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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Dear QE users,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I need your help in figuring out how I can restart NEB calculations in new QE V.4.3. In particular,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>- As an initial step, based on advice from Dr. Lorenzo Paulatto (http://www.quantum-espresso.org/user_guide/node29.html), all atoms except moving (or problematic) atom are all fixed ( by adding 0 0 0 after coordination of each atom) and NEB calculation was performed. For running job, I used a single input file with command-line options “<tt><span style='font-size:10.0pt'>neb.x -inp</span></tt> “. Luckily, I got converged images. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>- For next step, I needed to let all atoms for each image be relaxed. To do so, <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> a. I modified initial input file (which contains both neb.dat and pw_*.in files) as 0 0 0 --> 1 1 1 and added restart_mode = ‘restart’, line. This didn’t work. What I mean by this didn’t work is that 0 0 0 was not changed to 1 1 1. <o:p></o:p></p><p class=MsoNormal> b. I modified *.path as 0 0 0 --> 1 1 1. This also didn’t work. Same as case a.<o:p></o:p></p><p class=MsoNormal> c. I modified pw_*.in as 0 0 0 --> 1 1 1. Now, it looks like working fine. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>What I did to check whether the job is working fine is to see whether coordinates in PW.out of each image directory are followed by 0 0 0 or not. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>My questions are:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>1. “Exactly”, what kind of files should be modified to restart NEB calculations in new QE? (especially, 0 0 0-->1 1 1)<o:p></o:p></p><p class=MsoNormal>2. If I made mistakes in my calculations, which parts do I need to modify?<o:p></o:p></p><p class=MsoNormal>3. Any additional suggestions?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>++++++++++++++++++++++++++++++++++++++<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>Chan-Woo Lee, Ph. D.<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>Department of Chemistry, University of Pennsylvania<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>231 South 34th Street, Philadelphia, PA 19104-6323<o:p></o:p></p></div></body></html>