[CP2K-user] Error with "Cholesky decompose failed"

[Jiapeng Liu]

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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