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 .350314These 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 , and as defined in Vanderbilds paper are written out (see [18,12,8]). The matrix should be very similar to the values following
Q all-electron should be equal Q(I,J)must be almost hermitian.
Depletion chargeis only of interest for perturbation theory.
Unscreening of Dshows the effect of unscreening the non local part of the PP.
Optimization of the real space projectorsgives 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-05X(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 , 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 .