[Pw_forum] ld1.x testing mode

hichem bouderba hichem.bouderba at gmail.com
Mon Jun 15 13:20:52 CEST 2009


dear all,
 in INPUT_LD1.html about ecutmin,ecutmax,decut we have :
"
Parameters (Ry) used for test with a basis set of spherical
Bessel functions j_l(qr) . The hamiltonian at fixed scf
potential is diagonalized for various values of ecut:
ecutmin, ecutmin+decut, ecutmin+2*decut ... up to ecutmax.
This yields an indication of convergence with the
corresponding plane-wave cutoff in solids, and shows
in an unambiguous way if there are "ghost" states
"

how does ld1.x say "there is a ghost state somewhere" ?

when testing a PAW with ld1.x I have the following error:

"
     Cutoff (Ry) :   50.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -3.2666 Ry   -0.2491 Ry   -0.0148 Ry
     E(L=1) =        -1.8963 Ry   -0.0931 Ry    0.0105 Ry
     E(L=2) =        -0.0637 Ry    0.0203 Ry    0.0602 Ry

     Cutoff (Ry) :   55.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -3.2666 Ry   -0.2491 Ry   -0.0148 Ry
     E(L=1) =        -1.8963 Ry   -0.0931 Ry    0.0105 Ry
     E(L=2) =        -0.0637 Ry    0.0203 Ry    0.0601 Ry

     Cutoff (Ry) :   60.0
                           N = 1       N = 2       N = 3

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from rdiags : error #        73
     failed to converge (factorization)
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

"
what does it mean ?
thanks.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090615/11d6c36f/attachment-0001.htm 


More information about the Pw_forum mailing list