ionic.relaxation

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

VASP outcar

id

ionic.relaxation

name

Ionic relaxation section

pattern

\s*Ionic\srelaxation.*

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

 1<comment class="example.output" id="ionic.relaxation">
 2        <module cmlx:templateRef="ionic.relaxation">
 3            <module>
 4                <list cmlx:templateRef="missingID">
 5                    <scalar dataType="xsd:double" dictRef="v:ediffg">0.1E-03</scalar>
 6                </list>
 7            </module>
 8            <module>
 9                <list cmlx:templateRef="missingID">
10                    <scalar dataType="xsd:integer" dictRef="v:ibrion">44</scalar>
11                </list>
12            </module>
13        </module>
14    </comment>

Template definition

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