ACML error

Ahmad ahmad.... at gmail.com
Thu Sep 11 09:16:45 CEST 2008


Hello everyone,

I hope that everything goes well with you.

I want to calculate the Hyperfine parameters for Hydrogen atom. My
input file is as follow:

==================================================================
&FORCE_EVAL
  METHOD QS
  &DFT
    LSD
    BASIS_SET_FILE_NAME ALL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    MULTIPLICITY 2
    CHARGE 0
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &SCF
      MAX_SCF 250
      EPS_SCF 1.0E-7
      SCF_GUESS RESTART
      MIXING 0.025
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
       &HYPERFINE_COUPLING_TENSOR
       &END HYPERFINE_COUPLING_TENSOR
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC 13.5 13.5 13.5
      UNIT ANGSTROM
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME Snap.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
    &KIND H
      BASIS_SET DZVP-ALL-PADE-NEW
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PREFERRED_FFT_LIBRARY FFTSG
  PROJECT FrucMD_EPR
  RUN_TYPE WFN_OPT
  PRINT_LEVEL HIGH
&END GLOBAL
==============================================

At first, in section "GLOBAL", I set the value of  "PRINT_LEVEl" as
"LOW" and I could run the input file.
When I changed this value to "HIGH", there was an error message in
output file. This is the error:

**ACML error: on entry to DSYEVD parameter number 5 had an illegal
value

Could you please tell me how to solve this problem?

Your helps are greatly appreciated.

Sincerely yours,

Ahmad


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