Developers Manual:PWscf

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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)}

.ncpp file format

Line Column Descritpion

1 1 ** or 'dft' the exchange and correlation functional used to generate the pseudopotential 'pz' implied if **
2 1 'Name' element symbol
2 Z_{val} number of valence electrons
3 l_{max} maximum angular moment
4 n_{loc} number of local pseudopotential terms
5 n_{nlc} number of non-local pseudopotential terms
6 core_{corr} logical value: whether core correction is present
7 l_{loc} angular momentum of the potential to be used as local pseudopotential
8 bhstype logical value: whether to use BHS parameter transformation
only if 0<n_{loc}<=2 and 0<n_{nlc}<=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_{max}

\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 core_{corr} is true.

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

1 1 Z_{mesh} the atomic charge for mesh generation
2 x_{min} initial linear mesh point \left(r_0=\exp{(x_{min})}/Z_{mesh}\right)
3 \Delta{}x linear interval for logaritmic mesh \left(r_{n+1}=\exp{(\Delta{}x)}r_n\right)
4 n_{mesh} number of radial mesh points
5 n_{wav} number of wavefunctions
only if n_{loc}<=0 and n_{nlc}<=0
repeat block for l=0...l_{max}

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 core_{corr} 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_{wav}

1 comment line
2 1 l angular moment (l=n-1)
2 n_{occ} 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

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 -

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.