mirror of https://gitlab.com/QEF/q-e.git
pw.x module of PWgui updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6712 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj
parent
1ca473ed81
commit
1c71f8cebe
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@ -6,49 +6,39 @@
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tracevar calculation w {
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set nat [varvalue nat]
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set calc [varvalue calculation]
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set widget [getWidgetFromVarident ion_dynamics]
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set calc [varvalue calculation]
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set ion_dynamics [varvalue ion_dynamics]
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set widget [getWidgetFromVarident ion_dynamics]
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set all {ions cell phonon vc_md path neb metadyn constraints_card collective_vars_card}
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set all {ions cell vc_md path neb constraints_card}
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#foreach group $all {
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# groupwidget $group disable
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#}
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set disable {}
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set enable {}
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widgetconfigure ion_temperature -textvalues {
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"velocity rescaling via tempw&tolp <rescaling>"
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"velocity rescaling via tempw&nraise <rescale-v>"
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"velocity rescaling via delta_t <rescale-T>"
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"reduce ionic temperature via delta_t&nraise <reduce-T>"
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"\"soft\" Berendsen velocity rescaling via tempw&nraise <berendsen>"
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"use Andersen thermostat via tempw&nraise <andersen>"
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"not controlled <not_controlled>"
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}
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switch -exact -- $calc {
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'scf' -
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'nscf' {
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set disable $all
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}
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'phonon' {
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set disable $all
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varset ion_dynamics -value {}
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}
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'relax' {
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set enable {ions constraints_card}
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set disable {cell phonon vc_md path neb metadyn collective_vars_card}
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set disable {cell vc_md path neb}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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"BFGS quasi-newton method for structural optimization <bfgs>"
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"damped dynamics (quick-min Verlet) for structural optimization <damp>"
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}
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if { ! [regexp bfgs|damp $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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}
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'vc-relax' {
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set enable {ions cell vc_md constraints_card}
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set disable {phonon path neb metadyn collective_vars_card}
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set disable {path neb}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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@ -56,6 +46,10 @@ tracevar calculation w {
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"Beeman algorithm for variable cell damped dynamics <damp>"
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}
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if { ! [regexp bfgs|damp $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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widget cell_dynamics enable
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widgetconfigure cell_dynamics -textvalues {
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"None <none>"
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@ -65,29 +59,41 @@ tracevar calculation w {
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}
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}
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'md' {
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set enable {ions constraints_card}
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set disable {cell phonon vc_md path neb metadyn collective_vars_card}
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set enable {ions constraints_card}
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set disable {cell vc_md path neb}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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"Verlet algorithm for molecular dynamics <verlet>"
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"over-damped Langevin dynamics <langevin>"
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}
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if { ! [regexp verlet|langevin $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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}
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'vc-md' {
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set enable {ions cell vc_md constraints_card}
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set disable {phonon path neb metadyn collective_vars_card}
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set enable {ions cell vc_md constraints_card}
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set disable {path neb}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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"Beeman algorithm for variable cell MD <beeman>"
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}
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if { ! [regexp beeman $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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widgetconfigure ion_temperature -textvalues {
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"velocity rescaling via tempw&tolp <rescaling>"
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"not controlled <not_controlled>"
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}
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if { ! [regexp rescaling [varvalue ion_temperature]] } {
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varset ion_temperature -value {}
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}
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widget cell_dynamics enable
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widgetconfigure cell_dynamics -textvalues {
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"None <none>"
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@ -97,31 +103,29 @@ tracevar calculation w {
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}
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'neb' {
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set enable {ions path neb constraints_card}
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set disable {cell phonon vc_md metadyn collective_vars_card}
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set disable {cell vc_md}
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widget opt_scheme enable
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widgetconfigure opt_scheme -textvalues {
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"optimization algorithm based on molecular dynamics <quick-min>"
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"second Broyden method <broyden>"
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"Broyden method <broyden>"
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"Alternate Broyden method <broyden2>"
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"steepest descent <sd>"
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}
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}
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'smd' {
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set enable {ions path constraints_card collective_vars_card}
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set disable {cell phonon vc_md neb metadyn}
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set enable {ions path constraints_card}
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set disable {cell vc_md neb}
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widget opt_scheme enable
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widgetconfigure opt_scheme -textvalues {
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"optimization algorithm based on molecular dynamics <quick-min>"
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"second Broyden method <broyden>"
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"Broyden method <broyden>"
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"Alternate Broyden method <broyden2>"
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"steepest descent <sd>"
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"finite temperature langevin dynamics <langevin>"
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}
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}
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'metadyn' {
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set enable {ions metadyn neb constraints_card collective_vars_card}
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set disable {cell phonon vc_md path}
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}
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}
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foreach group $enable {
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@ -133,12 +137,12 @@ tracevar calculation w {
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# force to update the state of widgets by resetting corresponding variables
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varset ion_dynamics -value [varvalue ion_dynamics]
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varset opt_scheme -value [varvalue opt_scheme]
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varset CI_scheme -value [varvalue CI_scheme]
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varset constraints_enable -value [varvalue constraints_enable]
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varset collective_vars_enable -value [varvalue collective_vars_enable]
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varset ion_dynamics -value [varvalue ion_dynamics]
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varset ion_temperature -value [varvalue ion_temperature]
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varset cell_dynamics -value [varvalue cell_dynamics]
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varset opt_scheme -value [varvalue opt_scheme]
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varset CI_scheme -value [varvalue CI_scheme]
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varset constraints_enable -value [varvalue constraints_enable]
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# take care of NEB || SMD coordinates
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@ -256,29 +260,6 @@ tracevar ntyp w {
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widgetconfigure Hubbard_alpha -end $ntyp
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}
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#tracevar nspin w {
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# if { [vartextvalue nspin] == "Yes" || [vartextvalue nspin] == "Yes noncollinear"} {
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# widget starting_magnetization enable
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# widgetconfigure starting_magnetization -end [varvalue ntyp]
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# if { [vartextvalue nspin] == "Yes" } {
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# groupwidget noncolin_group disable
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# #widget angle1 disable
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# #widget angle2 disable
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# } else {
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# groupwidget noncolin_group enable
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# #widget angle1 enable
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# #widget angle2 enable
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# widgetconfigure angle1 -end [varvalue ntyp]
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# widgetconfigure angle2 -end [varvalue ntyp]
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# }
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# } else {
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# widget starting_magnetization disable
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# groupwidget noncolin_group disable
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# #widget angle1 disable
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# #widget angle2 disable
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# }
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#}
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tracevar nspin w {
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if { [vartextvalue nspin] == "Yes" } {
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@ -296,8 +277,6 @@ tracevar nspin w {
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groupwidget spin_polarization disable
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}
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groupwidget noncolin_group disable
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#widget angle1 disable
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#widget angle2 disable
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}
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# constrained/fixed magnetization
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@ -325,8 +304,6 @@ tracevar noncolin w {
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groupwidget spin_polarization disable
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}
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groupwidget noncolin_group disable
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#widget angle1 disable
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#widget angle2 disable
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}
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# constrained/fixed magnetization
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@ -344,6 +321,18 @@ tracevar tefield w {
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}
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}
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proc lelfield_widgets {status} {
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foreach w {nberrycyc efield efield_cart} {
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widget $w $status
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}
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}
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tracevar lelfield w {
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switch -- [vartextvalue lelfield] {
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Yes { foreach w {nberrycyc efield efield_cart} {widget $w enable} }
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default { foreach w {nberrycyc efield efield_cart} {widget $w disable} }
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}
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}
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tracevar lda_plus_u w {
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switch -- [vartextvalue lda_plus_u] {
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Yes { widget mixing_fixed_ns enable; groupwidget hubbard enable }
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@ -398,10 +387,11 @@ tracevar ion_dynamics w {
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# MD
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switch -exact -- $calc {
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'scf' - 'nscf' - 'phonon' - 'neb' - 'smd' {
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'scf' - 'nscf' - 'bands' - 'neb' - 'smd' {
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groupwidget md disable
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}
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'relax' - 'vc-relax' - 'md' - 'vc-md' - 'metadyn' {
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'relax' - 'vc-relax' {
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# check !!!
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switch -exact -- $iond {
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'damp' - 'verlet' - 'langevin' - 'beeman' {
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groupwidget md enable
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@ -411,6 +401,10 @@ tracevar ion_dynamics w {
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}
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}
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}
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'md' - 'vc-md' {
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# check !!!
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groupwidget md enable
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}
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}
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# BFGS
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@ -534,7 +528,7 @@ tracevar constraints_enable w {
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set calc [varvalue calculation]
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if { [regexp relax|md|metadyn $calc] } {
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if { [regexp relax|md $calc] } {
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widget constraints_enable enable
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@ -586,38 +580,9 @@ tracevar nconstr w {
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#varset old_nconstr -value $nc
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}
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tracevar collective_vars_enable w {
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set calc [varvalue calculation]
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if { [regexp smd|metadyn $calc] } {
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widget collective_vars_enable enable
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if { $calc == "'metadyn'" } {
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varset collective_vars_enable -value Yes
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}
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if { [varvalue collective_vars_enable] } {
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groupwidget collective_vars_card enable
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} else {
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groupwidget collective_vars_card disable
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}
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} else {
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widget collective_vars_enable disable
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groupwidget collective_vars_card disable
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}
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}
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tracevar ncolvars w {
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set nc [varvalue ncolvars]
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widgetconfigure collective_vars_table -rows $nc
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}
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tracevar do_ee w {
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switch -- [varvalue do_ee] {
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.true. - .t. {
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tracevar assume_isolated w {
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switch -- [varvalue assume_isolated] {
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'dcc' {
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groupwidget ee enable
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}
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default {
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@ -649,7 +614,6 @@ postprocess {
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varset diagonalization -value {}
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varset CI_scheme -value {}
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varset ion_dynamics -value {}
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varset do_ee -value {}
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varset K_POINTS_flags -value automatic
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varset CELL_PARAMETERS_flags -value cubic
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@ -18,8 +18,8 @@ help calculation -helpfmt helpdoc -helptext {
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</li>
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<blockquote><pre>
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a string describing the task to be performed:
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'scf', 'nscf', 'bands', 'phonon', 'relax', 'md',
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'vc-relax', 'vc-md', 'neb', 'smd', 'metadyn'
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'scf', 'nscf', 'bands', 'relax', 'md',
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'vc-relax', 'vc-md', 'neb', 'smd'
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(vc = variable-cell).
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</pre></blockquote>
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</ul>
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@ -371,6 +371,8 @@ Specifies the amount of disk I/O activity
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'low' : store wfc in memory, save only at the end
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'none': do not save wfc, not even at the end
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(guaranteed to work only for 'scf', 'nscf',
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'band' calculations)
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If restarting from an interrupted calculation, the code
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will try to figure out what is available on disk. The
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@ -699,7 +701,9 @@ grouphelp {A B C cosAB cosAC cosBC} -helpfmt helpdoc -helptext {
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Traditional crystallographic constants (a,b,c in ANGSTROM),
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cosab = cosine of the angle between axis a and b
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specify either these OR celldm but NOT both.
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If ibrav=0 only alat = a is used (if present)
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The axis are chosen according to the value of ibrav.
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If ibrav is not specified, the axis are taken from card
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CELL_PARAMETERS and only a is used as lattice parameter.
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</pre></blockquote>
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</ul>
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@ -750,7 +754,7 @@ help nbnd -helpfmt helpdoc -helptext {
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<br><li> <em>Type: </em>INTEGER</li>
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<br><li> <em>Default: </em>
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for an insulator, nbnd = number of valence bands
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(nbnd=nelec/2, see below for nelec);
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(nbnd = # of electrons /2);
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for a metal, 20% more (minimum 4 more)
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</li>
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<br><li> <em>Description:</em>
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@ -766,21 +770,23 @@ k-point, not the number of bands per k-point, is doubled
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# ------------------------------------------------------------------------
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help nelec -helpfmt helpdoc -helptext {
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help tot_charge -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>nelec</b></big>
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<li> <em>Variable: </em><big><b>tot_charge</b></big>
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</li>
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<br><li> <em>Type: </em>REAL</li>
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<br><li> <em>Default: </em> the same as ionic charge (neutral cell)
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<br><li> <em>Default: </em> 0.0
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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number of electron in the unit cell
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(may be noninteger if you wish)
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total charge of the system. Useful for simulations with charged cells.
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By default the unit cell is assumed to be neutral (tot_charge=0).
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tot_charge=+1 means one electron missing from the system,
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tot_charge=-1 means one additional electron, and so on.
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A compensating jellium background is inserted
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to remove divergences if the cell is not neutral
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In a periodic calculation a compensating jellium background is
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inserted to remove divergences if the cell is not neutral.
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</pre></blockquote>
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</ul>
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@ -788,18 +794,50 @@ to remove divergences if the cell is not neutral
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# ------------------------------------------------------------------------
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help tot_charge -helpfmt helpdoc -helptext {
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help tot_magnetization -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>tot_charge</b></big>
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<li> <em>Variable: </em><big><b>tot_magnetization</b></big>
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</li>
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<br><li> <em>Type: </em>INTEGER</li>
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<br><li> <em>Default: </em> 0
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<br><li> <em>Type: </em>REAL</li>
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<br><li> <em>Default: </em> -1 [unspecified]
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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total system charge. Used only if nelec is unspecified,
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otherwise it is ignored.
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total majority spin charge - minority spin charge.
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Used to impose a specific total electronic magnetization.
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If unspecified then tot_magnetization variable is ignored and
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the amount of electronic magnetization is determined during
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the self-consistent cycle.
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</pre></blockquote>
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||||
</ul>
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||||
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||||
}
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||||
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||||
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# ------------------------------------------------------------------------
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help starting_magnetization -helpfmt helpdoc -helptext {
|
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<ul>
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||||
<li> <em>Variables: </em><big><b>starting_magnetization(i), i=1,ntyp</b></big>
|
||||
</li>
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||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
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<blockquote><pre>
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||||
starting spin polarization (values between -1 and 1)
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on atomic type 'i' in a spin-polarized calculation.
|
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Breaks the symmetry and provides a starting point for
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self-consistency. The default value is zero, BUT a value
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MUST be specified for AT LEAST one atomic type in spin
|
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polarized calculations. Note that if start from zero
|
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initial magnetization, you will get zero final magnetization
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in any case. If you desire to start from an antiferromagnetic
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state, you may need to define two different atomic species
|
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corresponding to sublattices of the same atomic type.
|
||||
If you fix the magnetization with "tot_magnetization",
|
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you should not specify starting_magnetization.
|
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If you are restarting from a previous run, or from an
|
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interrupted run, starting_magnetization is ignored.
|
||||
</pre></blockquote>
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||||
</ul>
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||||
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|
|
@ -836,10 +874,17 @@ help ecutrho -helpfmt helpdoc -helptext {
|
|||
</li>
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||||
<blockquote><pre>
|
||||
kinetic energy cutoff (Ry) for charge density and potential
|
||||
For norm-conserving pseudopotential you should stick to the
|
||||
default value, you can reduce it by a little but it will
|
||||
introduce noise especially on forces and stress.
|
||||
If there are ultrasoft PP, a larger value than the default is
|
||||
often desirable (ecutrho = 8 to 12 times ecutwfc, typically).
|
||||
If all PP are norm-conserving, you should stick to the default;
|
||||
you may reduce it to spare time, but not by a large amount.
|
||||
PAW datasets can often be used at 4*ecutwfc, but it depends
|
||||
on the shape of augmentation charge: testing is mandatory.
|
||||
The use of gradient-corrected functional, especially in cells
|
||||
with vacuum, or for pseudopotential without non-linear core
|
||||
correction, usually requires an higher values of ecutrho
|
||||
to be accurately converged.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -981,7 +1026,7 @@ help occupations -helpfmt helpdoc -helptext {
|
|||
'smearing': gaussian smearing for metals
|
||||
requires a value for degauss
|
||||
|
||||
'tetrahedra' : for metals and DOS calculation
|
||||
'tetrahedra' : for calculation of DOS in metals
|
||||
(see PRB49, 16223 (1994))
|
||||
Requires uniform grid of k-points,
|
||||
automatically generated (see below)
|
||||
|
|
@ -1092,105 +1137,6 @@ if .true. the program will perform a noncollinear calculation.
|
|||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help starting_magnetization -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variables: </em><big><b>starting_magnetization(i), i=1,ntyp</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
starting spin polarization (values between -1 and 1)
|
||||
on atomic type 'i' in a spin-polarized calculation.
|
||||
Breaks the symmetry and provides a starting point for
|
||||
self-consistency. The default value is zero, BUT a value
|
||||
MUST be specified for AT LEAST one atomic type in spin
|
||||
polarized calculations. Note that if start from zero
|
||||
initial magnetization, you will get zero final magnetization
|
||||
in any case. If you desire to start from an antiferromagnetic
|
||||
state, you may need to define two different atomic species
|
||||
corresponding to sublattices of the same atomic type.
|
||||
If you fix the magnetization with "nelup/neldw" or with
|
||||
"multiplicity" or with "tot_magnetization", you should
|
||||
not specify starting_magnetization.
|
||||
If you are restarting from a previous run, or from an
|
||||
interrupted run, starting_magnetization is ignored.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
grouphelp {nelup neldw} -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variables: </em><big><b>nelup, neldw</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
number of spin-up and spin-down electrons, respectively
|
||||
Note that this fixes the final value of the magnetization.
|
||||
The sum must yield nelec that must also be specified
|
||||
explicitly in this case. Not valid for spin-unpolarized
|
||||
or noncollinear calculations, only for LSDA. Obsolescent:
|
||||
use multiplicity or tot_magnetization instead.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help multiplicity -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>multiplicity</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> 0 [unspecified]
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
spin multiplicity (2s+1). 1 is singlet, 2 for doublet etc.
|
||||
Note that this fixes the final value of the magnetization.
|
||||
if unspecified or a non-zero value is specified in nelup/neldw
|
||||
then multiplicity variable is ignored.
|
||||
Do not specify both multiplicity and tot_magnetization.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help tot_magnetization -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>tot_magnetization</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> -1 [unspecified]
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
majority spin - minority spin (nelup - neldw).
|
||||
if unspecified or a non-zero value is specified in nelup/neldw
|
||||
then tot_magnetization variable is ignored.
|
||||
Do not specify both multiplicity and tot_magnetization.
|
||||
YES, there is redundancy! nelup/neldw are enough to specify
|
||||
the spin state. However these variables are not very convenient
|
||||
and will be eliminated from the input in future versions.
|
||||
It is recommended to use either 'multiplicity' or equivalently
|
||||
'tot_magnetization' to specify the spin state.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help ecfixed -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
|
|
@ -1438,13 +1384,14 @@ help eamp -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Amplitude of the electric field (in a.u. = 51.44 10^10 V/m )
|
||||
Amplitude of the electric field, in ***Hartree*** a.u.;
|
||||
1 a.u. = 51.4220632*10^10 V/m). Used only if tefield=.TRUE.
|
||||
The sawlike potential increases with slope "eamp" in the
|
||||
region from (emaxpos+eopreg-1) to (emaxpos), then decreases
|
||||
to 0 until (emaxpos+eopreg), in units of the crystal
|
||||
vector "edir". Important: the change of slope of this
|
||||
potential must be located in the empty region, or else
|
||||
unphysical forces will result. Used only if tefield is .TRUE.
|
||||
unphysical forces will result.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -1495,6 +1442,8 @@ help constrained_magnetization -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Type: </em>CHARACTER</li>
|
||||
<br><li> <em>Default: </em> 'none'
|
||||
</li>
|
||||
<br><li> <em>See: </em> lambda, fixed_magnetization
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
|
|
@ -1534,7 +1483,9 @@ Currently available choices:
|
|||
with the z axis (theta = fixed_magnetization(3))
|
||||
is constrained:
|
||||
|
||||
LAMBDA * ( magnetization(1) - magnetization(3)*tan(theta) )**2
|
||||
LAMBDA * ( arccos(magnetization(3)/mag_tot) - theta )**2
|
||||
|
||||
where mag_tot is the modulus of the total magnetization.
|
||||
|
||||
'atomic direction':
|
||||
not all the components of the atomic
|
||||
|
|
@ -1542,6 +1493,10 @@ Currently available choices:
|
|||
of angle1, and the penalty functional is:
|
||||
|
||||
LAMBDA * SUM_{itype} ( mag_mom(3,itype)/mag_mom_tot - cos(angle1(ityp)) )**2
|
||||
|
||||
N.B.: symmetrization may prevent to reach the desired orientation
|
||||
of the magnetization. Try not to start with very highly symmetric
|
||||
configurations or use the nosym flag (only as a last remedy)
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -1556,6 +1511,8 @@ help fixed_magnetization -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Default: </em> 0.d0
|
||||
</li>
|
||||
<br><li> <em>See: </em> constrained_magnetization
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
|
|
@ -1573,12 +1530,16 @@ help lambda -helpfmt helpdoc -helptext {
|
|||
<li> <em>Variable: </em><big><b>lambda</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Default: </em> 1.d0
|
||||
</li>
|
||||
<br><li> <em>See: </em> constrained_magnetization
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
parameter used for constrained_magnetization calculations
|
||||
NB: LAMBDA is reduced in the first iterations and is increased
|
||||
slowly up to the input value.
