I was performing a NEB on silicon surface with 4 images, right after the second ionic step a error message appeared like this:
RMM: 12 -0.933134589619E+02 -0.23959E-03 -0.10146E-03 728 0.667E-02 0.247E-02
RMM: 13 -0.933135339010E+02 -0.74939E-04 -0.29490E-04 580 0.363E-02
2 F= -.94774274E+03 E0= -.94730988E+03 d E =-.947743E+03
damped: g(F)= 0.661E+07 g(S)= 0.000E+00 dE (1.order)=-0.661E+07
bond charge predicted
REAL_OPTLAY: internal error (1) 415672 434936
I've searched this problem on the internet, some people said I may use: IBRION = 1 NFREE = 2 in INCAR, instead of IBRION = 3 SMASS = 2. I did try it, but the error still exist.
Could anyone give me some hints? Thanks a lot!
<span class='smallblacktext'>[ Edited ]</span>
NEB error: REAL_OPTLAY
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lighthearted
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NEB error: REAL_OPTLAY
Last edited by lighthearted on Mon Jul 28, 2008 12:43 pm, edited 1 time in total.
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admin
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NEB error: REAL_OPTLAY
please check of the geometry changes after the first step have been reasonable
Last edited by admin on Wed Aug 06, 2008 11:50 am, edited 1 time in total.