startparameters¶
Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Attribute | Value |
---|---|
source | VASP outcar |
id | startparameters |
name | Startparameter for this run |
pattern | \s*Startparameter\sfor\sthis\srun:\s* |
endPattern | \s* |
xml:base | incar/startparameters.xml |
Input
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Output text
<comment class="example.output" id="startparameters">
<module cmlx:templateRef="startparameters">
<module>
<list cmlx:templateRef="missingID">
<scalar dataType="xsd:integer" dictRef="v:ispin">2</scalar>
</list>
</module>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*ISPIN.*" endPattern=".*" endPattern2="~"> <record>\s*ISPIN\s*={I,v:ispin}.*</record>
</template>
</templateList>