|
||||
N.B.: if the scf calculation does not converge, try to reduce lambda
|
||||
to obtain convergence, then restart the run with a larger lambda
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -1626,35 +1587,50 @@ help assume_isolated -helpfmt helpdoc -helptext {
|
|||
<ul>
|
||||
<li> <em>Variable: </em><big><b>assume_isolated</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>LOGICAL</li>
|
||||
<br><li> <em>Default: </em> .FALSE.
|
||||
<br><li> <em>Type: </em>CHARACTER</li>
|
||||
<br><li> <em>Default: </em> 'none'
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
if .TRUE. the system is assumed to be isolated (a molecule or cluster
|
||||
in a supercell) and the Makov-Payne correction to the total energy is
|
||||
computed. An estimate of the vacuum level is also calculated so that
|
||||
eigenvalues can be properly aligned.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
Used to perform calculation assuming the system to be
|
||||
isolated (a molecule of a clustr in a 3D supercell).
|
||||
|
||||
Currently available choices:
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help do_ee -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>do_ee</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>LOGICAL</li>
|
||||
<br><li> <em>Default: </em> .FALSE.
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
if .TRUE. the system is embedded the electrostatic environment
|
||||
described in the EE namelist.
|
||||
'none' (default): regular periodic calculation w/o any correction.
|
||||
|
||||
'makov-payne', 'm-p', 'mp' : the Makov-Payne correction to the
|
||||
total energy is computed. An estimate of the vacuum
|
||||
level is also calculated so that eigenvalues can be
|
||||
properly aligned.
|
||||
Theory:
|
||||
G.Makov, and M.C.Payne,
|
||||
"Periodic boundary conditions in ab initio
|
||||
calculations" , Phys.Rev.B 51, 4014 (1995)
|
||||
|
||||
'dcc' : density counter charge correction.
|
||||
The electrostatic problem is solved in open boundary
|
||||
conditions (OBC). This approach provides the correct
|
||||
scf potential and energies (not just a correction to
|
||||
energies as 'mp'). BEWARE: the molecule should be
|
||||
centered around the middle of the cell, not around
|
||||
the origin (0,0,0).
|
||||
The OBC problem is solved using a multi-grid algorithm
|
||||
that requires additional input provided in the separate
|
||||
namelist EE (see later).
|
||||
Theory described in:
|
||||
I.Dabo, B.Kozinsky, N.E.Singh-Miller and N.Marzari,
|
||||
"Electrostatic periodic boundary conditions and
|
||||
real-space corrections", Phys.Rev.B 77, 115139 (2008)
|
||||
|
||||
'martyna-tuckerman', 'm-t', 'mt' : Martyna-Tuckerman correction.
|
||||
As for the dcc correction the scf potential is also
|
||||
corrected. Implementation adapted from:
|
||||
G.J. Martyna, and M.E. Tuckerman,
|
||||
"A reciprocal space based method for treating long
|
||||
range interactions in ab-initio and force-field-based
|
||||
calculation in clusters", J.Chem.Phys. 110, 2810 (1999)
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -1851,46 +1827,15 @@ help diagonalization -helpfmt helpdoc -helptext {
|
|||
Typically slower than 'david' but it uses less memory
|
||||
and is more robust (it seldom fails)
|
||||
|
||||
'cg-serial' : as above, do not use the parallel subspace
|
||||
diagonalization (see below) between iterations,
|
||||
but only serial diagonalization (for testing purposes)
|
||||
|
||||
'david-serial': do not use parallel subspace diagonalization
|
||||
in Davidson algorithm (for testing purposes).
|
||||
'cg-serial', 'david-serial': obsolete, use "-ndiag 1 instead"
|
||||
The subspace diagonalization in Davidson is performed
|
||||
by a fully distributed-memory parallel algorithm on
|
||||
4 or more processors, by default. The allocated memory
|
||||
scales down with the number of procs. Procs involved
|
||||
in diagonalization can be changed with input parameter
|
||||
"ortho_para". On multicore CPUs often it is convenient
|
||||
to let only one core per CPU to work on linear algebra.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help ortho_para -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>ortho_para</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> 0
|
||||
</li>
|
||||
<br><li> <em>Status: </em> OBSOLESCENT: use command-line option " -ndiag XX" instead
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
meaningful for diagonalization='david' and parallel executables.
|
||||
The number of processors to be used for the parallel subspace
|
||||
diagonalization algorithm. With the default value (0) the code
|
||||
tries to use as many processors as available. Note that the
|
||||
algorithm uses a square number of processors (4, 9, 16, 25,...),
|
||||
so the actual number of processors used will be the largest
|
||||
square number less or equal to ortho_para (if set) or to the
|
||||
total number of processors (if ortho_para is not set).
