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rainxin2008新虫 (小有名气)
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[求助]
结构优化完结果老出现ZBRENT: fatal error in bracketing
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我用VASP优化完，查看结果时老出现 ZBRENT: fatal error in bracketing。please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue。刚开始INCAR中的EDIFF=1e-4，不收敛，后来改成1e-5，结果还是出现上面那句话。谁能帮我分析下原因。 INCAR文件如下： SYSTEM = Azoc MD PREC = Medium EDIFF = 1e-5 EDIFFG = -3e-2 IALGO = 48 NPAR = 4 LPLANE = .TRUE. ENCUT = 400 NELMIN = 3 LREAL = On ROPT = 1E-3 1E-3 1E-3 1E-3 ISYM = 0 NWRITE = 1 SPIN POLARIZATION SPECIFICATION ISPIN = 1 IONIC RELAXATION NSW = 200 NBLOCK = 1 IBRION = 2 ISIF = 0 POTIM = 0.4 LWAVE = .F. LCHARG = .F. ELECTRON OCCUPATION ISMEAR = 2 DOS Stuff SIGMA = 0.1 check T*S to make sure KPOINTS：3x3x1 POTCAR和POSCAR应该没问题的 |
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rainxin2008
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你好，我把IBRION改为1算的结果如下： 195 F= -.17800925E+03 E0= -.17800569E+03 d E =-.497371E-02 BRION: g(F)= 0.255E-01 g(S)= 0.000E+00 retain N= 4 mean eig= 1.98 eig: 7.417 0.028 0.240 0.240 bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.178021946329E+03 -0.12684E-01 -0.37661E+00 3273 0.301E+00 0.898E-02 RMM: 2 -0.178025353881E+03 -0.34076E-02 -0.38320E-02 3261 0.298E-01 0.686E-02 RMM: 3 -0.178025396033E+03 -0.42152E-04 -0.13120E-03 3267 0.684E-02 0.635E-02 RMM: 4 -0.178025320041E+03 0.75992E-04 -0.10529E-04 1793 0.188E-02 196 F= -.17802532E+03 E0= -.17802177E+03 d E =-.160742E-01 BRION: g(F)= 0.644E+00 g(S)= 0.000E+00 retain N= 5 mean eig= 1.59 eig: 7.444 0.235 0.235 0.022 0.022 bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.178025456026E+03 -0.59993E-04 -0.41268E-03 3225 0.988E-02 0.842E-03 RMM: 2 -0.178025458590E+03 -0.25644E-05 -0.44000E-05 1737 0.115E-02 0.621E-03 RMM: 3 -0.178025457360E+03 0.12308E-05 -0.97267E-06 1648 0.719E-03 197 F= -.17802546E+03 E0= -.17802193E+03 d E =-.137319E-03 BRION: g(F)= 0.143E-01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00 eig: 0.005 bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.178034835671E+03 -0.93771E-02 -0.36337E+00 3274 0.296E+00 0.937E-02 RMM: 2 -0.178038051320E+03 -0.32156E-02 -0.37021E-02 3262 0.293E-01 0.694E-02 RMM: 3 -0.178038089780E+03 -0.38460E-04 -0.12707E-03 3270 0.666E-02 0.629E-02 RMM: 4 -0.178038012742E+03 0.77038E-04 -0.10441E-04 1793 0.188E-02 198 F= -.17803801E+03 E0= -.17803453E+03 d E =-.125554E-01 BRION: g(F)= 0.175E+00 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01 eig: 0.005 0.019 bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.178038061183E+03 0.28597E-04 -0.51879E-02 3264 0.343E-01 0.137E-02 RMM: 2 -0.178038107135E+03 -0.45953E-04 -0.49736E-04 2332 0.336E-02 0.854E-03 RMM: 3 -0.178038108580E+03 -0.14447E-05 -0.34037E-05 1706 0.123E-02 199 F= -.17803811E+03 E0= -.17803467E+03 d E =-.958382E-04 BRION: g(F)= 0.746E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.03 eig: 0.032 bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.178043166425E+03 -0.50593E-02 -0.17555E+00 3274 0.208E+00 0.772E-02 RMM: 2 -0.178044778060E+03 -0.16116E-02 -0.17710E-02 3262 0.204E-01 0.560E-02 RMM: 3 -0.178044782047E+03 -0.39871E-05 -0.59850E-04 2607 0.463E-02 200 F= -.17804478E+03 E0= -.17804144E+03 d E =-.667347E-02 BRION: g(F)= 0.937E+00 g(S)= 0.000E+00 retain N= 2 mean eig= 0.02 eig: 0.032 0.004 start time Mon Aug 13 14:54:12 CST 2012 end time Tue Aug 14 01:51:52 CST 2012 。。。。。。。。。。。。。。。。 是不是说还没有算完？算到200步就结束了，我的NSW设的是200. 还是就是我的是结构优化，IBRION设为1和2算的结果对我的结构有影响没？是不是为 |
24楼2012-08-14 09:15:21
rainxin2008
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还有，我的POSCAR也贴下来 CIF file 1.0 9.9898004532 0.0000000000 0.0000000000 4.9949002266 8.6514209712 0.0000000000 0.0000000000 0.0000000000 22.0638008118 Au C H S 48 1 4 1 Direct 0 0 0.028689999 F F F 0.166669995 0.166669995 0.028689999 F F F 0.333330005 0.333330005 0.028689999 F F F 0.5 0 0.028689999 F F F 0.666670024 0.166669995 0.028689999 F F F 0.833329976 0.333330005 0.028689999 F F F 0 0.5 0.028689999 F F F 0.166669995 0.666670024 0.028689999 F F F 0.333330005 0.833329976 0.028689999 F F F 0.5 0.5 0.028689999 F F F 0.666670024 0.666670024 0.028689999 F F F 0.833329976 0.833329976 0.028689999 F F F 0.166669995 0 0.135409996 T T T 0.333330005 0.166669995 0.135409996 T T T 0 0.333330005 0.135409996 T T T 0.666670024 0 0.135409996 T T T 0.833329976 0.166669995 0.135409996 T T T 0.5 0.333330005 0.135409996 T T T 0.166669995 0.5 0.135409996 T T T 0.333330005 0.666670024 0.135409996 T T T 0 0.833329976 0.135409996 T T T 0.666670024 0.5 0.135409996 T T T 0.833329976 0.666670024 0.135409996 T T T 0.5 0.833329976 0.135409996 T T T 0.333330005 0 0.242119998 T T T 0 0.166669995 0.242119998 T T T 0.166669995 0.333330005 0.242119998 T T T 0.833329976 0 0.242119998 T T T 0.5 0.166669995 0.242119998 T T T 0.666670024 0.333330005 0.242119998 T T T 0.333330005 0.5 0.242119998 T T T 0 0.666670024 0.242119998 T T T 0.166669995 0.833329976 0.242119998 T T T 0.833329976 0.5 0.242119998 T T T 0.5 0.666670024 0.242119998 T T T 0.666670024 0.833329976 0.242119998 T T T 0 0 0.348839998 T T T 0.166669995 0.166669995 0.348839998 T T T 0.333330005 0.333330005 0.348839998 T T T 0.5 0 0.348839998 T T T 0.666670024 0.166669995 0.348839998 T T T 0.833329976 0.333330005 0.348839998 T T T 0 0.5 0.348839998 T T T 0.166669995 0.666670024 0.348839998 T T T 0.333330005 0.833329976 0.348839998 T T T 0.5 0.5 0.348839998 T T T 0.666670024 0.666670024 0.348839998 T T T 0.833329976 0.833329976 0.348839998 T T T 0.303519994 0.59246999 0.494740009 T T T 0.220149994 0.659539998 0.456409991 T T T 0.550610006 0.570360005 0.509270012 T T T 0.277330011 0.500820041 0.512490034 T T T 0.289310008 0.675300002 0.532989979 T T T 0.5 0.5 0.466679999 T T T |
2楼2012-08-10 21:13:20
rainxin2008
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3楼2012-08-11 08:23:17
babaleo
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4楼2012-08-11 09:34:01
