<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear QE Community,<div class=""><br class=""></div><div class=""><div style="color: rgb(14, 16, 26); margin-top: 0pt; margin-bottom: 0pt;" class=""><span style="margin-top: 0pt; margin-bottom: 0pt; background-position: initial initial; background-repeat: initial initial;" data-preserver-spaces="true" class="">I have a question about performing orbital/charge analysis of a trimmed structure. Let’s say I had minimized a structure by molecular dynamics code and then trim the structure down because of computational limitations before feeding it into Quantum ESPRESSO(QE).</span></div><div style="color: rgb(14, 16, 26); margin-top: 0pt; margin-bottom: 0pt;" class=""><br class=""></div><div style="color: rgb(14, 16, 26); margin-top: 0pt; margin-bottom: 0pt;" class=""><span style="margin-top: 0pt; margin-bottom: 0pt; background-position: initial initial; background-repeat: initial initial;" data-preserver-spaces="true" class="">If I fed the trimmed structure for SCF calculations in QE, the SCF calculation would not converge because the trimmed structure was never minimized. But </span><strong style="margin-top: 0pt; margin-bottom: 0pt; background-position: initial initial; background-repeat: initial initial;" class=""><em style="margin-top: 0pt; margin-bottom: 0pt; background-position: initial initial; background-repeat: initial initial;" class="">I</em></strong><span style="margin-top: 0pt; margin-bottom: 0pt; background-position: initial initial; background-repeat: initial initial;" data-preserver-spaces="true" class=""> know the whole structure was minimized, and I want to pay attention to the system’s center, which may not be affected by the system trimming. Moreover, it will be a relative study. Hence, any distortion in one system will be in all the systems leading to some locales of the trimmed structure becoming independent from system trimming. </span></div><div style="color: rgb(14, 16, 26); margin-top: 0pt; margin-bottom: 0pt;" class=""><br class=""></div><div style="color: rgb(14, 16, 26); margin-top: 0pt; margin-bottom: 0pt;" class=""><span style="margin-top: 0pt; margin-bottom: 0pt; background-position: initial initial; background-repeat: initial initial;" data-preserver-spaces="true" class="">Given the above explanation, what will be the best approach to make the system converged in SCF calculations to proceed ahead to charge transfer analysis tools? I was thinking about lowering the cutoff threshold, so I want to confirm, is that the best/only option I have in this case, or can I do something else as well?</span></div><div style="color: rgb(14, 16, 26); margin-top: 0pt; margin-bottom: 0pt;" class=""><br class=""></div><div style="color: rgb(14, 16, 26); margin-top: 0pt; margin-bottom: 0pt;" class=""><span style="margin-top: 0pt; margin-bottom: 0pt; background-position: initial initial; background-repeat: initial initial;" data-preserver-spaces="true" class="">Thank you very much for any suggestions/feedback.</span></div></div><div class=""><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); 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-webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">——<br class="">Jatin Kashyap <br class="">Ph.D. Student<br class=""></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Department of Mechanical and Industrial Engineering<br class="">New Jersey Institute of Technology (NJIT)</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">University Heights<br class="">Newark, NJ 07102-1982<br class=""></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Phone- (201)889-5783</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Email- <a href="mailto:jk435@njit.edu" class="">jk435@njit.edu</a></div></div></div></div></div></div></div></div></div></div></div></div></div>
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