Dear
Thomas Kühne,<div> <br> Thanks for your reply. Yes, you are right, This is an anisotropic system with different hardness along x and y directions. Do you think it is the anisotropy that leads to this issue? If so, what can I do to address it or just avoid it.</div><div> Looking forward to your advice.</div><div><br></div><div>My best,</div><div><div><div>Dragon Don</div><div><br></div><div>2021年7月13日 上午6:49:00 (前天) <div><div><div></div></div></div></div></div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年7月14日星期三 UTC+8 上午2:28:26<tkuehne> 写道：<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 style="word-wrap:break-word;line-break:after-white-space">Dear Dragon Don, <div><br></div><div>is this an anisotropic system, e.g. a 2D system, with a different hardness along different directions? </div><div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 13.07.2021 um 00:49 schrieb Dragon Don <<a href data-email-masked rel="nofollow">sh...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div>Dear Thomas Kühne</div><div><br></div><div> I really appreciate your timely help. It's glad to know that the pressure deviation is not that far off but why, I thought 1300 bar（=13 MPa）is quite huge.</div><div> Indeed, I have tested another 400 optimization steps, but the pressure deviation changes slightly, just fluctuating around 1300 bar.</div><div> It's strange that such convergence issue only happens when the strain is loaded along the y axis (My cell is oblique hexagon as shown below). </div><div> And the larger the y strain, the further the pressure deviation reaches, even up to 3000 bar for twice the y strain. </div><div> In contrast, the pressure deviation can easily converge to 100 bar for x strain loading. The only difference is there are three cell parameters</div><div> (a,b,γ) that should be settled in y strain loading, while only b and γ need to be calculated for x strain loading. So, Thomas, what can I do to address this issue. </div><div> Looking forward to your advice!</div><div> </div><div> </div><div><br></div><div>Dragon Don</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年7月12日星期一 UTC+8 下午8:10:32<tkuehne> 写道：<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 style="word-wrap:break-word;line-break:after-white-space">Dear Dragon Don?, <div><br></div><div>converging the pressure up to 100 bar is a though call and -1345 bar not that far off. </div><div>If, however, you are not satisfied by the deviation you simply need to need optimize </div><div>for longer. But, be aware that the stress tensor sensitively depends on your SCF </div><div>convergence criterium, so a tight convergence also there is critical! </div><div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 11.07.2021 um 14:24 schrieb Dragon Don <<a rel="nofollow">sh...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div>Hi everyone！</div><div><br></div><div> Now, I am doing a cell opt with strain by fixing the cell size, while there is a problem that the pressure tolerance can not converge. Could you please give me a hand, looking forward for your help!</div><div><br></div><div> ps. The pics below are the part of the input and output,respectively.</div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div> Don<span><QQ截图20210711202005.png></span><span><QQ截图20210711202109.png></span></div><div><br></div>
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