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ionic.relaxation ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idionic.relaxation
nameIonic relaxation section
pattern\s*Ionic\srelaxation.*
endPattern\s*
repeat*
xml:baseincar/ionic.relaxation.xml

Input ​

 Ionic relaxation
   EDIFFG = 0.1E-03   stopping-criterion for IOM
   NSW    =    600    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    600    inner block; outer block 
   IBRION =     44    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

Output text ​

xml
<comment class="example.output" id="ionic.relaxation">
        <module cmlx:templateRef="ionic.relaxation">
            <module>
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:double" dictRef="v:ediffg">0.1E-03</scalar>
                </list>
            </module>
            <module>
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:integer" dictRef="v:ibrion">44</scalar>
                </list>
            </module>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*IBRION.*" endPattern=".*" endPattern2="~">    <record>\s*IBRION\s*=&#123;I,v:ibrion&#125;.*</record> 
        </template>  <template pattern="\s*EDIFFG.*" endPattern=".*" endPattern2="~">    <record>\s*EDIFFG\s*=&#123;E,v:ediffg&#125;.*</record> 
        </template>   
    </templateList>