generation

x m i n

initial linear mesh point $\left(r_0=\exp{(x_{min})}/Z_{mesh}\right)$

Δ x

linear interval for logaritmic mesh $\left(r_{n+1}=\exp{(\Delta{}x)}r_n\right)$

n m e s h

number of radial mesh points

n w a v

number of wavefunctions

only if

n l o c < = 0

and

n n l c < = 0

repeat block for $l = 0... l m a x$

1			comment line

$\left(V_i^l,i=1...n_{mesh}\right)$			ionic pseudopotencial (in rydberg(?)), implied do loop unknown format possibly compiler dependent number of lines and columns

only if $c o r e c o r r$ is true.

$\left(\rho_i(r),i=1...n_{mesh}\right)$			core correction, implied do loop unknown format possibly compiler dependent number of lines and columns

repeat block for $n = 0... n w a v$

1			comment line
2	1	l	angular moment $(l = n - 1)$
	2	$n o c c$	occupation number

$\left(\chi_i^n,i=1...m_{mesh}\right)$			radial pseudo wavefunction, normalized as $\int_0^{\infty}\vert\chi_i^{n}(r)\vert{}^2dr=1$ , implied do loop unknown format possibly compiler dependent number of lines and columns

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Exchange and Correlation

Code	Exchange	Correlation	Correction


sla	Slater	-	-
pz	PerdewZunger1981	PerdewZunger1981	-
vwn	Slater	VoskoWilkNusair1980	-
lyp	Slater	LeeYangParr1988	-
pw	PerdewBurkeWang1996	PerdewBurkeWang1996	-
wig	Wigner1934	Wigner1934	-
hl	HedinLundqvist1971	HedinLundqvist1971	-
obz	PerdewZunger1981	PerdewZunger1981	OrtizBallone1994
obw	PerdewBurkeWang1996	PerdewBurkeWang1996	OrtizBallone1994
gl	GunnarssonLundqvist1976	GunnarssonLundqvist1976	-
b88	Becke1988	-	-
ggx	PerdewWang1992	-	-
pbe	PerdewBurkeErnzerhof1996	PerdewBurkeErnzerhof1996	-
p86	-	Perdew1986	-
ggc	-	PerdewWang1992	-
blyp	Becke1988	LeeYangParr1988	-
pw91	PerdewWang1992	PerdewWang1992	-
bp	Becke1988	Perdew1986	-

[edit]

references

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.

PWscf available pseudopotential formats documentation

PWscf set of programs for electronic structure calculations version 1.2.* source code.

Opium pseudopotential generator 2.0.2 source code.

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

Developers Manual:PWscf

From OctopusWiki

.ncpp file format

Exchange and Correlation

references

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