[CP2K-user] SCF Convergence stuck with ADMM HF?

[Nicholas Winner]

Hello all,

I have tried to perform static PBE0 calculation of diamond using the ADMM. 
I have done many of this type of calculation before, but not for this 
system. I have an issue where the reported "convergence" in the SCF loop is 
unchanged for many steps. I initially tried using the DIIS minimizer and OT 
method, but switched to 2PNT CG search to try to improve convergence. This 
helped a tiny amount (convergence got lower, but still stuck). 

I'm unclear as to what the problem is. I have attached my input and output 
files. Note I stopped this calculation prematurely.

Drawing your attention to the first inner SCF loop of the output file, I 
can see that SCF step 19-50 all report the same convergence of (0.00000035) 
with no change. What's more, the "total energy" in that loop is listed as -3903.4843979582 
for all steps after 31. So it seems that the energy is extremely well 
converged... better than the EPS_SCF 1e-7 that I listed in the input file.

I'd like to know if there's any reason why this would be having such a hard 
time converging; diamond is a large band gap material and should have very 
good convergence with OT, especially with CG. Also, am I misunderstanding 
hte numbers reported by the SCF steps? It seems to me the total energy is 
very well converged to within 1e-9 the end of the first SCF loop, but 
convergence is listed as .00000035.

Any help would be appreciated.

Best,
Nick
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