ldau

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source QuantumEspresso log
id ldau
name LDA+U calculation
pattern ^s+S implifiedsLDA+Uscalculation.*
endPattern \s*
endOffset 1
xml:base ldau.xml

Input.

Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species    L          U    alpha       J0     beta
   Fe1            2     4.2000   0.0000   0.0000   0.0000
   Fe2            2     4.2000   0.0000   0.0000   0.0000

Output text.

<comment class="example.output" id="ldau">
      <module cmlx:templateRef="ldau">
         <list cmlx:templateRef="ldau">
            <array dataType="xsd:string" dictRef="qex:specie" size="2">Fe1 Fe2</array>
            <array dataType="xsd:integer" dictRef="qex:l" size="2">2 2</array>
            <array dataType="xsd:double" dictRef="qex:u" size="2">4.2000 4.2000</array>
            <array dataType="xsd:double" dictRef="qex:alpha" size="2">0.0000 0.0000</array>
            <array dataType="xsd:double" dictRef="qex:j0" size="2">0.0000 0.0000</array>
            <array dataType="xsd:double" dictRef="qex:beta" size="2">0.0000 0.0000</array>
         </list>
      </module>
    </comment>

Template definition.

<record repeat="2" />
<record id="ldau" repeat="*" makeArray="true">{A,qex:specie}{I,qex:l}{F,qex:u}{F,qex:alpha}{F,qex:j0}{F,qex:beta}</record>
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />