PSOUT file

This file is the main output file of the pseudopotential generation program rhfsps. The first few lines give information about the V_RHFIN and the PSCTR file. Then information about the progress of the selfconsistency loop is given, and finally the obtained atomic eigenenergies and the total energy are written out.

The next lines contain information about the pseudopotential generation. Typically for each generated pseudopotential the following lines will be printed:

 N=  5.0 L=   .0 J=   .5 XZ= 1.0 E= -.34032

 Scheme:   RRKJ
            additional minimization of kinetic energy
           infinit interval
 cutoffradius RCUT=2.12 coreradius  RCORE=2.70 testradius RCHECK=2.61
 outmost min  RMIN=1.15 outmost max RMAX =2.56 turningpt  RTURN =1.19
 number of nodes    = 0

 2.step Energyerror:-.00000022

 <T> [0,RCHECK]         =   .21212519
 <T(Q)> [0,RCHECK]      =   .21212588    NORM=   .35843725
          10mRy   5mRy   2mRy   1mRY 0.5mRy 0.2mRy 0.1mRy
 T(Q)      3.29   3.29   9.10   9.10  17.83  17.83  29.46


 <T> [0,RMAX]           =   .21677927
 <T> [0,Infinity]       =   .27147372
 <T(Q)>                 =   .27147349    NORM=   .99999696
          10mRy   5mRy   2mRy   1mRY 0.5mRy 0.2mRy 0.1mRy
 T(Q)      5.40   6.32   7.30   8.35  14.21  16.68  18.25

 Energy of next bound state
 AE-frozen-potential :  -.00041   PS:   -.00042  difference: .00001

 error of pseudopotential for different energies
 energy + ref E      -.5    -.2    -.1     .0     .1     .2     .5
 approx. error    -.0024 -.0004 -.0001  .0000 -.0001 -.0005 -.0037
 exact   error    -.0025 -.0004 -.0001  .0000 -.0001 -.0005 -.0036

The first line states the quantum numbers and the reference energy. The next lines give information about the pseudization scheme and information about the AE wave function. Important are the lines following

 <T> [0,Infinity]       =   .27147372

these lines give the necessary energy cutoff to obtain a certain degree of convergence (for instance 14.2 Ry to converge the energy of a single s dominated electron to to 0.5 mRy). Do not take these values too seriously, they are calculated from the kinetic energy spectrum of the pseudo wave function, and have to be verified with VAMP (see [18]).

The lines after

 Energy of next bound state

show the energy of the next bound state assuming a frozen core. Following the lines

 error of pseudopotential for different energies

the error of the pseudopotential at different energies around the reference energy is printed. For ultrasoft or factorized KB potentials these lines are not very important (and actually incorrect), so use them only to judge the accuracy of normconserving PP. Even in this case plotting the logarithmic derivative is more convenient.