vcw
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
VASP outcar |
id |
vcw |
pattern |
\s*Atomic\sWigner-Seitz\sradii.* |
endPattern |
\s* |
endPattern2 |
~ |
repeat |
* |
xml:base |
incar/vcw.xml |
Input
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 310.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
Input
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
NELECT = 38.0000 total number of electrons
NUPDOWN= 0.0000 fix difference up-down
Output text
1<comment class="example.output" id="vcw">
2 <module cmlx:templateRef="vcw">
3 <module cmlx:templateRef="nelect">
4 <list cmlx:templateRef="missingID">
5 <scalar dataType="xsd:double" dictRef="v:nelect">310.0000</scalar>
6 </list>
7 <list cmlx:templateRef="missingID">
8 <scalar dataType="xsd:double" dictRef="v:nupdown">-1.0000</scalar>
9 </list>
10 </module>
11 </module>
12 </comment>
Output text
1<comment class="example.output" id="vcw2">
2 <module cmlx:templateRef="vcw">
3 <module cmlx:templateRef="nelect">
4 <list cmlx:templateRef="missingID">
5 <scalar dataType="xsd:double" dictRef="v:nelect">38.0000</scalar>
6 </list>
7 <list cmlx:templateRef="missingID">
8 <scalar dataType="xsd:double" dictRef="v:nupdown">0.0000</scalar>
9 </list>
10 </module>
11 </module>
12 </comment>
Template definition
1<templateList> <template id="nelect" pattern="\s*NELECT\s=.*" endPattern="\s*NUPDOWN\s*=.*" endPattern2="~" endOffset="1"> <record>\s*NELECT\s={F,v:nelect}total\snumber\sof\selectrons.*</record> <record>\s*NUPDOWN\s*={F,v:nupdown}fix\sdifference\sup-down.*</record>
2 </template>
3 </templateList>