[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.
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