Search found 2 matches
- Tue Mar 05, 2013 4:46 am
- Forum: VTSTTools
- Topic: about the optimization
- Replies: 3
- Views: 8887
Re: about the optimization
I have got what leads to the results. The tag 'IOPT = 7' in the INCAR makes no sense to the calculation. The tag 'IOPT' didn't work in VASP. It must be some wrong with the compiling of VASP. Do you have any ideas on how to optimizie the compiling? Thank you!
- Fri Mar 01, 2013 2:36 pm
- Forum: VTSTTools
- Topic: about the optimization
- Replies: 3
- Views: 8887
about the optimization
Dear all,
I used IOPT = 7 (fire) to optimize the initial and final states of NEB. But after more than 300 steps, they didn't converge. The EDIFFG=-0.02, and I used RPBE+D. At the end of calculation, the stand out file is this:
RMM: 3 -0.497035870373E+03 0.29104E-10 0.00000E+00 5 0.678E-04 0.409E-09 ...
I used IOPT = 7 (fire) to optimize the initial and final states of NEB. But after more than 300 steps, they didn't converge. The EDIFFG=-0.02, and I used RPBE+D. At the end of calculation, the stand out file is this:
RMM: 3 -0.497035870373E+03 0.29104E-10 0.00000E+00 5 0.678E-04 0.409E-09 ...