Conversion tools: ppconvert 

Get the source from http://code.google.com/p/qmctools/

• Original code was developed by Ken Esler.
• It uses the same build system and requirements of QMCPACK
• Include wavefunction tools.

Also see BulkSolidDFTSample Tutorial

output from help

input PPs

casino, fhi bfd, gamess.

BFD pseudopotential 

output PPs

qmcpack (xml) tm, hdf5, upf, fhi, fpmd, casino

reference state

-s_ref "1s(1)" ... s state occupations in ensuing qmc calculation.

-p_ref similar to s but for p states

-d_ref similar to s but for d states

Note that the reference state should include only the valence electrons. For example, for a sodium atom with a neon core, the reference state would be "1s(1)". Note that the "s_ref" needs to include a 1s state (potentially with 0 occupancy), the "p_ref" needs to include a 2p state, and the "d_ref" needs to include a 3d state. One reference state should be included for each channel in the pseudopotential.

options

log_grid. This should always be included for qmcpack PPs (may be default).

Example

for sodium PP from Trail Needs tabulated to qmcpack and pwscf

• Download the summary, pp.dat, and awfn files.
• in the same file execute,

for sodium PP from Trail Needs gamess format to qmcpack and pwscf