ZBRENT:accuracy reached

2020-02-28  本文已影响0人  光头披风侠
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http://muchong.com/t-1668486-1?tdsourcetag=s_pctim_aiomsg

我在用vasp优化时出现ZBRENT: interpolating和 ZBRENT: bisectioning两种错误
如果我继续优化下去能收敛吗,最后优化的结果可行吗?

可信,放心做吧

what does "ZBRENT" mean?
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)
  2. set ADDGRID=.True. in INCAR (only for vasp releases 4.4.5 and newer)
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