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vasp.kpoints ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP KPOINTS
idvasp.kpoints
nameVASP KPOINTS
xml:basetopTemplate.xml

Input ​

 Automatic generation mesh
 0
Gamma
 3  3  1 
 0. 0. 0.

Input ​

Explicit k-point list
4
Cartesian
0.0  0.0  0.0   1
0.0  0.0  0.5   1
0.0  0.5  0.5   2
0.5  0.5  0.5   4

Input ​

Automatic generation
0
Cartesian
0.25 0.00 0.00
0.00 0.25 0.00
0.00 0.00 0.25
0.00 0.00 0.00

Input ​

Line_mode KPOINTS file
40
Line_mode
Reciprocal
0.0 0.0 0.0 ! \Gamma
0.5 0.0 0.5 ! X

0.5 0.0 0.5 ! X
0.5 0.25 0.75 ! W

0.5 0.25 0.75 ! W
0.375 0.375 0.75 ! K

0.375 0.375 0.75 ! K
0.0 0.0 0.0 ! \Gamma

0.0 0.0 0.0 ! \Gamma
0.5 0.5 0.5 ! L

0.5 0.5 0.5 ! L
0.625 0.25 0.625 ! U

0.625 0.25 0.625 ! U
0.5 0.25 0.75 ! W

0.5 0.25 0.75 ! W
0.5 0.5 0.5 ! L

0.5 0.5 0.5 ! L
0.375 0.375 0.75 ! K

0.625 0.25 0.625 ! U
0.5 0.0 0.5 ! X

Output text ​

xml
<comment class="example.output" id="vasp.kpoints">
        <module id="vasp.kpoints">
            <scalar dataType="xsd:string" dictRef="v:comment">Automatic generation mesh</scalar>
            <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
            <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
            <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
            <array dataType="xsd:double" dictRef="v:shiftS" size="3">0. 0. 0.</array>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="vasp.kpoints2">
        <module id="vasp.kpoints">
            <scalar dataType="xsd:string" dictRef="v:comment">Explicit k-point list</scalar>
            <scalar dataType="xsd:integer" dictRef="v:kpointnum">4</scalar>
            <scalar dataType="xsd:string" dictRef="v:meshScheme">explicit</scalar>
            <scalar dataType="xsd:string" dictRef="v:coordtype">Cartesian</scalar>
            <array dataType="xsd:double" dictRef="v:kpointlist" size="12">0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.5 0.5 0.5 0.5 0.5</array>
            <array dataType="xsd:integer" dictRef="v:weight" size="4">1 1 2 4</array>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="vasp.kpoints3">
        <module id="vasp.kpoints">
            <scalar dataType="xsd:string" dictRef="v:comment">Automatic generation</scalar>
            <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
            <scalar dataType="xsd:string" dictRef="v:meshScheme">automatic</scalar>
            <scalar dataType="xsd:string" dictRef="v:coordtype">Cartesian</scalar>
            <array dataType="xsd:double" dictRef="v:kpointlist" size="12">0.25 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.25 0.00 0.00 0.00</array>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="vasp.kpoints4">
        <module id="vasp.kpoints">
            <scalar dataType="xsd:string" dictRef="v:comment">Line_mode KPOINTS file</scalar>
            <scalar dataType="xsd:integer" dictRef="v:kpointnum">40</scalar>
            <scalar dataType="xsd:string" dictRef="v:meshScheme">Line_mode</scalar>
            <scalar dataType="xsd:string" dictRef="v:coordtype">Reciprocal</scalar>
            <array dataType="xsd:double" dictRef="v:kpointlist" size="60">0.0 0.0 0.0 0.5 0.0 0.5 0.5 0.0 0.5 0.5 0.25 0.75 0.5 0.25 0.75 0.375 0.375 0.75 0.375 0.375 0.75 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.5 0.5 0.5 0.625 0.25 0.625 0.625 0.25 0.625 0.5 0.25 0.75 0.5 0.25 0.75 0.5 0.5 0.5 0.5 0.5 0.5 0.375 0.375 0.75 0.625 0.25 0.625 0.5 0.0 0.5</array>
