atom.potcar

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
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.

<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.

<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" />