exchange.correlation

VASP outcar

Table 551. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idexchange.correlation
nameExchange correlation treatment
pattern\s*Exchange\scorrelation\streatment:\s*
endPattern\s*
xml:baseexchange.correlation.xml


Input. 

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   	
	

Output text. 

<comment class="example.output" id="exchange.correlation">
		<module cmlx:templateRef="exchange.correlation">
			<module>
				<list cmlx:templateRef="missingID">
					<scalar dataType="xsd:string" dictRef="v:gga">PE</scalar>
				</list>
			</module>
			<module cmlx:templateRef="LHFCALC">
				<list cmlx:templateRef="missingID">
					<scalar dataType="xsd:boolean" dictRef="v:lhfcalc">false</scalar>
				</list>
			</module>
		</module>
	</comment>