potcar

Table of Contents

atom.potcar

Table 561. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idpotcar
namePotcar resume section
pattern\s*POTCAR.*$\s\s.*
endPattern\s*$\s*
endPattern2\s*(POSCAR|EXHCAR:).*
endPattern3\s*-{30}\s*
endPattern4\s*\S+\s+\w\w?\w?\s+\S+\s*:\s*
endOffset0
repeat*
xml:basepotcar/potcar.xml


Comment. 

       
 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 
	

Comment.