<div><span dir="ltr" aria-label="Translated text: I have another question for you. On another machine I ran an optimization calculation for a Ru slab (3 layers) with an H2 molecule. And the same calculation has been running for a month. What should I do to make it converge faster?" style="line-height: 36px; background-color: rgb(248, 249, 250); border: none; padding: 2px 0.14em 2px 0px; position: relative; margin: -2px 0px; resize: none; font-family: inherit; overflow: hidden; width: 270px; white-space-collapse: preserve; overflow-wrap: break-word; color: rgb(31, 31, 31);"><span lang="en"><font size="3">Dear frederick,</font></span></span></div><div><span dir="ltr" aria-label="Translated text: I have another question for you. On another machine I ran an optimization calculation for a Ru slab (3 layers) with an H2 molecule. And the same calculation has been running for a month. What should I do to make it converge faster?" style="line-height: 36px; background-color: rgb(248, 249, 250); border: none; padding: 2px 0.14em 2px 0px; position: relative; margin: -2px 0px; resize: none; font-family: inherit; overflow: hidden; width: 270px; white-space-collapse: preserve; overflow-wrap: break-word; color: rgb(31, 31, 31);"><span lang="en"><font size="3">Thanks a lot for your response.</font></span></span></div><span dir="ltr" aria-label="Translated text: I have another question for you. On another machine I ran an optimization calculation for a Ru slab (3 layers) with an H2 molecule. And the same calculation has been running for a month. What should I do to make it converge faster?" style="line-height: 36px; background-color: rgb(248, 249, 250); border: none; padding: 2px 0.14em 2px 0px; position: relative; margin: -2px 0px; resize: none; font-family: inherit; overflow: hidden; width: 270px; white-space-collapse: preserve; overflow-wrap: break-word; color: rgb(31, 31, 31);"><span lang="en"><font size="3">I have another question for</font></span></span><span style="font-size: medium; background-color: rgb(248, 249, 250); color: rgb(31, 31, 31); font-family: inherit; white-space-collapse: preserve;"> you. On another machine I ran an optimization calculation for a Ru slab (3 layers) with an H2 molecule. And the calculation has been running for a month. What should I do to make it converge faster?</span><div><font color="#1f1f1f" size="3"><span style="white-space-collapse: preserve;">Thank you again for your help.</span></font></div><div><font color="#1f1f1f" size="3"><span style="white-space-collapse: preserve;">Sihem<br /></span></font><div><br /></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 19, 2025 at 9:05:04 PM UTC+1 Frederick Stein 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>Dear Sihem,</div><div>How much time do you need for a force calculation on the same machine with 8 processes? Your total runtime will be 6*<number of atoms> in your system as the elements of the Hessian will be determined from symmetric finite difference quotients of the analytical gradients. Please be aware that a vibrational analysis requires a very accurate setup especially with your required displacement. Your EPS_SCF is definitely too low for that, your CUTOFF and the EPS_DEFAULT in the QS section could be also improved. The general recommendation is a value 1.0E-7 to 1.0E-8 for EPS_SCF. You need analytical gradients with an accuracy of several digits as too noisy gradients will render the frequencies meaningless. The expected differences in gradients should be at least one or two orders of magnitude higher than the accuracy of the gradients.</div><div>Best,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Sihem AZIZI schrieb am Montag, 19. Mai 2025 um 20:46:26 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<div><br></div><div><span dir="ltr" aria-label="Translated text: I've been running a frequency calculation for over a month and it's still running. I don't know what's wrong. Can someone help me?" style="line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en"><font size="3">I've been running a frequency calculation for over a month and it's still running. I don't know what's wrong. Can someone help me?</font></span></span></div><div><span dir="ltr" aria-label="Translated text: I've been running a frequency calculation for over a month and it's still running. I don't know what's wrong. Can someone help me?" style="line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en"><font size="3">Best regards,</font></span></span></div><div><span dir="ltr" aria-label="Translated text: I've been running a frequency calculation for over a month and it's still running. I don't know what's wrong. Can someone help me?" style="line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en"><font size="3">Sihem</font></span></span></div></blockquote></div></blockquote></div>
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