ionic.relaxation

VASP outcar

Table 549. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idionic.relaxation
nameIonic relaxation section
pattern\s*Ionic\srelaxation.*
endPattern\s*
repeat*
xml:baseionic.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>