The step size should be 0.5, as you are using H (in CH4). Additionally, you have set a very tough eps_default value; check by increasing it to -10 or -9 and use eps_scf explicitly. Use eps_scf explicitly and put its value 1.0E-05. I am also learning CP2K, but if you'd like, you can try it out...<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 14, 2025 at 4:23:52 PM UTC+5:30 Kaustubh Pathak wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 14 Aug 2025 at 16:18, Kaustubh Pathak <<a href data-email-masked rel="nofollow">kaustubh...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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;min-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" 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://drive.google.com/file/d/1F0wt1zqI6xOstIfcRmdS_RvOOH8G8PAk/view?usp%3Ddrive_web&source=gmail&ust=1755256958950000&usg=AOvVaw2SVQxEvTBGK1lnW8neBFXQ"><img style="vertical-align:text-bottom;border:none;padding-right:10px;min-height:20px" alt="" src="https://ci4.googleusercontent.com/proxy/qYa6_H461C21RR-qYIwSBcI7qqS9WSiFAN0DaF9sKsbdOZ5S3C-vrr7s_W7pzqFo7qGPHn6zXYPCgzf3sLpi6Csr9HA9gNV6rWRnwUrSjrNGKy8ubI-d=s0-d-e1-ft#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;min-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" 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://drive.google.com/file/d/1JwiCkOyEK1-yEc9uEintlJRxnZjzkwjk/view?usp%3Ddrive_web&source=gmail&ust=1755256958950000&usg=AOvVaw0LMUAj8hzrI_5qipkG6JwY"><img style="vertical-align:text-bottom;border:none;padding-right:10px;min-height:20px" alt="" src="https://ci4.googleusercontent.com/proxy/qYa6_H461C21RR-qYIwSBcI7qqS9WSiFAN0DaF9sKsbdOZ5S3C-vrr7s_W7pzqFo7qGPHn6zXYPCgzf3sLpi6Csr9HA9gNV6rWRnwUrSjrNGKy8ubI-d=s0-d-e1-ft#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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