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ÎÒÔÚÓÃvaspÓÅ»¯Ê±³öÏÖZBRENT: interpolatingºÍ ZBRENT: bisectioningÁ½ÖÖ´íÎó
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qasd(½ð±Ò+2,VIP+0):xiexie 11-16 21:38
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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)
2Â¥2009-11-15 22:40:48
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xiaomizz22

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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

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ZBRENT: fatal internal in brackting
system-shutdown; contact gK immediately

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3Â¥2009-11-16 15:33:56
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