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[Paul Fons <paul-fons@aist.go.jp>]

  I have been attempting to generate PAW pseudopotentials both by  
atompaw and Vanderbilt's code.  I have not really gotten that far.  I  
tried first to use Vanderbilt's code because I have a set of verified  
parameters for the uspp entry, however, I am getting a different  
value for total energy (and the final USPS I get says Sb has a  
positive free energy -- which I am quite sure it doesn't!).  As a  
start, I thought I would ask if anyone who has experience with such  
things can suggest something obvious.  Here are the PS reports .  The  
first is the one I am attempting to copy and the second is the report  
from my attempt to run the patched runatom.   I thought I would add  
that the non-local core correction is specified as being off in my  
input file (as in the parameters I am trying to copy), however, the  
runatom.x code turns it on internally.  This energy I take it is just  
the sum over the valence orbitals minus the Hartree and exchange  
terms (or from rwsubs.f     etot=etot-ehar+emvxc).  My atomic  
eigenvalues look fine (very close to the NIST page for the same  
element) ... any ideas?


 Source:
    ============================================================
    |  pseudopotential report: version  7.3.2 date  7-31-2001  |
    ------------------------------------------------------------
    |  Sb                                PBE 96 exchange-corr  |
    |  z =  51.    zv =   5.    exfact =   5.00000             |
    |                            etot  = -10.80010             |
    |  index    orbital      occupation    energy              |
    |    1        500           2.00       -0.94               |
    |    2        510           3.00       -0.35               |
    |  keyps = 3     ifpcor = 0                                |
    |  rinner =      1.60     for L=    1                      |
    |  rinner =      1.60     for L=    2                      |
    |  rinner =      1.60     for L=    3                      |
    |    new generation scheme:                                |
    |    nbeta =  4     kkbeta =  643     rcloc =    2.0000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -0.94   2.00                         |
    |      2       0       0.50   2.00                         |
    |      3       1      -0.35   2.00                         |
    |      4       1       0.50   2.00                         |
    |  lloc   = 2  eloc   =   0.450                            |
    |  ifqopt = 3  nqf    = 8  qtryc =  10.000                 |
    |  all electron calculation used koelling-harmon equation  |
    |         ************logarithmic mesh************         |
    ============================================================

My attempt
    ============================================================
    |  pseudopotential report: version  7.3.5 date  8-29-2006  |
    ------------------------------------------------------------
    |  antimony (f-loc)     PBE - GGA           exchange-corr  |
    |  z =  51.00  zv =   5.00  exfact =   5.00000             |
    |                            etot  = -33.12046             |
    |  index    orbital      occupation    energy              |
    |    1        500           2.00       -0.94               |
    |    2        510           3.00       -0.35               |
    |  keyps = 3     ifpcor = 1     rpcor =   1.44000          |
    |  rinner =      1.60     for L=    1                      |
    |  rinner =      1.60     for L=    2                      |
    |  rinner =      1.60     for L=    3                      |
    |    new generation scheme:                                |
    |    nbeta =  4     kkbeta =  647     rcloc =    2.0000    |
    |    ibeta      l    epsilon   rcut iptype                 |
    |       1      0      -0.94   2.00      2                  |
    |       2      0       0.50   2.00      2                  |
    |       3      1      -0.35   2.00      2                  |
    |       4      1       0.50   2.00      2                  |
    |  npf    = 8  ptryc =  10.000                             |
    |  lloc   = 2  eloc   =   0.450                            |
    |  ifqopt = 3  nqf    = 8  qtryc =  10.000                 |
    |  all electron calculation used koelling-harmon equation  |
    |         ************logarithmic mesh************         |
    ============================================================

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