ACML error
Ahmad
ahmad.... at gmail.com
Thu Sep 11 07:16:45 UTC 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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