[CP2K-user] bulk cell opt questions

[Jing Liu]

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.
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