From feadb46779ecea8b06d3fd6b6be4db476aede2ab Mon Sep 17 00:00:00 2001 From: mdt26a Date: Sun, 27 Mar 2011 14:05:29 +0000 Subject: [PATCH] Some minor changes to upftools/README. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7623 c92efa57-630b-4861-b058-cf58834340f0 --- upftools/README | 48 +++++++++++++++++++++++++----------------------- 1 file changed, 25 insertions(+), 23 deletions(-) diff --git a/upftools/README b/upftools/README index a0297fc06..51faeba4b 100644 --- a/upftools/README +++ b/upftools/README @@ -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. \ No newline at end of file +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.