[CP2K-user] [CP2K:18049] Thoughts on the instability of HSE06+ADMM
Matt Watkins
mattwatkinsuk at gmail.com
Thu Nov 17 09:37:48 UTC 2022
I will have a look at the HSE error message - indeed, I suspect it just
checks whether a truncated potential is used then complains ...
JGH may have comment on the BASIS_ADMM_UZH sets. They are definitely more
diffuse and probably 'more accurate' but I am not sure if they are
practical for routine condensed phase DFT calculations.
Matt
On Wednesday, 16 November 2022 at 17:24:47 UTC nwi... at berkeley.edu wrote:
> Hi Matt. It looks like the reason yours converged and mine didn't is the
> auxiliary basis. I was running comparing the admm-{dz, dzp, tzp} basis sets
> from the new BASIS_ADMM_UZH file. For that case I was eventually able to
> get dz quality converged only if I removed the initial density screening,
> while the others diverged like I said. These basis sets, however, seem to
> have a worse condition number and more diffuse functions than the FIT type.
> Using fit9 and cfit10 like you did, 360Gb of integrals are reduced to 120Gb
> of integrals, and the convergence is good again. I'll have to be a little
> more careful with which auxiliary basis I choose, I suppose.
>
> HSE always complains about the box being too small. I think its a bug? So
> long as the minimum distance between images is 10A it should be fine since
> the decay length is 5A.
> On Wednesday, November 16, 2022 at 2:29:13 AM UTC-8 mattwa... at gmail.com
> wrote:
>
>> Hi,
>> seemed to work OK for me running a 3x3x3 of the conventional cell. See
>> attached starting from PBE guess.
>> Still HSE complains about box being too small ... but convergence is
>> smooth.
>> Matt
>> On Tuesday, 15 November 2022 at 17:44:24 UTC nwi... at berkeley.edu wrote:
>>
>>> 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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