Pseudopotentials

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How-to guides‎ > ‎

Pseudopotentials

How to use it

include in an input file in hamiltonian element.

<hamiltonian name="h0" type="generic" target="e">

<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>

<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>

<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">

<pseudo elementType="C" href="C.BFD.xml" format="xml"/> 

</pairpot>

</hamiltonian>

Pseudopotential requires

wavefunction : target trial wavefunction
source : name of the ionic particleset
format : xml (other options are available but not recommended)

It is possible to mix Coulomb and psuedopotential.

The example below uses a pseudopotential for O(xygen) and the Coulomb potential for H(ydrogen). [Download h2o.ham.xml]

<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">

<pseudo elementType="O" href="O.BFD.xml" format="xml"/>

<pseudo elementType="H">

<header symbol="H" atomic-number="1" zval="1.0" /> 

<local>

<grid type="linear" ri="0.0" rf="1" npts="101" />

</local>

</pseudo>

</pairpot>

Policy

Currently, QMCPACK does not provide any PP with the source distribution.
The pseudopotentials that have been used for published works will be available here (coming soon).
Validating the pseudopotentials is absolutely up to the users. However, the common resources QMCPACK developers use for the production runs are listed below. Please consult the original publications and authors for the pseudopotentials.

Sources for Pseudopotentials

Energy-consistent pseudopotentials for QMC calculations,

M. Burkatzki, C. Filippi, M. Dolg, J. Chem. Phys. 126, 234105 (2007)
Download PP in the GAMESS
Convert it for PW codes and QMCPACK

Casion Pseudopotential library,

"Smooth Relativistic Hartree-Fock Pseudopotentials for H to Ba and Lu to Hg", J.R. Trail and R.J. Needs, J. Chem. Phys. 122, 174109 (2005)

Using ppconvert

Use the conversion tool provided by Ken Esler to convert PP formats for QMCPACK and other electronic structure codes

v.2

h2o.ham.xml

(1k)

ChangMo Yang,

May 23, 2011 7:15 PM

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