<div dir="ltr">After adding methane to the Mo2C + KCl system the SCF is not converging for many in-between steps in the MD run. Even I changed the mixing parameter (alpha) but it didn't work. Please let me know what changes I should make in the SCF block. I have attached the input file and output file. Please let me know which algorithm and mixing method will give me better results.<div class="gmail_chip gmail_drive_chip" style="width:386px;height:20px;max-height:20px;background-color:rgb(245,245,245);margin:6px 0px;padding:10px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-weight:400;font-stretch:normal;font-size:14px;line-height:20px;font-family:"Google Sans",sans-serif;border:1px solid rgb(221,221,221)"><a href="https://drive.google.com/file/d/1F0wt1zqI6xOstIfcRmdS_RvOOH8G8PAk/view?usp=drive_web" target="_blank" style="color:rgb(32,33,36);display:inline-block;max-width:356px;overflow:hidden;text-overflow:ellipsis;text-decoration-line:none;border:none" aria-label="sys.inp"><img style="vertical-align: text-bottom; border: none; padding-right: 10px; height: 20px;" alt="" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">sys.inp</span></a></div><div class="gmail_chip gmail_drive_chip" style="width:386px;height:20px;max-height:20px;background-color:rgb(245,245,245);margin:6px 0px;padding:10px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-weight:400;font-stretch:normal;font-size:14px;line-height:20px;font-family:"Google Sans",sans-serif;border:1px solid rgb(221,221,221)"><a href="https://drive.google.com/file/d/1JwiCkOyEK1-yEc9uEintlJRxnZjzkwjk/view?usp=drive_web" target="_blank" style="color:rgb(32,33,36);display:inline-block;max-width:356px;overflow:hidden;text-overflow:ellipsis;text-decoration-line:none;border:none" aria-label="sys.out"><img style="vertical-align: text-bottom; border: none; padding-right: 10px; height: 20px;" alt="" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">sys.out</span></a></div></div>

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