[Pw_forum] Logarithmic Derivative Energies

[Stephen Daunheimer]

Dear users,
I was trying to make an ultrasoft pseudopotential for Ge and I am having 
trouble.  This is the output that I get for the all-electron run:

s(4S/4S) =  1.000000  <r> =   2.1065  <r2> =    5.1396  r(max) =   1.7277
s(4P/4P) =  1.000000  <r> =   2.8791  <r2> =    9.9061  r(max) =   2.1908

If I put the rcut for the pseudopotential input at about 1.73 I get an 
error saying that there is a node for 0 < r < 1.749.  If I increase the 
rcut to 1.90 though the program will run fine and give me a 
pseudopotential.  This is what the input file looks like for the 
pseudopotential:
&input
       title='Ge',
       zed=32.0,
       rel=1,
       isic=0,         lsd=0,         beta=0.3,
       rlderiv=2.4,
       rmax=250,
       eminld=-4.0,
       emaxld=4.0,        deld=0.02d0,
       nld=2,
       config='[Ar] 3d10 4s1 4p3',
       iswitch=3,
       dft='PZ',
       file_logderae='geUS.PZ.AELOG.dat',
/
&inputp
       lloc=0,
       zval=4.d0,
!       rho0=1d0,
       file_pseudopw='geUS.PP.dat',
       file_logderps='geUS.PP.LOG.dat',
/
2
4P  2  1  3.00  0.00  2.20  2.30
4S  1  0  1.00  0.00  1.90  1.93

The problem with this is that while it will run, the pseudopotential is 
not very good.  When I graph the logarithmic derivatives they are off by 
about .02 ryd.  Any ideas on why the program cannot take the input file 
with the rcut set to 1.73?

Best,
Stephen Daunheimer