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

[Travis]

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


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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