            <array dataType="xsd:string" dictRef="v:path" size="20">Γ X X W W K K Γ Γ L L U U W W L L K U X</array>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template id="gamma" pattern=".*$\s*\d+\s*$\s*(?i)(Gamma|Monkhorst[-\s]pack).*\s*" endPattern="~" endOffset="1">    <record>&#123;X,v:comment&#125;</record>    <record>&#123;I,v:kpointnum&#125;</record>    <record>&#123;X,v:meshScheme&#125;</record>    <record>&#123;3I,v:subdivisionN&#125;</record>    <record>&#123;3F,v:shiftS&#125;</record>    <transform process="pullup" xpath=".//cml:scalar" />    <transform process="pullup" xpath=".//cml:array" />    <transform process="delete" xpath=".//cml:list" />        
        </template>  <template id="automatic" pattern=".*$\s*\d+\s*$\s*(?i)(A).*" endPattern="~" endOffset="1">    <record>&#123;X,v:comment&#125;</record>    <record>&#123;I,v:kpointnum&#125;</record>    <record>&#123;X,v:meshScheme&#125;</record>    <record>&#123;X,v:kpointlenght&#125;</record>    <transform process="pullup" xpath=".//cml:scalar" />    <transform process="pullup" xpath=".//cml:array" />    <transform process="delete" xpath=".//cml:list" />        
        </template>  <template id="explicit" pattern=".*$\s*\d+\s*$\s*(?i)(C|K|Cartesian|Reciprocal|Fractional).*" endPattern="~" endOffset="1">    <record>&#123;X,v:comment&#125;</record>    <record>&#123;I,v:kpointnum&#125;</record>    <record>&#123;X,v:coordtype&#125;</record>    <record repeat="*" makeArray="true">&#123;3F,v:kpointlist&#125;</record>    <record repeat="*" makeArray="true">&#123;3F,v:kpointlist&#125;&#123;I,v:weight&#125;</record>    <transform process="addChild" xpath=".//cml:scalar[@dictRef='v:kpointnum' and text() = '0']/parent::cml:list" elementName="cml:scalar" dictRef="v:meshScheme" value="automatic" />    <transform process="addChild" xpath=".//cml:scalar[@dictRef='v:kpointnum' and text() != '0']/parent::cml:list" elementName="cml:scalar" dictRef="v:meshScheme" value="explicit" />    <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='v:meshScheme']" name="dataType" value="xsd:string" />    <transform process="pullup" xpath=".//cml:scalar" />    <transform process="pullup" xpath=".//cml:array" />    <transform process="delete" xpath=".//cml:list" />       
        </template>  <template id="linemode" pattern=".*$\s*\d+\s*$\s*(?i)(L).*" endPattern="~" endOffset="1">    <record>&#123;X,v:comment&#125;</record>    <record>&#123;I,v:kpointnum&#125;</record>    <record>&#123;X,v:meshScheme&#125;</record>    <record>&#123;X,v:coordtype&#125;</record>    <template id="line" pattern="\s*\S.*" endPattern="\s*" endPattern2="~" repeat="*">      <record repeat="*">&#123;3F,v:kpointlist&#125;!?&#123;X,v:path&#125;</record>      <transform process="setValue" xpath=".//cml:scalar[@dictRef='v:path' and text() = '\Gamma']" value="Γ" />               
            </template>    <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='v:kpointlist']" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='v:path']" dataType="xsd:string" dictRef="v:path" />    <transform process="pullup" xpath=".//cml:module//cml:array" repeat="3" />    <transform process="delete" xpath=".//cml:module" />    <transform process="pullup" xpath="//cml:module/cml:list/cml:scalar" />    <transform process="delete" xpath=".//cml:list" />
        </template>
    
    </templateList>
<transform process="pullup" xpath=".//cml:module/*" />
<transform process="delete" xpath=".//cml:module[count(*) = 0]" />