potcar

已经编译好的levoo程序

  US Mg                                  
 2.00000000000000000
 parameters from PSCTR are:
   VRHFIN =Mg: s2p0
   LEXCH  = 91
   EATOM  =    41.4683 eV,    3.0478 Ry
   TITEL  = US Mg
   LULTRA =        T    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    -.500    partial core radius
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz
   RCORE  =    2.880    outmost cutoff radius
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)
   ENMAX  =  106.148; ENMIN  =   79.611 eV
   EAUG   =  175.270

   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   RMAX   =    4.475    core radius for proj-oper
   QCUT   =   -2.793; QGAM   =    5.586    optimization parameters
 
   Description
     l     E      TYP  RCUT    TYP  RCUT
     0   .000     15  2.570    23  2.880
     0  2.000     15  2.570    23  2.880
     1   .000     15  2.570    23  2.880
     1  2.000     15  2.570    23  2.880
     2   .000     15  2.340    15  2.340
   Error from kinetic energy argument (eV)
   NDATA  =      100
   STEP   =   20.000   1.050
  .501E-01  .318E-01  .251E-01  .154E-01  .120E-01  .734E-02  .466E-02  .382E-02
  .278E-02  .227E-02  .213E-02  .198E-02  .190E-02  .185E-02  .180E-02  .176E-02
  .171E-02  .167E-02  .163E-02  .160E-02  .158E-02  .157E-02  .155E-02  .154E-02
  .152E-02  .148E-02  .141E-02  .136E-02  .125E-02  .113E-02  .988E-03  .841E-03
  .696E-03  .563E-03  .449E-03  .358E-03  .272E-03  .232E-03  .203E-03  .194E-03
  .191E-03  .190E-03  .188E-03  .180E-03  .167E-03  .149E-03  .127E-03  .100E-03
  .814E-04  .639E-04  .540E-04  .504E-04  .492E-04  .491E-04  .475E-04  .440E-04
  .387E-04  .313E-04  .245E-04  .198E-04  .175E-04  .169E-04  .169E-04  .162E-04
  .146E-04  .120E-04  .952E-05  .779E-05  .702E-05  .695E-05  .678E-05  .606E-05
  .496E-05  .395E-05  .336E-05  .325E-05  .321E-05  .291E-05  .233E-05  .189E-05
  .169E-05  .168E-05  .158E-05  .129E-05  .103E-05  .940E-06  .931E-06  .835E-06
  .665E-06  .566E-06  .555E-06  .517E-06  .411E-06  .351E-06  .345E-06  .311E-06
  .246E-06  .224E-06  .217E-06  .180E-06
END of PSCTR-controll parameters
 local part
 64.2506836116833995
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   -.2880060E+01   -.2843878E+01   -.2801196E+01   -.2752055E+01   -.2696499E+01
   -.2634577E+01   -.2566345E+01   -.2491864E+01   -.2411199E+01   -.2324421E+01
   -.2231606E+01   -.2132834E+01   -.2028193E+01   -.1917776E+01   -.1801680E+01
   -.1680009E+01   -.1552875E+01   -.1420394E+01   -.1282690E+01   -.1139893E+01
   -.9921407E+00   -.8395761E+00   -.6823504E+00   -.5206212E+00   -.3545530E+00
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