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【讨论】优化时出现ZBRENT错误
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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？ |
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huangyc
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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) |
2楼2009-11-15 22:40:48
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我优化最后呈现如下： 40 F= -.40852330E+03 E0= -.40852330E+03 d E =0.904644E-02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 ZBRENT: fatal internal in brackting system-shutdown; contact gK immediately You have new mail in /var/spool/mail/root 这是什么意思啊， ZBRENT: fatal internal in brackting system-shutdown; contact gK immediately 这两个是说明有错误吗？ |
3楼2009-11-16 15:33:56