atom.potcar ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | VASP outcar |
| id | atom.potcar |
| name | Potcar resume section |
| pattern | \s*POTCAR:.*$\s{2,}\w.* |
| endPattern | \s\w.* |
| endPattern2 | ~ |
| endOffset | 0 |
| repeat | * |
| xml:base | potcar/atom.potcar.xml |
Input ​
POTCAR: PAW_GGA O 05Jan2001
VRHFIN =O: s2p4
LEXCH = 91
EATOM = 433.0277 eV, 31.8266 Ry
TITEL = PAW_GGA O 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = .000
RMAX = 2.264 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
QCUT = -5.520; QGAM = 11.040 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.200
0 -.700 23 1.200
1 .000 23 1.520
1 .600 23 1.520
2 .000 7 1.500
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_GGA Ti 08Aug2001 :
Output text ​
xml
<comment class="example.output" id="atom.potcar">
<module cmlx:templateRef="atom:potcar">
<scalar dataType="xsd:string" dictRef="v:pseudopotential">PAW_PBE O 08Apr2002</scalar>
<scalar dataType="xsd:string" dictRef="cc:atomType">O</scalar>
<scalar dataType="xsd:double" dictRef="cc:mass">16.000</scalar>
<scalar dataType="xsd:double" dictRef="cc:valence">6.000</scalar>
</module>
</comment>Template definition ​
xml
<record>\s*POTCAR:\s*{X,v:pseudopotential}</record>
<transform process="addChild" xpath="." dictRef="cc:atomType" value="$string(tokenize(tokenize(.//cml:scalar[@dictRef='v:pseudopotential'],'\s+')[2],'_')[1])" elementName="cml:scalar" />
<transform process="pullup" xpath=".//cml:list/cml:scalar" />
<templateList> <template id="massvalence" pattern="\s*POMASS\s*=.*;\s*ZVAL\s*.*" endPattern=".*"> <record>\s*POMASS\s*={F,cc:mass};\s*ZVAL\s*={F,cc:valence}mass\sand\svalenz\s*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="3" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />