[CP2K-user] Error with "Cholesky decompose failed"
Jiapeng Liu
sunta... at gmail.com
Wed Oct 2 02:07:20 UTC 2019
Hi Travis,
Really thanks for your good suggestion. I will try this set of parameters
and let you know if there are some problems. Thanks.
Best,
Jiapeng
On Tuesday, October 1, 2019 at 10:50:17 PM UTC+8, Travis wrote:
>
> Hi,
>
> Metallic systems need Fermi-Dirac smearing to converge. Something like
> this is more fitting. Add in a section for GEO_OPT or CELL_OPT and add
> coordinates and a KIND section. The bits in bold are most pertinent to your
> case.
>
> &FORCE_EVAL
> METHOD QUICKSTEP
> STRESS_TENSOR ANALYTICAL
> &DFT
> UKS T
> CHARGE 0
> MULTIPLICITY 1
> BASIS_SET_FILE_NAME data/BASIS_MOLOPT
> POTENTIAL_FILE_NAME data/POTENTIAL
> &MGRID
> CUTOFF 800
> NGRIDS 5
> RELATIVE_CUTOFF 50
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> METHOD GPW
> * EXTRAPOLATION USE_GUESS *
> &END QS
> &SCF
> EPS_SCF 1e-06
> MAX_SCF 200
> SCF_GUESS RESTART
> *ADDED_MOS *
>
>
>
>
>
>
>
>
>
> *400 &SMEAR T METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE
> 3.0000000000000000E+02 &END SMEAR &MIXING T METHOD BROYDEN_MIXING
> ALPHA 4.0000000000000002E-01 NMIXING 5 NBUFFER 8 &END**
> MIXING*
> &END SCF
> &XC
> FUNCTIONAL_ROUTINE NEW
> DENSITY_CUTOFF 1.0e-12
> GRADIENT_CUTOFF 1.0e-12
> TAU_CUTOFF 1.0e-12
> &XC_FUNCTIONAL
> &PBE
> PARAMETRIZATION Orig
> &END PBE
> &END XC_FUNCTIONAL
> &XC_GRID
> USE_FINER_GRID T
> &END XC_GRID
> &END XC
> &POISSON
> POISSON_SOLVER PERIODIC
> PERIODIC XYZ
> &END POISSON
>
>
>
> * &KPOINTS SCHEME MONKHORST-PACK 4 4 4 FULL_GRID .TRUE. &END
> KPOINTS*
> &END DFT
> &SUBSYS
> &CELL
> ABC 6.7638 6.7638 6.7638
> ALPHA_BETA_GAMMA 90.000000 90.000000 90.000000
> PERIODIC XYZ
> MULTIPLE_UNIT_CELL 1 1 1
> &END CELL
> ...
> &END SUBSYS
> &END FORCE_EVAL
>
> Additionally, note that the Cholesky decomposition error is usually
> related to using too large a basis set or too diffuse a basis set for the
> problem. For a double-zeta flavor of basis set, the EPS_PGF_ORB fix is a
> reasonable approach to correct the issue. But for triple-zeta and
> quadruple-zeta (or higher) basis sets, it is usually better to select a
> smaller or less diffuse basis set. It is very common to use the MOLOPT-SR
> variants as they do well for solids and condensed phase simulations. The
> short-ranged (SR) variant is purpose built to be less diffuse, so it's more
> likely any overlap issues come from poor initial geometry, even with one of
> the triple-zeta SR basis sets. Setting NGRIDS 5 as above is useful for
> accelerating calculations with the MOLOPT basis sets.
>
> -T
>
> On Monday, September 30, 2019 at 1:38:35 PM UTC-3, Jiapeng Liu wrote:
>>
>> Dear CP2K users,
>>
>> I am just learning CP2K from the official website and trying to relax a
>> Li bcc structure where 16 atoms are included. I modified from the example
>> shown here
>> https://www.cp2k.org/exercises:2019_conexs_newcastle:ex3#part_1optimizing_geometry for
>> MgO. But I met some problems running my input file. The output says that
>> "Cholesky decompose failed: the matrix is not positive definite or
>> ill-conditioned". I am quite confused where is the error from. Can you guys
>> help me on this. Thanks for your kind help.
>>
>> I also attach my input file here, thank you very much.
>>
>> [image: WeChat Screenshot_20191001003731.png]
>>
>>
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