NEB convergence problem
Posted: Thu Jul 03, 2008 5:33 am
I'm doing a simple transition state calculation and in my output file I get the below error. I went to look this up in the VASP manual, however, it indicated that there should be a variable 'trialstep' by which I should multiply my POTIM to get proper results. When searching through both the standard output file and OUTCAR I found no such variable. What do I do? What should I change my POTIM to? What caused this problem?
N E dE d eps ncg rms rms(c)
RMM: 1 -0.170723749625E+03 -0.17072E+03 -0.33973E-03 4609 0.122E-01 0.158E-02
RMM: 2 -0.170723841954E+03 -0.92329E-04 -0.11064E-04 2917 0.186E-02
20 F= -.68218749E+03 E0= -.68218117E+03 d E =-.492797E-02
BRION: g(F)= 0.119E-02 g(S)= 0.000E+00
BRIONS problems: POTIM should be increased
retain N= 1 mean eig= 9.29
eig: 9.290
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.170723884281E+03 -0.17072E+03 -0.57046E-04 4312 0.537E-02 0.734E-03
RMM: 2 -0.170723896102E+03 -0.11821E-04 -0.23401E-05 2196 0.943E-03
21 F= -.68219020E+03 E0= -.68218385E+03 d E =-.270717E-02
BRION: g(F)= 0.112E-02 g(S)= 0.000E+00
BRIONS problems: POTIM should be increased
retain N= 1 mean eig= 8.50
eig: 8.503
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.170723749625E+03 -0.17072E+03 -0.33973E-03 4609 0.122E-01 0.158E-02
RMM: 2 -0.170723841954E+03 -0.92329E-04 -0.11064E-04 2917 0.186E-02
20 F= -.68218749E+03 E0= -.68218117E+03 d E =-.492797E-02
BRION: g(F)= 0.119E-02 g(S)= 0.000E+00
BRIONS problems: POTIM should be increased
retain N= 1 mean eig= 9.29
eig: 9.290
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.170723884281E+03 -0.17072E+03 -0.57046E-04 4312 0.537E-02 0.734E-03
RMM: 2 -0.170723896102E+03 -0.11821E-04 -0.23401E-05 2196 0.943E-03
21 F= -.68219020E+03 E0= -.68218385E+03 d E =-.270717E-02
BRION: g(F)= 0.112E-02 g(S)= 0.000E+00
BRIONS problems: POTIM should be increased
retain N= 1 mean eig= 8.50
eig: 8.503
reached required accuracy - stopping structural energy minimisation
writing wavefunctions