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13.7 FOUROUT file

The first part of the FOUROUT file shows the parameters read from the PSCTR and PSEUDO file. Next progress for the calculation of the logarithmic derivatives of the AE-potential are shown. Important are the line:

 Non-local part US
 number of points used       NQNL =   100
 outmost radius              RMAX =     3.0000
 distance between Q-points   DELQNL=     .0950
 maximum Q-points written on file     (    3.80x    9.50)

 l           <w|V|w>     <w|V V|v>      Strength

  2        -.10385E+01    .51783E+01     -4.986187
  2        -.10736E+01    .50350E+01     -4.689804
  1         .20284E+00    .71058E-01       .350314
These lines give some information on the factorization of the PP, and on the strength of the non local projection operators. The values given in the Column "Strength" should not bee to large (especially large positive values might result in ghost states). Next the matrices tex2html_wrap_inline5245 , tex2html_wrap_inline5247 and tex2html_wrap_inline5249 as defined in Vanderbilds paper are written out (see [16, 10, 6]). The matrix tex2html_wrap_inline5245 should be very similar to the values following
     Q all-electron should be equal Q(I,J)
tex2html_wrap_inline5249 must be almost hermitian.

The section

 Depletion charge
is only of interest for perturbation theory.


 Unscreening of D
shows the effect of unscreening the non local part of the PP.


 Optimization of the real space projectors
gives very important information on the optimized real space projectors. First QCUT and QGAM is written out and converted to eV. Check these values once again. Next results for the optimization of each projector are written out.
   l    X(QCUT)  X(cont)   X(QGAM)  max X(q) W(q)/X(q) e(spline)
   2    41.262    41.208    -.026   46.785   .32E-03   .15E-05
   2    -6.651    -6.643     .005    6.966   .49E-03   .18E-05
   1      .768      .769    -.002    3.659   .73E-03   .12E-05
X(QCUT) is the value of the projection operator at QCUT, X(cont) the new value after the optimization (should be equal X(QCUT)), X(QGAM) is the value of the optimized projection operator at QGAM (should be close to 0). W(q)/X(q) is the approximate error of the real space optimized projection operator. This value should be smaller than tex2html_wrap_inline4661 , otherwise serious errors have to be expected.

Next information about the FFT of the local potential, the unscreening charge density (i.e. the atomic charge density) and the partial core charge density are printed. Very important are the lines

 estimated error in  ...    =   ...
Generally the error should be smaller than tex2html_wrap_inline4691 .

Mon Mar 29 10:38:29 MEST 1999