<div dir="ltr">Hi Everyone, I'm having a problem with several structures I am looking at which GEO_OPT successfully, but fail almost immediately when I modify the .restart files for a CELL_OPT run. The problem occurs also occurs when I recreate the CELL_OPT input file from scratch. The problem occurs with a cp2k 4.1 version installed as a debian package, and for cp2k 4.1 and 5.0 (trunk) versions I compiled this weekend with no regtest errors apart from two minor energy discrepancies at the E-12 precision level in both versions. Please see attached for a zip file for two structures where the 1GEO_OPT directories contains the input and put of the geometry run, while the 2CELL_OPT directories contain the input (starting from the GEO_OPT restart file) and output of the CELL_OPT run. ####################################### The error looks as follows: ####################################### For the CBMZPN16 structure at optimization step 1: ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 8.5 0.00016276 -1027.6184205332 -1.03E+03 2 OT DIIS 0.15E+00 13.8 0.00005874 -1027.6204951253 -2.07E-03 3 OT DIIS 0.15E+00 13.7 0.00002844 -1027.6207762772 -2.81E-04 4 OT DIIS 0.15E+00 13.8 0.00001684 -1027.6208072065 -3.09E-05 5 OT DIIS 0.15E+00 13.9 0.00000333 -1027.6208151200 -7.91E-06 6 OT DIIS 0.15E+00 13.8 0.00000144 -1027.6208154844 -3.64E-07 7 OT DIIS 0.15E+00 13.8 0.00000041 -1027.6208155528 -6.85E-08 *** SCF run converged in 7 steps *** For the CBMZPN16 structure at optimization step 69: ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 8.9 0.00519175 4150284.2584174965 4.15E+06 2 OT DIIS 0.15E+00 14.2 0.00323145 4150282.5769866798 -1.68E+00 3 OT DIIS 0.15E+00 14.3 0.00287989 4150282.5971149658 2.01E-02 4 OT DIIS 0.15E+00 14.3 0.00109589 4150282.3514816891 -2.46E-01 5 OT DIIS 0.15E+00 14.3 0.00060207 4150282.3092384278 -4.22E-02 6 OT DIIS 0.15E+00 14.3 0.00032125 4150282.2993985782 -9.84E-03 7 OT DIIS 0.15E+00 14.3 0.00020179 4150282.2963638688 -3.03E-03 8 OT DIIS 0.15E+00 14.3 0.00007977 4150282.2952897698 -1.07E-03 9 OT DIIS 0.15E+00 14.2 0.00003647 4150282.2947119516 -5.78E-04 ####################################### In most of the structures I'm looking at the problem occurs within 10 cell optimization steps (I have 8 different examples of this problem - two attached). There are no problems when geometry optimizing in all cases. Also, I have successfully optimized many other structure in the past using these settings and I retested one of them successfully yesterday. Any advice will be much appreciated. Apologies if something like this has been posted before but I really searched for examples. Kind regards, Manuel </div>