how to convergence with transition metals

[ntuxi]

Hi ,
I have problems when study a Cd atom on Graphene surface, it's never convergenced

ETOT 1 -178.17821346940 -1.782E+02 3.305E-02 2.936E+03 9.338E-02 9.338E-02
ETOT 2 -178.78712582689 -6.089E-01 1.171E-02 1.501E+03 2.198E-01 1.566E-01
ETOT 3 -178.77660150119 1.052E-02 6.730E-03 8.969E+02 2.119E-01 1.087E-01
ETOT 4 -178.89517926732 -1.186E-01 4.287E-03 6.054E+02 1.410E-01 3.237E-02
ETOT 5 -178.90217225860 -6.993E-03 2.346E-03 9.261E+02 8.311E-02 7.260E-02
ETOT 6 -178.91372882093 -1.156E-02 1.937E-03 2.103E+02 1.072E-01 6.073E-02
ETOT 7 -178.88285815074 3.087E-02 1.525E-03 7.393E+02 1.016E-01 4.087E-02
ETOT 8 -178.92226241262 -3.940E-02 9.882E-04 5.170E+02 7.686E-02 6.156E-02
ETOT 9 -178.90034513169 2.192E-02 7.953E-04 2.628E+02 9.842E-02 6.257E-02
ETOT 10 -178.89906861922 1.277E-03 1.197E-03 6.678E+02 8.879E-02 2.818E-02
ETOT 11 -178.91857012325 -1.950E-02 5.086E-04 4.962E+02 9.265E-02 6.447E-02
ETOT 12 -178.89415825752 2.441E-02 8.864E-04 3.479E+02 9.226E-02 5.897E-02
ETOT 13 -178.88856384689 5.594E-03 1.183E-03 8.251E+02 8.234E-02 3.757E-02
ETOT 14 -178.92666217802 -3.810E-02 6.281E-04 3.145E+02 9.759E-02 6.002E-02
ETOT 15 -178.86953488317 5.713E-02 1.232E-03 5.058E+02 1.003E-01 6.343E-02
ETOT 16 -178.90323007875 -3.370E-02 1.010E-03 7.005E+02 7.559E-02 4.273E-02
ETOT 17 -178.92147257379 -1.824E-02 4.947E-04 3.411E+02 1.071E-01 6.440E-02
ETOT 18 -178.87539672966 4.608E-02 1.207E-03 5.311E+02 9.802E-02 5.724E-02
ETOT 19 -178.89652975917 -2.113E-02 9.326E-04 7.942E+02 6.766E-02 4.773E-02
ETOT 20 -178.92726403898 -3.073E-02 3.505E-04 2.319E+02 1.066E-01 5.886E-02
ETOT 21 -178.85360436466 7.366E-02 1.458E-03 6.864E+02 1.028E-01 6.057E-02
ETOT 22 -178.90868679219 -5.508E-02 8.427E-04 6.608E+02 6.408E-02 4.792E-02
ETOT 23 -178.92308050869 -1.439E-02 3.675E-04 2.683E+02 1.106E-01 6.273E-02
ETOT 24 -178.87267982795 5.040E-02 1.300E-03 6.039E+02 9.773E-02 5.321E-02
ETOT 25 -178.90297304288 -3.029E-02 7.500E-04 7.363E+02 5.677E-02 5.077E-02
ETOT 26 -178.92885210607 -2.588E-02 3.591E-04 1.876E+02 1.068E-01 5.603E-02
ETOT 27 -178.85412981817 7.472E-02 1.474E-03 7.365E+02 1.004E-01 5.651E-02
ETOT 28 -178.91421368063 -6.008E-02 7.038E-04 6.002E+02 5.535E-02 4.867E-02
ETOT 29 -178.92551432573 -1.130E-02 3.682E-04 2.254E+02 1.085E-01 5.979E-02

any suggestion?

Thanks!!

X

[blackburn]

Hi,

Have you tried setting nline to 5 or 6? This often solves convergence problem.

Simon Blackburn

[mverstra]

You should also try iprcel 45, which will precondition better in your highly anisotropic case.

Matthieu