electronic.relaxation

VASP outcar

Table 547. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idelectronic.relaxation
nameElectronic relaxation
pattern\s*Electronic\sRelaxation.*
endPattern\s*
endPattern2\s*Ionic.*
xml:baseelectronic.relaxation.xml


Input. 

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  14.17 14.17 41.81*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    6 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050	
   	
	

Output text. 

<comment class="example.output" id="electronic.relaxation">	
		<module cmlx:templateRef="electronic.relaxation">        
			<module>
				<list cmlx:templateRef="missingID">
					<scalar dataType="xsd:integer" dictRef="v:energyCutoff" units="nonsi:electronvolt">500</scalar>
				</list>
			</module>
			<module>
				<list cmlx:templateRef="missingID">
					<scalar dataType="xsd:double" dictRef="v:ediff">0.1E-04</scalar>
				</list>
			</module>
		</module>        	
	</comment>