atom.potcar

VASP outcar

Table 563. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idatom.potcar
namePotcar resume section
pattern\s*POTCAR:.*$\s{2,}\w.*
endPattern\s\w.*
endPattern2~
endOffset0
repeat*
xml:baseatom.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>