|
||||
in diagonalization can be changed with command-line
|
||||
option "-ndiag N". On multicore CPUs it is often
|
||||
convenient to let just one core per CPU to work
|
||||
on linear algebra.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -1913,9 +1858,7 @@ superposition of atomic orbitals; 1.D-5 if starting from a
|
|||
charge density. During self consistency the threshold (ethr)
|
||||
is automatically reduced when approaching convergence.
|
||||
For non-scf calculations, this is the threshold used in the
|
||||
iterative diagonalization. The default is conv_thr / nelec.
|
||||
For 'phonon' calculations, diago_thr_init is ignored:
|
||||
the threshold is always set to conv_thr / nelec .
|
||||
iterative diagonalization. The default is conv_thr /N elec.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -1952,8 +1895,10 @@ help diago_david_ndim -helpfmt helpdoc -helptext {
|
|||
<blockquote><pre>
|
||||
For Davidson diagonalization: dimension of workspace
|
||||
(number of wavefunction packets, at least 2 needed).
|
||||
A larger value may yield a faster algorithm but uses
|
||||
more memory
|
||||
A larger value may yield a somewhat faster algorithm
|
||||
but uses more memory. The opposite holds for smaller values.
|
||||
Try diago_david_ndim=2 if you are tight on memory or if
|
||||
your job is large: the speed penalty is often negligible
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -1992,8 +1937,29 @@ help efield -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
For finite electric field calculations (lelfield == .TRUE.),
|
||||
it defines the intensity of the field in a.u.
|
||||
Amplitude of the finite electric field (in Ry a.u.;
|
||||
1 a.u. = 36.3609*10^10 V/m). Used only if lelfield=.TRUE.
|
||||
and if k-points (K_POINTS card) are not automatic.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help efield_cart -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variables: </em><big><b>efield_cart(i), i=1,3</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Default: </em> (0.D0, 0.D0, 0.D0)
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
|
||||
cartesian axis. Used only if lelfield=.TRUE. and if
|
||||
k-points (K_POINTS card) are automatic.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -2026,7 +1992,7 @@ help startingwfc -helpfmt helpdoc -helptext {
|
|||
<li> <em>Variable: </em><big><b>startingwfc</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>CHARACTER</li>
|
||||
<br><li> <em>Default: </em> 'atomic'
|
||||
<br><li> <em>Default: </em> 'atomic+random'
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
|
|
@ -2176,17 +2142,20 @@ help pot_extrapolation -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Used to extrapolate the potential from preceding ionic steps.
|
||||
Used to extrapolate the potential from preceding ionic steps.
|
||||
|
||||
'none' : no extrapolation
|
||||
'none' : no extrapolation
|
||||
|
||||
'atomic' : extrapolate the potential as if it was a sum of
|
||||
atomic-like orbitals
|
||||
'atomic' : extrapolate the potential as if it was a sum of
|
||||
atomic-like orbitals
|
||||
|
||||
'first_order' : extrapolate the potential with first-order
|
||||
formula
|
||||
'first_order' : extrapolate the potential with first-order
|
||||
formula
|
||||
|
||||
'second_order': as above, with second order formula
|
||||
'second_order': as above, with second order formula
|
||||
|
||||
Note: 'first_order' and 'second-order' extrapolation make sense
|
||||
only for molecular dynamics calculations
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -2204,15 +2173,17 @@ help wfc_extrapolation -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Used to extrapolate the wavefunctions from preceding ionic steps.
|
||||
Used to extrapolate the wavefunctions from preceding ionic steps.
|
||||
|
||||
'none' : no extrapolation
|
||||
'none' : no extrapolation
|
||||
|
||||
'first_order' : extrapolate the wave-functions with first-order
|
||||
formula - NOT IMPLEMENTED WITH USPP
|
||||
'first_order' : extrapolate the wave-functions with first-order
|
||||
formula.
|
||||
|
||||
'second_order': as above, with second order formula
|
||||
NOT IMPLEMENTED WITH USPP
|
||||
'second_order': as above, with second order formula.
|
||||
|
||||
Note: 'first_order' and 'second-order' extrapolation make sense
|
||||
only for molecular dynamics calculations
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
@ -2583,6 +2554,10 @@ Specify the type of optimization scheme:
|
|||
|
||||
'broyden' : quasi-Newton Broyden's second method (suggested)
|
||||
|
||||
'broyden2' : another variant of the quasi-Newton Broyden's
|
||||
second method to be tested and compared with the
|
||||
previous one.
|
||||
|
||||
'quick-min' : an optimisation algorithm based on the
|
||||
projected velocity Verlet scheme
|
||||
|
||||
|
|
@ -2760,84 +2735,6 @@ are optimised. The other images are kept frozen.
|
|||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help fe_step -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variables: </em><big><b>fe_step(i), i=1,ncolvar</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Default: </em> 0.04
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Meta-dynamics step length (in principle different for each
|
||||
collective variable), defined using the same units used
|
||||
to define the collective variables themselves.
