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longchang
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2Â¥2009-05-06 14:41:42
huangyc
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wuchenwf(½ð±Ò+3,VIP+0):Ê®·Ö¸Ðл£¡ 5-7 22:40
wuchenwf(½ð±Ò+3,VIP+0):Ê®·Ö¸Ðл£¡ 5-7 22:40
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²ÎÕÕ 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) 2) set ADDGRID=.True. in INCAR (only for vasp releases 4.4.5 and newer) |
3Â¥2009-05-06 23:04:56
longchang
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4Â¥2009-05-07 09:37:30














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