Dear CP2K users
Recently I'm trying to run the cell optimization for a organic material (Tetraazapyrene). My goal is to optmize the cell parameters of this bulk system.
However during the test run there are few things that I could not explain, it's very likely that I missed something so if anyone could point them out would be very appreciated.
The test cases are:
Test_1: using the cif file, set pbc x y z both in &CELL and &POISSON, initial cell parameters are taken from cif file, no super cell
Test_2: using the same cif file as Test_1, set pbc x y z both in &CELL and &POISSON, initial cell parameters are taken from the same cif file as Test_1, 2*2*2 super cell, set charge constraint to 0
Reference: single TAPP molecule, geo_opt with KOALA at cc2 level
The problems are:
In Test_1: total energy of the converged run greatly dffered with respect to the reference run. They of course should not be identical but also should be close. Total energy of this run is: -340.2863 H.
In Test_2: Total energy difference increased, total charge is also wrong despite the constraint was applied. Total energy of this is: -2722.1877 H, total charge of this run is: 0 (for Mulliken) and 1.2 (for Hirshfeld)
In Reference: Total energy is: -1061.3367 H.
All the inp and out files are attached.