|
||||
The step also defines the spread of the Gaussian-like bias
|
||||
potential.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help g_amplitude -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>g_amplitude</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Default: </em> 0.005 Hartree
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Amplitude of the gaussians used in meta-dynamics.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help fe_nstep -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>fe_nstep</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> 100
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Maximum number of steps used to evaluate the potential of
|
||||
mean force.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help sw_nstep -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>sw_nstep</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> 10
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Number of steps used to switch to the new values of the
|
||||
collective variables.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help cell_dynamics -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
|
|
@ -2982,69 +2879,6 @@ xyzt = x1, x2, y2, x3, y3, z3 (i.e. lower xyz triangle of
|
|||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help modenum -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>modenum</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> 0
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
For single-mode phonon calculation : modenum is the index of the
|
||||
irreducible representation (irrep) into which the reducible
|
||||
representation formed by the 3*nat atomic displacements are
|
||||
decomposed in order to perform the phonon calculation.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help xqq -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variables: </em><big><b>xqq(i), i=1,3</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
q-point (units 2pi/a) for phonon calculation.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help which_compensation -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>which_compensation</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>CHARACTER</li>
|
||||
<br><li> <em>Default: </em> 'none'
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
'dcc' : density counter charge correction.
|
||||
The electrostatic problem is solved in open boundary
|
||||
conditions. At variance with the Makov-Payne approach
|
||||
that only estimates an energy correction here the
|
||||
scf potential is corrected as well.
|
||||
Theory described in:
|
||||
I.Dabo, B.Kozinsky, N.E.Singh-Miller and N.Marzari,
|
||||
"Electrostatic periodic boundary conditions and
|
||||
real-space corrections", Phys.Rev.B 77, 115139 (2008)
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help ecutcoarse -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
|
|
@ -3156,7 +2990,7 @@ help atomic_species -helpfmt helpdoc -helptext {
|
|||
</li>
|
||||
<blockquote><pre>
|
||||
mass of the atomic species [amu: mass of C = 12]
|
||||
not used if calculation='scf','nscf', 'bands', 'phonon'
|
||||
not used if calculation='scf', 'nscf', 'bands'
|
||||
</pre></blockquote>
|
||||
</ul><ul>
|
||||
<li> <em>Variable: </em><big><b>PseudoPot_X</b></big>
|
||||
|
|
@ -3194,6 +3028,20 @@ angstrom: atomic positions are in cartesian coordinates,
|
|||
|
||||
crystal : atomic positions are in crystal coordinates, i.e.
|
||||
in relative coordinates of the primitive lattice vectors (see below)
|
||||
|
||||
NOTE:
|
||||
each atomic coordinate can also be specified as simple algebrical expressions,
|
||||
in order to be interpreted correctly each expression must NOT contain any blank
|
||||
space and must NOT start with a "+" sign. The available expressions are:
|
||||
+ (plus), - (minus), / (division), * (multiplication), ^ (power)
|
||||
All numerical constants included are considered as double-precision numbers;
|
||||
i.e. 1/2 is 0.5, not zero. Other functions, such as sin, sqrt or exp are
|
||||
not available, although sqrt can be replaced with ^(1/2). Example:
|
||||
C 1/3 1/2*3^(-1/2) 0
|
||||
is equivalent to
|
||||
C 0.333333 0.288675 0.000000
|
||||
Please note that this feature is still NOT supported by XCrysDen (which will
|
||||
display a wrong structure, or nothing at all).
|
||||
</pre>
|
||||
|
||||
}
|
||||
|
|
@ -3247,7 +3095,7 @@ help atomic_coordinates -helpfmt helpdoc -helptext {
|
|||
<blockquote><pre>
|
||||
component i of the force for this atom is multiplied by if_pos(i),
|
||||
which must be either 0 or 1. Used to keep selected atoms and/or
|
||||
selected components fixed in meta-dynamics, neb, smd, MD dynamics or
|
||||
selected components fixed in neb, smd, MD dynamics or
|
||||
structural optimization run.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
|
@ -3554,68 +3402,6 @@ This variable is optional.
|
|||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help ncolvar -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>ncolvar</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre> Number of collective variables.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help colvar_tol -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>colvar_tol</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>REAL</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre> Tolerance used for SHAKE.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help collective_vars_table -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>colvar_type</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>CHARACTER</li>
|
||||
<br><li> <em>See: </em> constr_type
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
See the definition of constr_type in the CONSTRAINTS card.
