why did the EDIFFG not work?
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why did the EDIFFG not work?
Hi,
I relaxed a system with about 60 atoms, using default EDIFF and EDIFFG values and NSW=120. But, it ended after 3 ionic steps and the energy difference of two ionic step is -.557072E-01. the log file like this:
N E dE d eps ncg rms rms(c)
... ...
1 F= -.45300547E+03 E0= -.45300547E+03 d E =-.453005E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.338E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.338E+00
bond charge predicted
... ...
2 F= -.45279581E+03 E0= -.45279581E+03 d E =0.209660E+00
trial-energy change: 0.209660 1 .order 0.226872 -0.337705 0.791449
step: 0.3189(harm= 0.2991) dis= 0.00745 next Energy= -453.059882 (dE=-0.544E-01)
bond charge predicted
... ...
3 F= -.45306118E+03 E0= -.45306118E+03 d E =-.557072E-01
curvature: -0.15 expect dE=-0.150E-03 dE for cont linesearch -0.434E-04
trial: gam= 0.00000 g(F)= 0.101E-02 g(S)= 0.000E+00 ort =-0.990E-02 (trialstep = 0.864E+00)
search vector abs. value= 0.101E-02
reached required accuracy - stopping structural energy minimisation
Fri Jun 2 07:40:34 CST 2006
Could anyone tell me what hapen to this and how to avoid it? thanks in advance.
sincerely,
ichthyornis
I relaxed a system with about 60 atoms, using default EDIFF and EDIFFG values and NSW=120. But, it ended after 3 ionic steps and the energy difference of two ionic step is -.557072E-01. the log file like this:
N E dE d eps ncg rms rms(c)
... ...
1 F= -.45300547E+03 E0= -.45300547E+03 d E =-.453005E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.338E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.338E+00
bond charge predicted
... ...
2 F= -.45279581E+03 E0= -.45279581E+03 d E =0.209660E+00
trial-energy change: 0.209660 1 .order 0.226872 -0.337705 0.791449
step: 0.3189(harm= 0.2991) dis= 0.00745 next Energy= -453.059882 (dE=-0.544E-01)
bond charge predicted
... ...
3 F= -.45306118E+03 E0= -.45306118E+03 d E =-.557072E-01
curvature: -0.15 expect dE=-0.150E-03 dE for cont linesearch -0.434E-04
trial: gam= 0.00000 g(F)= 0.101E-02 g(S)= 0.000E+00 ort =-0.990E-02 (trialstep = 0.864E+00)
search vector abs. value= 0.101E-02
reached required accuracy - stopping structural energy minimisation
Fri Jun 2 07:40:34 CST 2006
Could anyone tell me what hapen to this and how to avoid it? thanks in advance.
sincerely,
ichthyornis
Last edited by ichthyornis on Fri Jun 02, 2006 3:04 am, edited 1 time in total.
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Re: why did the EDIFFG not work?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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