potcar ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | VASP outcar |
| id | potcar |
| name | Potcar resume section |
| pattern | \s*POTCAR.*$\s\s.* |
| endPattern | \s*$\s* |
| endPattern2 | \s*(POSCAR|EXHCAR:).* |
| endPattern3 | \s*-{90}\s* |
| endPattern4 | \s*\S+\s+\w\w?\w?\s+\S+\s*:\s* |
| endOffset | 0 |
| repeat | * |
| xml:base | potcar/potcar.xml |
Input ​
POTCAR: PAW_PBE Ce 23Dec2003
VRHFIN =Ce : [core= Kr 4d10]
LEXCH = PE
EATOM = 1063.0861 eV, 78.1346 Ry
TITEL = PAW_PBE Ce 23Dec2003
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.800 partial core radius
POMASS = 140.115; ZVAL = 12.000 mass and valenz
RCORE = 2.700 outmost cutoff radius
RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A)
ENMAX = 273.042; ENMIN = 204.781 eV
RCLOC = 1.810 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 580.196
DEXC = 0.000
RMAX = 2.749 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.810 radius for radial grids
RDEPT = 2.162 core radius for aug-charge
Atomic configuration
14 entries
n l j E occ.
1 0 0.50 -40258.9816 2.0000
2 0 0.50 -6445.4884 2.0000
2 1 1.50 -5771.7470 6.0000
3 0 0.50 -1387.9739 2.0000
3 1 1.50 -1173.8158 6.0000
3 2 2.50 -869.9108 10.0000
4 0 0.50 -280.8706 2.0000
4 1 1.50 -210.9815 6.0000
4 2 2.50 -110.4558 10.0000
5 0 0.50 -40.5819 2.0000
6 0 0.50 -3.7444 2.0000
5 1 1.50 -23.2188 6.0000
5 2 2.50 -3.0598 1.0000
4 3 2.50 -5.3970 1.0000
Description
l E TYP RCUT TYP RCUT
0 -40.5819164 23 1.500
0 -3.7443793 23 2.300
1 -23.2188445 23 2.000
1 40.8174780 23 2.300
2 -3.0597556 23 2.500
2 13.6058260 23 2.500
3 -5.3970469 23 2.700
3 -5.8505052 23 2.700
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 3 read in
real space projection operators read in
non local Contribution for L= 3 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 8
number of lm-projection operators is LMMAX = 32
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
...
POSCAR: CIF file
Output text ​
xml
<comment class="example.output" id="potcar">
<module cmlx:templateRef="potcar">
<array dataType="xsd:string" delimiter="|" dictRef="v:pseudopotential" size="4">PAW_PBE Ce 23Dec2003|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
<array dataType="xsd:string" dictRef="cc:atomType" size="4">Ce O C H</array>
<array dataType="xsd:double" dictRef="cc:mass" size="4">140.115 16.000 12.011 1.000</array>
<array dataType="xsd:double" dictRef="cc:valence" size="4">12.000 6.000 4.000 1.000</array>
</module>
</comment>Template definition ​
xml
<templateList> <xi:include href="potcar/atom.potcar.xml" />
</templateList>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='v:pseudopotential']" delimiter="|" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:atomType']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:mass']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:valence']" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />