lattice ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | QuantumEspresso log |
| id | lattice |
| name | Lattice |
| pattern | ^\s*celldm.* |
| endPattern | \s*b\(3\).* |
| endOffset | 1 |
| xml:base | initialization/lattice.xml |
Input ​
celldm(1)= 19.332654 celldm(2)= 1.000000 celldm(3)= 2.829039
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.829039 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.353477 )
Output text ​
xml
<comment class="example.output" id="lattice">
<module cmlx:templateRef="lattice">
<array dataType="xsd:string" dictRef="cc:lattice" size="3" units="nonsi:angstrom">10.230478 0.000000 0.000000</array>
<array dataType="xsd:string" dictRef="cc:lattice" size="3" units="nonsi:angstrom">-5.115239 8.859850 0.000000</array>
<array dataType="xsd:string" dictRef="cc:lattice" size="3" units="nonsi:angstrom">0.000000 0.000000 28.942422</array>
</module>
</comment>Template definition ​
xml
<record repeat="*">\s*celldm.*</record>
<record repeat="2" />
<record id="lattice" repeat="3">\s*a\(.*\)\s=\s\({1_3X,cc:lattice}\).*</record>
<transform process="operateArray" xpath=".//cml:array[@dictRef='cc:lattice']" args="operator=multiply operand=$number(//cml:scalar[@dictRef='cc:parameter' and starts-with(text(), 'lattice parameter')]/following-sibling::cml:scalar[@dictRef='cc:value']) format=####0.000000" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:lattice']" value="nonsi:angstrom" />
<transform process="pullup" xpath=".//cml:array[@dictRef='cc:lattice']" repeat="1" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />