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 -.0036The 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] = .27147372these 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 ).
The lines after
Energy of next bound stateshow the energy of the next bound state assuming a frozen core. Following the lines
error of pseudopotential for different energiesthe 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.