Cholesky Decomposition error for supercell calculation

Sadat Nazrul sadat... at gmail.com
Thu Jun 18 07:57:48 UTC 2015


I am currently trying to perform a static DFT calculation for a 84 atom 
system using PADE for Potential and Basis Set. I keep getting a Cholesky 
Decomposition error and I cannot find the source of the problem. Here is 
what part of my input file (excluding CELL, COORD and KIND) looks like:


&GLOBAL
  PROJECT TEST
  RUN_TYPE GEO_OPT
  PRINT_LEVEL low
&END GLOBAL
&MOTION
  &GEO_OPT
    OPTIMIZER BFGS
    MAX_ITER  2
    MAX_DR    0.001
    RMS_DR    0.0005
    MAX_FORCE 0.00015
    RMS_FORCE 0.0001
  &END GEO_OPT
  &PRINT
    &STRESS
    &END STRESS
    &STRUCTURE_DATA
      DISTANCE 1 5
    &END STRUCTURE_DATA
  &END PRINT
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR analytical
  &DFT
    BASIS_SET_FILE_NAME  BASIS_SET
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
    &MGRID
      CUTOFF 200
    &END MGRID
    &PRINT
      &DFT_CONTROL_PARAMETERS
      &END DFT_CONTROL_PARAMETERS
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-8
      EXTRAPOLATION use_prev_p
      MAP_CONSISTENT
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 30
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &STRESS_TENSOR
      NDIGITS 6
    &END STRESS_TENSOR
  &END PRINT
  &SUBSYS
...........



Thank you very much in advance!

Cordially,
Sadat
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