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Some minor changes to upftools/README. 

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@ -23,10 +23,10 @@ tested before being used for production runs.
casino2upf.x
============
The first of these is casino2upf.x . This utility takes a given CASINO
tabulated pseudopotential file and one or more awfn.data files specifying the
pseudoatomic wavefunctions to be used in creating the Kleinman-Bylander projectors.
A UPF file containing the projectors and the local potential is then written to
The first of these is casino2upf.x . This utility takes a given CASINO tabulated
pseudopotential file and one or more awfn.data files specifying the pseudoatomic
wavefunctions to be used in creating the Kleinman-Bylander projectors. A UPF
file containing the projectors and the local potential is then written to
stdout. Any errors are communicated to the user via stderr.
Usage:
@ -44,10 +44,10 @@ inputpp:
awfn.data_d1_2D
Here pp_data specifies the name and location of the file containing the CASINO
pseudopotential. The utility then expects an input card after &inputpp consisting
of the number of awfn.data files supplied (in this case 3) and then their names.
The files are searched sequentially so the first s wavefunction found will be used
for the s projector, first p for the p projector and so on.
pseudopotential. The utility then expects an input card after &inputpp
consisting of the number of awfn.data files supplied (in this case 3) and then
their names. The files are searched sequentially so the first s wavefunction
found will be used for the s projector, first p for the p projector and so on.
A note on the radial grid
@ -56,35 +56,37 @@ The utility currently performs no interpolation and attempts to use the same rad
grid as the original pseudopotential. It therefore assumes that the grid will be of
the standard form used by Trail and Needs.
If this is not the case the flag tn_grid=.false. can be set in the input file. The
standard logarithmic form, r(i)=exp(xmin + i*dx) / Z is then assumed. Values for xmin
and dx can also be specified in the input file in the usual way.
If this is not the case the flag tn_grid=.false. can be set in the input file.
The standard logarithmic form, r(i)=exp(xmin + i*dx) / Z is then assumed. Values
for xmin and dx can also be specified in the input file in the usual way.
If interpolation from a different non-standard grid is required then the current
recommended route is to use the casino2pwscf utility supplied with the CASINO
distribution. This produces the older GON format that is (currently) still read by PWscf.
recommended route is to use the casino2gon utility supplied with the CASINO
distribution. This produces the older GON format that is (currently) still read
by PWscf.
Ghost states
------------
The Kleinman-Bylander form can unfortunately introduce ghost states into some calculations.
If this does occur we recommend that the pseudopotential is re-converted using a
different local channel. The local channel can be specified in the original CASINO
pp.data file and is read in automatically by casino2upf.x .
The Kleinman-Bylander form can unfortunately introduce ghost states into some
calculations. If this does occur we recommend that the pseudopotential is
re-converted using a different local channel. The local channel can be specified
in the original CASINO pp.data file and is read in automatically by
casino2upf.x .
===========
up2casino.x
===========
This utility takes a standard UPF pseudopotential from standard input and writes
a CASINO tabulated pseudopotential file to standard output. Any errors are communicated
via stderr.
This utility takes a standard UPF pseudopotential from standard input and writes
a CASINO tabulated pseudopotential file to standard output. Any errors are
communicated via stderr.
Usage:
./up2casino.x < pseudo.UPF > pp.data
Care must be taken that the resulting pseudopotential file spec fies the required local
channel. Also this utility should only be used with norm-conserving pseudopotentials.
Care must be taken that the resulting pseudopotential file spec fies the
required local channel. Also this utility should only be used with
norm-conserving pseudopotentials.