Hi guys,
I have try to repeat a published method which was called ETS-NOCV analysis in ADF program (I run in PC not in HPC). When I try to generate Cub file for Avogadro to demonstrate density interaction between atoms, I can not find a way to generate cub file. Most of time, the job want die. Does anyone can give me some idea to solve this problem ?
thanks a lot
the follows are what I put in ADF job,
#! /bin/sh
# dependency: D:/ADF/test3/dnicedt10test11.Region_1 dnicedt10test11.Region_1.t21
# dependency: D:/ADF/test3/dnicedt10test11.Region_2 dnicedt10test11.Region_2.t21
"$ADFBIN/adf"
I do not know, the NOCV section seems fine. This is what I used and it seems it worked
cd $WRK
$ADFBIN/adf -n 2 $PBS_O_WORKDIR/frag1.out
UNITS
length Angstrom
angle Degree
END
ATOMS
Au 0.0000 0.000000 0.00000
END
SYMMETRY NOSYM
CHARGE 1
BASIS
type TZ2P
core Large
END
XC
GGA BP86
END
RELATIVISTIC Scalar ZORA
SAVE TAPE21
SCF
iterations 100
converge 1.0e-6
END
eor
cp TAPE21 TAPE21.AU
$ADFBIN/adf -n 2 $PBS_O_WORKDIR/frag2.out
UNITS
length Angstrom
angle Degree
END
ATOMS
C 0.00 0.00 1.898
O 0.00 0.00 3.029
END
SYMMETRY NOSYM
CHARGE 0
BASIS
type TZ2P
core Large
END
XC
GGA BP86
END
RELATIVISTIC Scalar ZORA
SAVE TAPE21 TAPE13
SCF
iterations 100
converge 1.0e-6
END
eor
cp TAPE21 TAPE21.C2H2
rm TAPE13
$ADFBIN/adf -n 2 $PBS_O_WORKDIR/tot.out
UNITS
length Angstrom
angle Degree
END
ATOMS
Au 0.000 0.000 0.000 f=f1
C 0.00 0.00 1.898 f=f2
O 0.00 0.00 3.029 f=f2
END
SYMMETRY NOSYM
CHARGE 1
BASIS
type TZ2P
core Large
END
XC
GGA BP86
END
RELATIVISTIC Scalar ZORA
SAVE TAPE21
SCF
iterations 100
converge 1.0e-6
END
Fragments
f1 TAPE21.AU
f2 TAPE21.C2H2
End
ETSNOCV enocv=0.0
PRINT etslowdin
eor
mv TAPE21 nocv.t21
$ADFBIN/densf
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