ioChem-BD

Appearance

electronic.relaxation ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idelectronic.relaxation
nameElectronic relaxation
pattern\s*Electronic\sRelaxation.*
endPattern\s*
endPattern2\s*Ionic.*
xml:baseincar/electronic.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 ​

xml
<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>

Template definition ​

xml
<templateList>  <template pattern="\s*ENCUT.*" endPattern=".*" endPattern2="~">    <record>\s*ENCUT\s*=&#123;I,v:energyCutoff&#125;.*</record> 
        </template>  <template pattern="\s*EDIFF.*" endPattern=".*" endPattern2="~">    <record>\s*EDIFF\s*=&#123;E,v:ediff&#125;.*</record> 
        </template>
    </templateList>
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='v:energyCutoff']" value="nonsi:electronvolt" />