<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><div><font size="3" face="Arial, sans-serif">​Dear all,</font></div><div><font size="3" face="Arial, sans-serif"><br></font></div><div><font size="3" face="Arial, sans-serif"> My NEB calculations are usually converged after almost 180 iterations, in one of inputs I used </font><font size="3"><font face="Arial, sans-serif">nstep = 50, so neb reached the maximum number of steps before being converged . I tried to continue the calculations using restart, but the activation energy decreased from 1.3 ev in itteration 50 to 0 in the restarted run maybe since the it is not an interrupted run or somthing else.<br></font></font></div><div><br></div><div><font size="3"><font face="Arial, sans-serif">Is it reasonable?<br></font></font></div><div><font size="3"><font face="Arial, sans-serif"><font size="3" face="Arial, sans-serif">Would you please kindly help me to continue the calculation?</font></font></font></div><div><font size="3"><font face="Arial, sans-serif"></font></font><br></div><div><font size="3" face="Arial, sans-serif">this is the main part of the input:</font><br><pre><font size="3"><font face="Arial, sans-serif">BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br> restart_mode = 'from_scratch'<br> string_method = 'neb',<br> nstep_path = 50,<br> ds = 0.5D0,<br> opt_scheme = "broyden",<br> num_of_images = 12,<br> k_max = 0.1D0,<br> k_min = 0.1D0,<br> CI_scheme = "auto",<br> path_thr = 0.05D0,<br>/<br>END_PATH_INPUT<br><br><br>Best regards,<br>Parisa<br></font></font></pre></div><div><br></div></body></html><pre>
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