parameters

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source QuantumEspresso log
id parameters
name Calculation parameters
pattern ^s*bravais-latticesindex.*
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]" />