Index of /espresso_v6.1/i386_linux26/qe-6.1/upftools
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Unified Pseudopotential File (UPF) Specifications - see:
http://www.quantum-espresso.org/wiki/index.php/Unified_pseudopotential_format
Available converters to UPF from:
CASINO tabulated format (see below)
CPMD (TYPE=NUMERIC, LOGARITHMIC, CAR, GOEDECKER)
Fritz-Haber numerical format, either ".cpi" (fhi88pp) or ".fhi" (abinit)
David Vanderbilt's code format (formatted or binary)
Old Norm-Conserving PWSCF format (deprecated)
Old "RRKJ3" PWSCF format (deprecated)
Old Norm-Conserving CP90 format (deprecated)
Pseudopotentials in PWSCF and CASINO
====================================
Two utilities are provided with the Quantum Espresso distribution to
enable the PWscf code to be used in conjunction with the CASINO quantum
Monte Carlo code.
Of course all pseudopotentials generated via these automatic tools should
be tested before being used for production runs.
It should be noted that ultrasoft and PAW pseudopotentials cannot be used
with the CASINO code. Currently only UPF files containing norm-conserving
pseudopotentials can be converted using these utilities.
============
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 file name specified in inputpp. Any
errors are communicated to the user via stderr.
Usage:
./casino2upf.x < inputpp
A sample inputpp file for converting a Trail and Needs pseudopotential
would be:
inputpp:
&inputpp
pp_data='pp.data'
upf_file='my_pseudo_potential.UPF'
/
3
awfn.data_s1_2S
awfn.data_p1_2P
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.
A note on the radial grid
-------------------------
The utility currently performs no interpolation and attempts to use the
same radial 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 interpolation from a different non-standard grid is required then the
current 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 .
===========
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.
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.