<div dir="ltr">Thank you, Lucas. I will make changes to my input and will try to run the simulation.<div><br></div><div>Kind regards,</div><div>Lkahsmi.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 16, 2024 at 10:45 PM Lucas Lodeiro <<a href="mailto:elunicolomo@gmail.com">elunicolomo@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">Hi,<div><br></div><div>recently I worked with the same system without problems, so I guess the problems are in the input. As I see, there are two main errors. First an EPS_SCF 1.0E-3 it is completely useless, your wavefunction neither the energy are converged at all, so the computed forces are completely wrong. As a general rule I use an EPS_SCF value equal to the square root of EPS_DEFAULT, and usually I reduce the EPS_DEFAULT value from the default one (1.0E-10) to 1.0E-12.</div><div>Secondly, your cell is ill defined. Ru(0001) is hexagonal shaped so there is a 120° between A and B vectors, and your input corresponds to a square one.</div><div><br></div><div>Also there are some issues in your computation: You use UKS in a non magnetic material, which enhances the computational time a lot, use RKS instead. The wavefunction guess is atomic for all geometries, it is better to use the converged one from the last geometry computed to save time. </div><div>As advice, maybe you need to use more layers, I use 8 layers and everything works pretty well. Also for converged results using a bigger surface, you used a 4x4 surface, in my benchmark I found 6x6 is better. But obviously this enhance the computation time... Your vacuum (around 20 Angstroem) is enough for non charged and polarized surfaces.</div><div><br></div><div>Regards - Lucas Lodeiro</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mar, 16 ene 2024 a las 17:52, Lakshmi Anil (<<a href="mailto:lakshmianil967@gmail.com" target="_blank">lakshmianil967@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<div>I was trying to do geometry optimization of the 4x4 slab model of Ru(0001). The job was completed within 3 hours. Unfortunately, the slab structure distorts. One row of atoms from the top and bottom layers is moved to the middle layers. I also tried to do optimization by increasing the vacuum but the result was in the same way. Could anyone please help me how to resolve this problem? I am also attaching the input and output files of the optimization. </div><div><br></div>
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