|
||||
</pre></blockquote>
|
||||
</ul><ul>
|
||||
<li> <em>Variables: </em><big><b>colvar(1), colvar(2), colvar(3), colvar(4)</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>
|
||||
</li>
|
||||
<br><li> <em>See: </em> constr(1)
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
These variables have different meanings for
|
||||
different collective variable types. See the
|
||||
definition of constr in the CONSTRAINTS card.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help occupations_table -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
|
|
|
|||
|
|
@ -65,7 +65,6 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
'from_scratch'
|
||||
'restart'
|
||||
}
|
||||
-default "from scratch <from_scratch>"
|
||||
}
|
||||
|
||||
var wf_collect {
|
||||
|
|
@ -200,6 +199,11 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
-value { .true. .false. }
|
||||
}
|
||||
|
||||
var nberrycyc {
|
||||
-label "Num. of iterations for lelfield [see help] (nberrycyc):"
|
||||
-validate posint
|
||||
}
|
||||
|
||||
separator -label "--- Berry phase ---"
|
||||
|
||||
var lberry {
|
||||
|
|
@ -222,10 +226,6 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
-label "Num. of k-points along each symmetry-reduced string (nppstr):"
|
||||
-validate posint
|
||||
}
|
||||
var nberrycyc {
|
||||
-label "Num. of iterations for lelfield [see help] (nberrycyc):"
|
||||
-validate posint
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -612,7 +612,6 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
"No correction <none>"
|
||||
}
|
||||
-value {'makov-payne' 'martyna-tuckerman' 'dcc' 'none'}
|
||||
-default "No correction <none>"
|
||||
}
|
||||
|
||||
separator -label "--- Semi-empirical van der Waals ---"
|
||||
|
|
@ -775,6 +774,13 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
-validate fortranreal
|
||||
}
|
||||
|
||||
dimension efield_cart {
|
||||
-label "Finite electric field in cartesian axis (efield_cart):"
|
||||
-validate fortranreal
|
||||
-start 1
|
||||
-end 3
|
||||
}
|
||||
|
||||
separator -label "--- Ultrasoft pseudopotentials ---"
|
||||
|
||||
var tqr {
|
||||
|
|
@ -1166,17 +1172,6 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
|
||||
page eePage -name "EE" {
|
||||
namelist ee -name "EE" {
|
||||
|
||||
var which_compensation {
|
||||
-label "Correction for electrostatic environment (which_compensation):"
|
||||
-widget optionmenu
|
||||
-textvalue {
|
||||
{None <none>}
|
||||
{Density counter charge correction <dcc>}
|
||||
}
|
||||
-value {'none' 'dcc'}
|
||||
}
|
||||
|
||||
var ecutcoarse {
|
||||
-validate fortranposreal
|
||||
-label "Kinetic energy cutoff for the open boundary (ecutcoarse):"
|
||||
|
|
@ -1492,48 +1487,48 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
}
|
||||
}
|
||||
|
||||
# CARD: COLLECTIVE_VARS
|
||||
|
||||
group collective_vars_group -name "Card: COLLECTIVE_VARS" -decor normal {
|
||||
|
||||
auxilvar collective_vars_enable {
|
||||
-label "Use collective variables:"
|
||||
-value {Yes No}
|
||||
-widget radiobox
|
||||
-default No
|
||||
}
|
||||
|
||||
group collective_vars_card -decor none {
|
||||
|
||||
keyword collective_vars COLLECTIVE_VARS\n
|
||||
|
||||
line collective_vars_line1 -decor none {
|
||||
var ncolvar {
|
||||
-label "Number of collective variables:"
|
||||
-validate posint
|
||||
-widget spinint
|
||||
-default 1
|
||||
-outfmt " %d "
|
||||
}
|
||||
var colvar_tol {
|
||||
-label "Tolerance for keeping the collective variables satisfied:"
|
||||
-validate fortranposreal
|
||||
}
|
||||
}
|
||||
|
||||
table collective_vars_table {
|
||||
-caption "Enter data for collective variables:\n colvar-type colvar(1,.) colvar(2,.) ... \n\n(see the definition of constr in the CONSTRAINTS card.)"
|
||||
-head {colvar-type colvar-specifications ... ... ... ...}
|
||||
-validate {string fortranreal}
|
||||
-cols 6
|
||||
-rows 1
|
||||
-optionalcols 3
|
||||
-widgets {{optionmenu {'type_coord' 'atom_coord' 'distance' 'planar_angle' 'torsional_angle' 'bennett_proj'}} entry}
|
||||
-outfmt {" %s " %S}
|
||||
-infmt {%d %S}
|
||||
}
|
||||
}
|
||||
}
|
||||
# # CARD: COLLECTIVE_VARS
|
||||
#
|
||||
# group collective_vars_group -name "Card: COLLECTIVE_VARS" -decor normal {
|
||||
#
|
||||
# auxilvar collective_vars_enable {
|
||||
# -label "Use collective variables:"
|
||||
# -value {Yes No}
|
||||
# -widget radiobox
|
||||
# -default No
|
||||
# }
|
||||
#
|
||||
# group collective_vars_card -decor none {
|
||||
#
|
||||
# keyword collective_vars COLLECTIVE_VARS\n
|
||||
#
|
||||
# line collective_vars_line1 -decor none {
|
||||
# var ncolvar {
|
||||
# -label "Number of collective variables:"
|
||||
# -validate posint
|
||||
# -widget spinint
|
||||
# -default 1
|
||||
# -outfmt " %d "
|
||||
# }
|
||||
# var colvar_tol {
|
||||
# -label "Tolerance for keeping the collective variables satisfied:"
|
||||
# -validate fortranposreal
|
||||
# }
|
||||
# }
|
||||
#
|
||||
# table collective_vars_table {
|
||||
# -caption "Enter data for collective variables:\n colvar-type colvar(1,.) colvar(2,.) ... \n\n(see the definition of constr in the CONSTRAINTS card.)"
|
||||
# -head {colvar-type colvar-specifications ... ... ... ...}
|
||||
# -validate {string fortranreal}
|
||||
# -cols 6
|
||||
# -rows 1
|
||||
# -optionalcols 3
|
||||
# -widgets {{optionmenu {'type_coord' 'atom_coord' 'distance' 'planar_angle' 'torsional_angle' 'bennett_proj'}} entry}
|
||||
# -outfmt {" %s " %S}
|
||||
# -infmt {%d %S}
|
||||
# }
|
||||
# }
|
||||
# }
|
||||
|
||||
# CARD: OCCUPATIONS
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue