parameters¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | CASTEP log |
| id | parameters |
| name | CASTEP parameter section |
| pattern | \s*\*{10,}\s*Title.* |
| pattern2 | \s*\*{10,}\s*General\sParameters.* |
| endPattern | \s*\*{60,}\s* |
| endPattern2 | ~ |
| xml:base | parameters/parameters.xml |
Input
************************************ Title ************************************
CASTEP calculation from Materials Studio
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : Si_51688.check
type of calculation : geometry optimization
stress calculation : on
density difference calculation : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis : on
polarisation (Berry phase) analysis : off
molecular orbital projected DOS : off
deltaSCF calculation : off
unlimited duration calculation
timing information : on
memory usage estimate : on
write extra output files : on
write final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : on
write OTFG pseudopotential files : on
write electrostatic potential file : on
write bands file : on
checkpoint writing : both castep_bin and check files
output length unit : A
output mass unit : amu
output time unit : ps
output charge unit : e
output spin unit : hbar/2
output energy unit : eV
output force unit : eV/A
output velocity unit : A/ps
output pressure unit : GPa
output inv_length unit : 1/A
output frequency unit : cm-1
output force constant unit : eV/A**2
output volume unit : A**3
output IR intensity unit : (D/A)**2/amu
output dipole unit : D
output efield unit : eV/A/e
output entropy unit : J/mol/K
output efield chi2 unit : pm/V
wavefunctions paging : none
random number generator seed : randomised (203424294)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
*********************** Exchange-Correlation Parameters ***********************
using functional : Perdew Burke Ernzerhof
relativistic treatment : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off
...
*******************************************************************************
Output text
<comment class="example.output" id="parameters">
<module cmlx:templateRef="parameters">
<scalar dataType="xsd:string" dictRef="cc:title">CASTEP calculation from Materials Studio</scalar>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">output verbosity</scalar>
<scalar dataType="xsd:string" dictRef="x:value">normal (1)</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">continuing from</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Si_51688_BandStr.check</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write checkpoint data to</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Si_51688_BandStr.check</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">type of calculation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Electronic Spectroscopy</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">stress calculation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">density difference calculation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">electron localisation func (ELF) calculation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">Hirshfeld analysis</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">polarisation (Berry phase) analysis</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">molecular orbital projected DOS</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">deltaSCF calculation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">timing information</scalar>
<scalar dataType="xsd:string" dictRef="x:value">on</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">memory usage estimate</scalar>
<scalar dataType="xsd:string" dictRef="x:value">on</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write extra output files</scalar>
<scalar dataType="xsd:string" dictRef="x:value">on</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write final potential to formatted file</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write final density to formatted file</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write BibTeX reference list</scalar>
<scalar dataType="xsd:string" dictRef="x:value">on</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write OTFG pseudopotential files</scalar>
<scalar dataType="xsd:string" dictRef="x:value">on</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write electrostatic potential file</scalar>
<scalar dataType="xsd:string" dictRef="x:value">on</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">write bands file</scalar>
<scalar dataType="xsd:string" dictRef="x:value">on</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">checkpoint writing</scalar>
<scalar dataType="xsd:string" dictRef="x:value">both castep_bin and check files</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">wavefunctions paging</scalar>
