[CP2K-user] [CP2K:18037] Thoughts on the instability of HSE06+ADMM

[Nicholas Winner]

I was not able to get convergence using algo strict. In fact, I always 
thought that IRAC was a little more flexible for optimization than strict 
orthogonality. Maybe I'm wrong.

CG including 3PNT (where I turned off rotation) also does not work.
On Friday, November 11, 2022 at 12:52:55 AM UTC-8 Matthias Krack wrote:

> Did you try already OT MINIMIZER CG (and possibly no ALGORITHM IRAC but 
> the default STRICT)?
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nicholas Winner <nwi... at berkeley.edu>
> *Date: *Thursday, 10 November 2022 at 18:54
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18011] Thoughts on the instability of HSE06+ADMM
>
> I'm running GaAs calculation using HSE06 and ADMM basis sets, and running 
> into some issues. 
>
>  
>
> I'm trying to initialize with a non hybrid calculation and use 
> SCREEN_ON_INITIAL_P. This is because at 128 atoms (minimum size required 
> for the HSE06 pot.), the memory requirements get to be pretty large even 
> compared to other systems.
>
>  
>
> Problem is that while initializing with PBE may sometimes lead to a 
> tighter screening threshold, initializing with PBE in this case invariable 
> leads to a destabilized SCF, with no trend to convergence. I thought that, 
> since PBE leads to very low band gap, it might be too poor of an initial 
> guess. So I tried initializing it with (a) r2scan, (b) LDA+OPTX, and (c) 
> LDA+TB09. These each give better estimates of the band gap and so I would 
> expect them to provide better initial density matrices, but all of them 
> failed to create a stable calculation. 
>
>  
>
> Are there any guesses for what could be done and why this is happening? 
> Does GaAs require no initial guess? That would require some pretty large 
> memory nodes, but is theoretically doable I guess.
>
>  
>
> Calculation details:
>
>  
>
> &QS
>
>                         METHOD GPW
>
>                         EPS_DEFAULT 1e-12
>
>                         EXTRAPOLATION ASPC 
>
>                         EPS_PGF_ORB 1e-16 
>
>                 &END QS
>
>  
>
>                 ! Parameters needed to perform an SCF run.
>
>                 &SCF
>
>                         MAX_SCF 20 ! Max number of steps for an inner SCF 
> loop
>
>                         EPS_SCF 1e-06 ! Convergence threshold for SCF
>
>                         SCF_GUESS RESTART ! How to initialize the density 
> matrix
>
>                         MAX_ITER_LUMO 400 ! Iterations for solving for 
> unoccupied levels when running OT
>
>  
>
>                         &OT
>
>                                 MINIMIZER diis
>
>                                 PRECONDITIONER FULL_SINGLE_INVERSE
>
>                                 ENERGY_GAP -1
>
>                                 ALGORITHM IRAC
>
>                                 LINESEARCH 2PNT
>
>                                 ROTATION True
>
>                                 OCCUPATION_PRECONDITIONER False
>
>                         &END OT
>
>                         &OUTER_SCF
>
>                                 MAX_SCF 20
>
>                                 EPS_SCF 1e-06
>
>                         &END OUTER_SCF
>
>                 &END SCF
>
>                 &MGRID
>
>                         CUTOFF 350.0 
>
>                         REL_CUTOFF 50 
>
>                         NGRIDS 5 
>
>                         PROGRESSION_FACTOR 3
>
> &XC
>
>                         &XC_FUNCTIONAL
>
>                                 &PBE
>
>                                         PARAMETRIZATION ORIG
>
>                                         SCALE_C 1
>
>                                         SCALE_X 0
>
>                                 &END PBE
>
>                                 &XWPBE
>
>                                         omega .11
>
>                                         scale_x -.25
>
>                                         scale_x0 1
>
>  
>
>                                 &end
>
>                         &END XC_FUNCTIONAL
>
>                         &HF
>
>                                 FRACTION 0.25
>
>                                 &SCREENING
>
>                                         EPS_SCHWARZ 1e-07
>
>                                         EPS_SCHWARZ_FORCES 1e-07
>
>                                         SCREEN_ON_INITIAL_P T
>
>                                         SCREEN_P_FORCES False
>
>                                 &END SCREENING
>
>                                 &INTERACTION_POTENTIAL
>
>                                         CUTOFF_RADIUS 6.63
>
>                                         T_C_G_DATA t_c_g.dat
>
>                                         omega .11
>
>                                         POTENTIAL_TYPE shortrange
>
>                                 &END INTERACTION_POTENTIAL
>
>                                 &LOAD_BALANCE
>
>                                         RANDOMIZE True
>
>                                 &END LOAD_BALANCE
>
>                                 &MEMORY
>
>                                         EPS_STORAGE_SCALING 0.1
>
>                                         MAX_MEMORY 2000
>
>                                 &END MEMORY
>
>                         &END HF
>
>                 &END XC
>
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