ZBRENT&BRIONS problems: POTIM should be increased
(2010-07-13 19:25:38)
标签:
教育 |
分类: 科研小结 |
When i relaxed the structure of TiO2 using IBRION = 2 and
" ZBRENT: increasing intervall"
" ZBRENT: bracketing found"
" ZBRENT: interpolating"
" ZBRENT: can't locate minimum, use default step"
Then i googled the message and found the following helpful answer
(http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.1856) :
" ZBRENT is an algorithm search for a root of a function by Brent's method: Numerical recipies, Section 9.3
The problem in your case might be that the Conjugate Gradient algorithm (IBRION=2) is not suitable for very small corrections of the atomic positions if your system has almost reached equilibrium (please have a look at XDATCAR to check the size of the relaxation steps done before the ZBRENT warnings show up). Usually it is sufficient to converge a system up to maximum remaining forces of about 0.01eV/A (EDIFFG=-0.01).
please try one of the following:
1) choose a different algorithm for ionic optimization (IBRION=1:quasi-Newton Method)
2) set ADDGRID=.True. in INCAR (only for vasp releases 4.4.5 and newer) "
yes.it's right!
After I modifying as above, then another message appeared:
DAV:
DAV:
the related explanation and
the asterisks *** simply indicate that the number which has to be written (mean eig) does not fit into the format of the write statement, which is f5.2 in that case (i.e., just 2 digits before the comma).
Please note the "BRIONS problems: POTIM should be increased",
which indicates that your ionic relaxation might get stuck. -->
as the total energies are not converged yet, please follow that instruction and increase POTIM in your INCAR file (default=0.5)
or choose a different relaxation algorithm (IBRION)