Hi Salome,
Two things come to my mind, first you should specify the charge and multiplicity of your system. Then, the cutoff and rel_cutoff might be too small.
Actually, there’s a third: why mixing MOLOPT and MOLOPT-SR? Just go with the latter, they usually work fine.
Regards,
Pierre
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&MGRID
CUTOFF 400
REL_CUTOFF 60
NGRIDS 5
&END MGRID
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 25.1 1.97116897 -352.7972578538 -3.53E+02
2 P_Mix/Diag. 0.40E+00 22.1 1.15920278 -353.8713026582 -1.07E+00
3 P_Mix/Diag. 0.40E+00 22.5 0.70468277 -354.5020638040 -6.31E-01
4 P_Mix/Diag. 0.40E+00 22.5 1.81519648 -354.7042785765 -2.02E-01
5 P_Mix/Diag. 0.40E+00 22.6 1.40667909 -353.4830224789 1.22E+00
6 P_Mix/Diag. 0.40E+00 22.6 1.61367789 -352.6169777702 8.66E-01
7 P_Mix/Diag. 0.40E+00 22.8 9.77791081 -349.7222190083 2.89E+00
8 P_Mix/Diag. 0.40E+00 22.7 3.04606642 -338.8207963019 1.09E+01
9 P_Mix/Diag. 0.40E+00 22.9 10.99358257 -288.8580020934 5.00E+01
10 P_Mix/Diag. 0.40E+00 22.9 5.98455238 -271.1871548265 1.77E+01
...
And after this remains between 4 and 5 for a long time.To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b43fc558-0c90-4f56-b932-3e9f71f880f1n%40googlegroups.com.