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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link=blue vlink=purple style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>Dear all,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>I am doing some neb calculations on a surface H2S adsorption system with espresso 4.2.1. These calculations have taken me much time.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>I think If I increase path_thr, I could save some time The default setting of this parameter is 0.0500 eV / A.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>If I increase the value to 0.1000 eV / A, can I get an accurate result?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>Any suggestions are welcomed!<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"Times New Roman","serif"'>Thanks<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"Times New Roman","serif"'>Weyl</span><span lang=EN-US style='font-size:12.0pt'><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span lang=EN-US style='font-size:12.0pt'>====================================================================<br>Weyl Fang</span><span lang=EN-US style='font-size:12.0pt;font-family:"Verdana","sans-serif"'><o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span lang=EN-US style='font-size:12.0pt'>Graduate student<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, China<br>********************************************************************<br>Email: </span><span lang=EN-US style='font-size:12.0pt'><a href="mailto:weylfang@gmail.com"><span style='color:blue'>weylfang@gmail.com</span></a> / <a href="mailto:fangwei111@163.com"><span style='color:blue'>fangwei111@163.com</span></a></span><span lang=EN-US style='font-size:12.0pt;font-family:"Verdana","sans-serif"'><o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span lang=EN-US style='font-size:12.0pt'>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, China <br>********************************************************************</span><span lang=EN-US style='font-size:12.0pt;font-family:"Verdana","sans-serif"'><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>