UT theoretical chemistry code forum

Hi,
I want seach transition state with dimer method. The programe terminated in an information "The IMAGES tag should not be set for this implementation of the dimer method.", although the tag "IMAGES" are not in INCAR file.

could anybody give me some advices?

Thanks in advance.

Strange, can we see your INCAR file?

I have tried the example " H diffusion in a frozen Ir lattice" from http://theory.cm.utexas.edu/vtsttools/dimer/
and terminated in the same way.

==========poscar=============
Ir H
3.843478532500000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
4 1
Selective dynamics
Direct
0.1250000000000000 0.1250000000000000 0.1250000000000000 F F F
0.1250093732110970 0.6347365307867811 0.6347392986421539 T T T
0.6347376589415220 0.1250078773319520 0.6347403096457270 T T T
0.6347392554251640 0.6347384798094000 0.1250106783242760 T T T
0.4798574857686970 0.4798522934338900 0.4798533865005060 T T T
=============================
==========incar==============
SYSTEM = Typical Dimer Run
IBRION=3
POTIM=0.0
ISYM=0
NSW=600
EDIFF=1E-7
EDIFFG=-0.001
PREC=Norm
LREAL=.FALSE.
LWAVE=.FALSE.
LCHARG=.FALSE.

# DIMER PARAMETERS
ICHAIN=2
DdR=0.005
DRotMax=4
DFNMin=0.01
DFNMax=1.0

# OPTIMIZER PARAMETERS
IOPT=2
=============================
==========kpoints============
Automatic Mesh
0
Monkhorst-Pack
2 2 2
0. 0. 0.
=============================
running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.4.6.21 23Feb03 complex
POSCAR found : 2 types and 5 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
The IMAGES tag should not be set for this implementation of the dimer method.
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP

I'm still not sure what's going wrong. Can you run a standard parallel vasp calculation, or a regular NEB run?

You could try updating to the latest vasp.4.6.31 08Feb07, but I don't have any reason to believe that this will change anything.

Are there any clues in the OUTCAR? Do you see a line with VTST in it?

Well, I'm at a bit of a loss. For some reason the MPI_CHAIN directive is getting set. Is this defined in your Makefile by any chance?

Thanks for your advices, sir
I remove the "-DMPI_CHAIN" from makefile and recompile the code. It does work. The calculation can normally run. But the DIMCAR is not same as result from http://theory.cm.utexas.edu/vtsttools/dimer/ . Is the result right?

[zhoub@nsi dimrun]$ cat DIMCAR
Step Force Torque Energy Curvature Angle
1 3.26071 1.43918 -38.08043 -3.68085 7.47173
1 3.26071 0.36357 -38.08043 -3.92748 0.36588
2 0.65117 0.35142 -38.17788 -2.88998 2.09178
3 0.19376 0.27237 -38.19476 -2.84349 0.35374
4 0.22938 0.20858 -38.19339 -2.83961 0.24487
5 0.05342 0.64094 -38.19126 -3.08694 0.72768
6 0.02425 0.19128 -38.19128 -3.06311 0.46531
7 0.01777 0.34235 -38.19130 -3.10791 0.38655
8 0.00472 0.11193 -38.19130 -3.06178 0.16997
9 0.00199 0.16304 -38.19130 -3.03512 0.24693
10 0.00053 --- -38.19130 --- ---
[zhoub@nsi dimrun_complete]$ cat DIMCAR
Step Force Torque Energy Curvature Angle
1 3.26055 1.42551 -38.08043 -3.67928 7.32459
1 3.26055 0.47200 -38.08043 -3.89665 0.48560
2 0.65134 0.32662 -38.17792 -2.88463 1.05846
3 0.18678 0.22588 -38.19421 -2.88144 0.23646
4 0.20597 0.11406 -38.19315 -2.82977 0.14029
5 0.02071 0.58961 -38.19131 -3.08022 0.61217
6 0.01329 0.06599 -38.19131 -3.05717 0.14982
7 0.00990 0.11718 -38.19130 -3.07347 0.26844
8 0.00208 0.11183 -38.19130 -3.04074 0.14479

Good to hear that this was solved. That run looks just fine.

Do you know why MPI_CHAIN was set in the makefile? Was this in one of the makefiles supplied by the vasp group?

The vasp user guide says MPI_CHAIN "supports the nudged elastic band method".
But this tag is not used in the makefile supplied by the vasp group.

We ran into this problem with version 3.1 and the solution was
to move the (nonstandard) indented "#if defined(MPI_CHAIN)"
in dimer.F (line 79) to the left to start with the line (same
for the #endif). The indented preprocessor statement was ignored
by the preprocessor.

so is this issue resolved?