<scalar dataType="xsd:string" dictRef="x:value">none</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">random number generator seed</scalar>
<scalar dataType="xsd:string" dictRef="x:value">203424294</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">data distribution</scalar>
<scalar dataType="xsd:string" dictRef="x:value">optimal for this architecture</scalar>
</parameter>
<parameter title="general">
<scalar dataType="xsd:string" dictRef="x:label">optimization strategy</scalar>
<scalar dataType="xsd:string" dictRef="x:value">balance speed and memory</scalar>
</parameter>
<parameter title="exchange.correlation">
<scalar dataType="xsd:string" dictRef="x:label">using functional</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Perdew Burke Ernzerhof</scalar>
</parameter>
<parameter title="exchange.correlation">
<scalar dataType="xsd:string" dictRef="x:label">relativistic treatment</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Koelling-Harmon</scalar>
</parameter>
<parameter title="exchange.correlation">
<scalar dataType="xsd:string" dictRef="x:label">DFT+D: Semi-empirical dispersion correction</scalar>
<scalar dataType="xsd:string" dictRef="x:value"> off</scalar>
</parameter>
<parameter title="pseudopotential">
<scalar dataType="xsd:string" dictRef="x:label">pseudopotential representation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">reciprocal space</scalar>
</parameter>
<parameter title="pseudopotential">
<scalar dataType="xsd:string" dictRef="x:label"><beta|phi> representation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">reciprocal space</scalar>
</parameter>
<parameter title="pseudopotential">
<scalar dataType="xsd:string" dictRef="x:label">spin-orbit coupling</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<parameter title="basis.set">
<scalar dataType="xsd:string" dictRef="x:label">plane wave basis set cut-off</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">136.1000</scalar>
</parameter>
<parameter title="basis.set">
<scalar dataType="xsd:string" dictRef="x:label">size of standard grid</scalar>
<scalar dataType="xsd:string" dictRef="x:value">2.0000</scalar>
</parameter>
<parameter title="basis.set">
<scalar dataType="xsd:string" dictRef="x:label">size of fine gmax</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:reciprocalAngstrom">11.9536</scalar>
</parameter>
<parameter title="basis.set">
<scalar dataType="xsd:string" dictRef="x:label">largest prime factor in FFT</scalar>
<scalar dataType="xsd:string" dictRef="x:value">5</scalar>
</parameter>
<parameter title="basis.set">
<scalar dataType="xsd:string" dictRef="x:label">finite basis set correction</scalar>
<scalar dataType="xsd:string" dictRef="x:value">automatic</scalar>
</parameter>
<parameter title="basis.set">
<scalar dataType="xsd:string" dictRef="x:label">number of sample energies</scalar>
<scalar dataType="xsd:string" dictRef="x:value">3</scalar>
</parameter>
<parameter title="basis.set">
<scalar dataType="xsd:string" dictRef="x:label">sample spacing</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">5.0000</scalar>
</parameter>
<parameter title="electronic">
<scalar dataType="xsd:string" dictRef="x:label">number of electrons</scalar>
<scalar dataType="xsd:string" dictRef="x:value">32.00</scalar>
</parameter>
<parameter title="electronic">
<scalar dataType="xsd:string" dictRef="x:label">net charge of system</scalar>
<scalar dataType="xsd:string" dictRef="x:value">0.000</scalar>
</parameter>
<parameter title="electronic">
<scalar dataType="xsd:string" dictRef="x:label">net spin of system</scalar>
<scalar dataType="xsd:string" dictRef="x:value">0.000</scalar>
</parameter>
<parameter title="electronic">
<scalar dataType="xsd:string" dictRef="x:label">number of up spins</scalar>
<scalar dataType="xsd:string" dictRef="x:value">16.00</scalar>
</parameter>
<parameter title="electronic">
<scalar dataType="xsd:string" dictRef="x:label">number of down spins</scalar>
<scalar dataType="xsd:string" dictRef="x:value">16.00</scalar>
</parameter>
<parameter title="electronic">
<scalar dataType="xsd:string" dictRef="x:label">number of bands</scalar>
<scalar dataType="xsd:string" dictRef="x:value">26</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">Method</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Treating system as metallic with density mixing treatment of electrons,</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">and number of SD steps</scalar>
<scalar dataType="xsd:string" dictRef="x:value">1</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">and number of CG steps</scalar>
<scalar dataType="xsd:string" dictRef="x:value">4</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">total energy / atom convergence tol.</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.5000E-06</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">eigen-energy convergence tolerance</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.1538E-06</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">max force / atom convergence tol.</scalar>
