2011-03-24 23:30:21 +08:00
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Unified Pseudopotential File (UPF) Specifications - see:
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2018-07-10 23:17:45 +08:00
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http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format
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2011-03-24 23:30:21 +08:00
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2011-03-24 23:34:05 +08:00
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Pseudopotentials in PWSCF and CASINO
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====================================
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2011-03-30 00:35:28 +08:00
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Two utilities are provided with the Quantum Espresso distribution to
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enable the PWscf code to be used in conjunction with the CASINO quantum
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Monte Carlo code.
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2011-03-24 23:34:05 +08:00
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2011-03-30 00:35:28 +08:00
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Of course all pseudopotentials generated via these automatic tools should
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be tested before being used for production runs.
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2011-03-24 23:34:05 +08:00
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2011-05-24 21:07:54 +08:00
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It should be noted that ultrasoft and PAW pseudopotentials cannot be used
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with the CASINO code. Currently only UPF files containing norm-conserving
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pseudopotentials can be converted using these utilities.
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2011-03-27 02:36:16 +08:00
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============
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casino2upf.x
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============
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2011-03-24 23:34:05 +08:00
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2011-03-30 00:35:28 +08:00
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The first of these is casino2upf.x . This utility takes a given CASINO
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tabulated pseudopotential file and one or more awfn.data files specifying
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the pseudoatomic wavefunctions to be used in creating the
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Kleinman-Bylander projectors. A UPF file containing the projectors and the
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2011-08-08 20:45:46 +08:00
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local potential is then written to the file name specified in inputpp. Any
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errors are communicated to the user via stderr.
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2011-03-27 02:36:16 +08:00
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Usage:
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2011-08-08 20:45:46 +08:00
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./casino2upf.x < inputpp
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2011-03-27 02:36:16 +08:00
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2011-03-30 00:35:28 +08:00
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A sample inputpp file for converting a Trail and Needs pseudopotential
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would be:
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2011-03-27 02:36:16 +08:00
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inputpp:
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&inputpp
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pp_data='pp.data'
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2011-08-08 20:45:46 +08:00
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upf_file='my_pseudo_potential.UPF'
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2011-03-27 02:36:16 +08:00
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/
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3
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awfn.data_s1_2S
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awfn.data_p1_2P
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awfn.data_d1_2D
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2011-03-30 00:35:28 +08:00
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Here pp_data specifies the name and location of the file containing the
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CASINO pseudopotential. The utility then expects an input card after
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&inputpp consisting of the number of awfn.data files supplied (in this
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case 3) and then their names. The files are searched sequentially so the
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first s wavefunction found will be used for the s projector, first p for
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the p projector and so on.
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2011-03-27 02:36:16 +08:00
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A note on the radial grid
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-------------------------
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2011-03-30 00:35:28 +08:00
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The utility currently performs no interpolation and attempts to use the
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same radial grid as the original pseudopotential. It therefore assumes
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that the grid will be of the standard form used by Trail and Needs.
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2011-03-27 02:36:16 +08:00
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2011-03-30 00:35:28 +08:00
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If this is not the case the flag tn_grid=.false. can be set in the input
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file. The standard logarithmic form, r(i)=exp(xmin + i*dx) / Z is then
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assumed. Values for xmin and dx can also be specified in the input file in
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the usual way.
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2011-03-27 02:36:16 +08:00
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2011-03-30 00:35:28 +08:00
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If interpolation from a different non-standard grid is required then the
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current recommended route is to use the casino2gon utility supplied with
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the CASINO distribution. This produces the older GON format that is
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(currently) still read by PWscf.
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2011-03-27 02:36:16 +08:00
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Ghost states
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------------
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2011-03-30 00:35:28 +08:00
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The Kleinman-Bylander form can unfortunately introduce ghost states into
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some calculations. If this does occur we recommend that the
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pseudopotential is re-converted using a different local channel. The local
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channel can be specified in the original CASINO pp.data file and is read
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in automatically by casino2upf.x .
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2011-03-27 02:36:16 +08:00
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===========
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up2casino.x
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===========
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2011-03-30 00:35:28 +08:00
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This utility takes a standard UPF pseudopotential from standard input and
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writes a CASINO tabulated pseudopotential file to standard output. Any
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errors are communicated via stderr.
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2011-03-27 02:36:16 +08:00
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Usage:
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./up2casino.x < pseudo.UPF > pp.data
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2011-03-27 22:05:29 +08:00
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Care must be taken that the resulting pseudopotential file spec fies the
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required local channel. Also this utility should only be used with
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norm-conserving pseudopotentials.
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