parameters¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | QuantumEspresso log |
| id | parameters |
| name | Calculation parameters |
| pattern | ^\s*bravais-lattice\sindex.* |
| endPattern | \s* |
| endOffset | 1 |
| xml:base | initialization/parameters.xml |
Input
bravais-lattice index = 14
lattice parameter (alat) = 19.3326 a.u.
unit-cell volume = 17343.5722 (a.u.)^3
number of atoms/cell = 136
number of atomic types = 5
number of electrons = 1264.00
number of Kohn-Sham states= 758
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.1514
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Output text
<comment class="example.output" id="parameters">
<module cmlx:templateRef="parameters">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">bravais-lattice index</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">14</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">lattice parameter (alat)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:angstrom">10.230478186</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">unit-cell volume</scalar>
<scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:angstrom3">9368.011837611999</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">number of atoms/cell</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">134</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">number of atomic types</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">4</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">number of electrons</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1274.00</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">number of Kohn-Sham states</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">764</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">kinetic-energy cutoff</scalar>
<scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:electronvolt">544.22792264</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">charge density cutoff</scalar>
<scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:electronvolt">4353.82338112</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">convergence threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:angstrom">5.2918E-10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">mixing beta</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">number of iterations used</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">8 plain mixing</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange-correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE ( 1 4 3 4 0 0)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">nstep</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
</list>
</module>
</comment>
Template definition
<record repeat="*">{X,cc:parameter}={X,cc:value}</record>
<transform process="setValue" xpath=".//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+a.u.',''))" />
<transform process="operateScalar" xpath=".//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.52918" />
<transform process="addUnits" xpath=".//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:angstrom" />
<transform process="setValue" xpath=".//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+\(a.u.\)\^3',''))" />
<transform process="operateScalar" xpath=".//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.52918" />
<transform process="addUnits" xpath=".//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:angstrom3" />
<transform process="setValue" xpath=".//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+Ry\s*',''))" />
<transform process="operateScalar" xpath=".//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=13.605698066" />
<transform process="addUnits" xpath=".//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:electronvolt" />
<transform process="setValue" xpath=".//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+Ry\s*',''))" />
<transform process="operateScalar" xpath=".//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=13.605698066" />
<transform process="addUnits" xpath=".//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:electronvolt" />
<transform process="operateScalar" xpath=".//cml:scalar[text() = 'convergence threshold']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.52918" />
<transform process="addUnits" xpath=".//cml:scalar[text() = 'convergence threshold']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:angstrom" />
<transform process="pullup" xpath=".//cml:list[child::cml:scalar]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />