I have calculate the transition state between two stable ones with dimer method. But the resulted transition state haves two imaginary frequencies. I have recalculated the transition state with a more precise parameter (EDIFFG = -0.01), but the imaginary frequency is not changed.
So, what could I ...
Search found 5 matches
- Thu Dec 04, 2008 11:14 am
- Forum: VTSTTools
- Topic: Two imaginary frequencies are found after dimer calculation
- Replies: 1
- Views: 9340
- Sun Feb 17, 2008 2:39 pm
- Forum: VTSTTools
- Topic: dimer method can not start.
- Replies: 8
- Views: 23455
Re: dimer method can not start.
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.
But this tag is not used in the makefile supplied by the vasp group.
- Fri Feb 15, 2008 6:39 am
- Forum: VTSTTools
- Topic: dimer method can not start.
- Replies: 8
- Views: 23455
Re: dimer method can not start.
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 ...
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 ...
- Wed Jan 30, 2008 7:21 am
- Forum: VTSTTools
- Topic: dimer method can not start.
- Replies: 8
- Views: 23455
Re: dimer method can not start.
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 ...
and terminated in the same way.
==========poscar=============
Ir H
3.843478532500000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0 ...
- Tue Jan 29, 2008 1:44 pm
- Forum: VTSTTools
- Topic: dimer method can not start.
- Replies: 8
- Views: 23455
dimer method can not start.
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.
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.