Posted by Jellby on April 11, 2006 at 09:35:24:
Hello,
I've tried to run one of the problem-based tutorials with Molcas 6.4, the DFT optimization with fixed internal coordinates. I use this as input file:
=================================================
*DFT minimum energy optimization of the angle for H2O at fixed bond lengths
*File: DFT.minimum_optimization_restricted.H2O
*
>>> Set output file
>>> Set maxiter 100
>>> Do while
&SEWARD &END
Title
H2O minimum optimization
Basis set
O.ANO-S...2s1p.
O 0.000000 0.000000 0.000000 Angstrom
End of basis
Basis set
H.ANO-S...1s.
H1 0.758602 0.000000 0.504284 Angstrom
H2 0.758602 0.000000 -0.504284 Angstrom
End of basis
End of input
&SCF &END
Title
H2O restricted minimum
KSDFT
B3LYP
End of input
&ALASKA &END
End of input
&SLAPAF &END
Internal Coordinates
b1 = Bond O H1
b2 = Bond O H2
a1 = Angle H1 O H2
Vary
a1
Fix
b1
b2
End of Internal
End of input
>>> EndDo
=================================================
but the calculation is aborted and I get this in the .err file:
--- Start Module: slapaf at Tue Apr 11 09:33:30 CEST 2006
Input File: autoinput.slapaf.4 ---
fmt: read unexpected character
apparent state: internal I/O
last format: (F120.0)
lately reading sequential formatted internal IO
Command terminated by signal 6
real 0.04
user 0.03
sys 0.00
--- Stop Module: slapaf at Tue Apr 11 09:33:30 CEST 2006 /rc=98 ---
Other examples work fine, as it does if I use an empty slapaf input. I must be doing something wrong, but I can't see it.