<scalar dataType="xsd:string" dictRef="x:value">ignored</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">convergence tolerance window</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi2:cycle">3</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">max. number of SCF cycles</scalar>
<scalar dataType="xsd:string" dictRef="x:value">100</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">number of fixed-spin iterations</scalar>
<scalar dataType="xsd:string" dictRef="x:value">6</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">smearing scheme</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Gaussian</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">smearing width</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.1000</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">Fermi energy convergence tolerance</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.2721E-13</scalar>
</parameter>
<parameter title="electronic.minimization">
<scalar dataType="xsd:string" dictRef="x:label">periodic dipole correction</scalar>
<scalar dataType="xsd:string" dictRef="x:value">NONE</scalar>
</parameter>
<parameter title="density.mixing">
<scalar dataType="xsd:string" dictRef="x:label">density-mixing scheme</scalar>
<scalar dataType="xsd:string" dictRef="x:value">Pulay</scalar>
</parameter>
<parameter title="density.mixing">
<scalar dataType="xsd:string" dictRef="x:label">max. length of mixing history</scalar>
<scalar dataType="xsd:string" dictRef="x:value">10</scalar>
</parameter>
<parameter title="density.mixing">
<scalar dataType="xsd:string" dictRef="x:label">charge density mixing amplitude</scalar>
<scalar dataType="xsd:string" dictRef="x:value">0.1000</scalar>
</parameter>
<parameter title="density.mixing">
<scalar dataType="xsd:string" dictRef="x:label">spin density mixing amplitude</scalar>
<scalar dataType="xsd:string" dictRef="x:value">0.1000</scalar>
</parameter>
<parameter title="density.mixing">
<scalar dataType="xsd:string" dictRef="x:label">cut-off energy for mixing</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">136.1</scalar>
</parameter>
<parameter title="density.mixing">
<scalar dataType="xsd:string" dictRef="x:label">charge density mixing g-vector</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:reciprocalAngstrom">0.2000</scalar>
</parameter>
<parameter title="density.mixing">
<scalar dataType="xsd:string" dictRef="x:label">spin density mixing g-vector</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:reciprocalAngstrom">0.2000</scalar>
</parameter>
<parameter title="electronic.spectroscopy">
<scalar dataType="xsd:string" dictRef="x:label">electronic spectroscopy with theory level</scalar>
<scalar dataType="xsd:string" dictRef="x:value">DFT</scalar>
</parameter>
<parameter title="electronic.spectroscopy">
<scalar dataType="xsd:string" dictRef="x:label">spectroscopy calculation</scalar>
<scalar dataType="xsd:string" dictRef="x:value">band structure</scalar>
</parameter>
<parameter title="electronic.spectroscopy">
<scalar dataType="xsd:string" dictRef="x:label">max. number of iterations</scalar>
<scalar dataType="xsd:string" dictRef="x:value">60</scalar>
</parameter>
<parameter title="electronic.spectroscopy">
<scalar dataType="xsd:string" dictRef="x:label">max. steps per iteration</scalar>
<scalar dataType="xsd:string" dictRef="x:value">5</scalar>
</parameter>
<parameter title="electronic.spectroscopy">
<scalar dataType="xsd:string" dictRef="x:label">number of bands / k-point</scalar>
<scalar dataType="xsd:string" dictRef="x:value">43</scalar>
</parameter>
<parameter title="electronic.spectroscopy">
<scalar dataType="xsd:string" dictRef="x:label">band convergence tolerance</scalar>
<scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.1000E-04</scalar>
</parameter>
<parameter title="electronic.spectroscopy">
<scalar dataType="xsd:string" dictRef="x:label">write orbitals file</scalar>
<scalar dataType="xsd:string" dictRef="x:value">off</scalar>
</parameter>
<map id="output.units">
<link from="length" to="A" />
<link from="mass" to="amu" />
<link from="time" to="ps" />
<link from="charge" to="e" />
<link from="spin" to="hbar/2" />
<link from="energy" to="eV" />
<link from="force" to="eV/A" />
<link from="velocity" to="A/ps" />
<link from="pressure" to="GPa" />
<link from="inv_length" to="1/A" />
<link from="frequency" to="cm-1" />
<link from="force constant" to="eV/A**2" />
<link from="volume" to="A**3" />
<link from="IR intensity" to="(D/A)**2/amu" />
<link from="dipole" to="D" />
<link from="efield" to="eV/A/e" />
<link from="entropy" to="J/mol/K" />
<link from="efield chi2" to="pm/V" />
</map>
</module>
</comment>
Template definition
<templateList> <template id="title" pattern="\s*\*{10,}\s*Title.*" endPattern="\s*" endPattern2="\s*\*{10,}.*" endOffset="0"> <record /> <record>{X, cc:title}</record> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:title']" repeat="2" />
</template> <template id="general" pattern="\s*\*{10,}\s*\w+.*" endPattern="\s*$\s*\*{10,}.*" endPattern2="~" endOffset="0" repeat="*"> <record>\s*\*{10,}\s*{X,ca:parameter.type}\sParameters.*</record> <record repeat="1" /> <templateList> <template id="parameters" pattern="\s*((?!output.+\s+unit).)*:\s+\w+((?!\s\s\s\S+).)*" endPattern=".*" endPattern2="~" repeat="*"> <record id="parameter" name="parameter" repeat="*">{X,x:label}\s*:{X, x:value}</record> <transform process="addChild" xpath=".//cml:list[cml:scalar]" elementName="cml:parameter" /> <transform process="moveRelative" xpath=".//cml:scalar" to="following-sibling::cml:parameter" /> <transform process="move" xpath=".//cml:parameter" to="." /> <transform process="delete" xpath=".//cml:list" />
</template> <template id="parameters" pattern="\s*((?!output.+\s+unit).)*:\s+\w+.*\s\s\s\S+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="parameter" name="parameter">{X,x:label}\s*:{X, x:value}{A,ca:units}</record> <transform process="addChild" xpath=".//cml:list[cml:scalar]" elementName="cml:parameter" /> <transform process="moveRelative" xpath=".//cml:scalar" to="following-sibling::cml:parameter" /> <transform process="move" xpath=".//cml:parameter" to="." /> <transform process="delete" xpath=".//cml:list" />
</template> <template id="units" pattern="\s*output.*unit.*" endPattern="\s*" endPattern2="~" repeat="*"> <record repeat="*">\s*output{X,x:label}unit\s*:{X,x:value}</record>
</template> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV']]" value="nonsi:electronvolt" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = '1/A']]" value="nonsi:reciprocalAngstrom" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'amu']]" value="nonsi2:amu" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'A']]" value="nonsi:angstrom" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'ps']]" value="nonsi:picoseconds" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'e']]" value="nonsi:elementaryCharge" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV/atom']]" value="nonsi2:electronvolt.atom-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'hbar/2']]" value="nonsi2:hbar.2-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV/A']]" value="nonsi2:ev.angstrom-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'A/ps']]" value="nonsi2:angstrom.picoseconds-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'GPa']]" value="nonsi2:gigapascal" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'cm-1']]" value="nonsi:cm-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV/A**2']]" value="nonsi2:electronvolt.angstrom-2" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'A**3']]" value="nonsi:angstrom3" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = '(D/A)**2/amu']]" value="nonsi2:debye.angstrom-1.2.amu" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'D']]" value="nonsi:debye" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'cycles']]" value="nonsi2:cycle" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'steps']]" value="nonsi2:step" />
</templateList> <transform process="setValue" xpath=".//cml:scalar[@dictRef='ca:parameter.type']" value="$string(replace(lower-case(./text()), '\W+','.'))" /> <transform process="addAttribute" xpath=".//cml:parameter" name="title" value="$string(../../cml:list/cml:scalar[@dictRef='ca:parameter.type']/text())" />
</template>
</templateList>
<transform process="setValue" xpath="//cml:parameter//cml:scalar[starts-with(text(),'Semi-empirical dispersion correction')]/preceding-sibling::cml:scalar" value="$string(concat(., ': Semi-empirical dispersion correction'))" />
<transform process="setValue" xpath="//cml:parameter//cml:scalar[@dictRef='x:value' and starts-with(text(),'Semi-empirical dispersion correction')]" value="$string(substring-after(./text(), ':'))" />
<transform process="delete" xpath=".//cml:parameter/cml:scalar[@dictRef='ca:units']" />
<transform process="addMap" xpath="." id="output.units" from=".//cml:module[@cmlx:templateRef='units']//cml:scalar[@dictRef='x:label']" to=".//cml:module[@cmlx:templateRef='units']//cml:scalar[@dictRef='x:value']" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='units']" />
<transform process="move" xpath=".//cml:module[@cmlx:templateRef='parameters']//cml:parameter" to="(.//cml:module[@cmlx:templateRef='parameters'])[1]" />
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='parameters']/cml:parameter" repeat="2" />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='title']" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />