potcar


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source VASP outcar
id potcar
name Potcar resume section
pattern \s*POTCAR.*$ss.*
endPattern \s*$s*
endPattern2 \s*(POSCAR|EXHCAR:).*
endPattern3 \s*-{30}s*
endPattern4 \s*S+s+ww?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.

<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.

<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]" />