electronic.relaxation

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

VASP outcar

id

electronic.relaxation

name

Electronic relaxation

pattern

\s*Electronic\sRelaxation.*

endPattern

\s*

endPattern2

\s*Ionic.*

xml:base

incar/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

 1<comment class="example.output" id="electronic.relaxation">
 2        <module cmlx:templateRef="electronic.relaxation">
 3            <module>
 4                <list cmlx:templateRef="missingID">
 5                    <scalar dataType="xsd:integer" dictRef="v:energyCutoff" units="nonsi:electronvolt">500</scalar>
 6                </list>
 7            </module>
 8            <module>
 9                <list cmlx:templateRef="missingID">
10                    <scalar dataType="xsd:double" dictRef="v:ediff">0.1E-04</scalar>
11                </list>
12            </module>
13        </module>
14    </comment>

Template definition

1<templateList>  <template pattern="\s*ENCUT.*" endPattern=".*" endPattern2="~">    <record>\s*ENCUT\s*={I,v:energyCutoff}.*</record>
2        </template>  <template pattern="\s*EDIFF.*" endPattern=".*" endPattern2="~">    <record>\s*EDIFF\s*={E,v:ediff}.*</record>
3        </template>
4    </templateList>
5<transform process="addUnits" xpath=".//cml:scalar[@dictRef='v:energyCutoff']" value="nonsi:electronvolt" />