ionic.relaxation

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source VASP outcar
id ionic.relaxation
name Ionic relaxation section
pattern \s*Ionicsrelaxation.*
endPattern \s*
repeat *
xml:base incar/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.

<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.

<templateList>  <template pattern="\s*IBRION.*" endPattern=".*" endPattern2="~">    <record>\s*IBRION\s*={I,v:ibrion}.*</record>
        </template>  <template pattern="\s*EDIFFG.*" endPattern=".*" endPattern2="~">    <record>\s*EDIFFG\s*={E,v:ediffg}.*</record>
        </template>
    </templateList>