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<div class="moz-cite-prefix">On 13/11/2024 08:28, 박기명 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:7f33749bd913363658e65679b01f73d8@cweb015.nm">
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<div style="font-size:14px; font-family:Gulim,굴림,sans-serif;"><span
style="font-size: 14px; font-family: Gulim, 굴림, sans-serif;">Dear
users,</span>
<div><br>
</div>
<div><span
style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">In
order to reduce computational cost, I generated a Te
pseudopotential with 5s2 5p4 valence using atomic code and
conducted convergence test for FeTe.(I used Fe
pseudopotential from pseudo-dojo)</span><br
style="color: rgb(0, 0, 0); font-family: noto, notojp, notokr, Helvetica, "Microsoft YaHei", "Apple SD Gothic Neo", "Malgun Gothic", "맑은 고딕", Dotum, 돋움, sans-serif; font-size: 18px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">
<span
style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">But
as below, total energy tends to oscillating as ecut goes</span><span
style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">
</span><span
style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">up. </span><span
style="border: 0px solid rgb(227, 227, 227); box-sizing: border-box; --tw-border-spacing-x: 0; --tw-border-spacing-y: 0; --tw-translate-x: 0; --tw-translate-y: 0; --tw-rotate: 0; --tw-skew-x: 0; --tw-skew-y: 0; --tw-scale-x: 1; --tw-scale-y: 1; --tw-pan-x: ; --tw-pan-y: ; --tw-pinch-zoom: ; --tw-scroll-snap-strictness: proximity; --tw-gradient-from-position: ; --tw-gradient-via-position: ; --tw-gradient-to-position: ; --tw-ordinal: ; --tw-slashed-zero: ; --tw-numeric-figure: ; --tw-numeric-spacing: ; --tw-numeric-fraction: ; --tw-ring-inset: ; --tw-ring-offset-width: 0px; --tw-ring-offset-color: #fff; --tw-ring-color: rgba(69,89,164,.5); --tw-ring-offset-shadow: 0 0 #0000; --tw-ring-shadow: 0 0 #0000; --tw-shadow: 0 0 #0000; --tw-shadow-colored: 0 0 #0000; --tw-blur: ; --tw-brightness: ; --tw-contrast: ; --tw-grayscale: ; --tw-hue-rotate: ; --tw-invert: ; --tw-saturate: ; --tw-sepia: ; --tw-drop-shadow: ; --tw-backdrop-blur: ; --tw-backdrop-brightness: ; --tw-backdrop-contrast: ; --tw-backdrop-grayscale: ; --tw-backdrop-hue-rotate: ; --tw-backdrop-invert: ; --tw-backdrop-opacity: ; --tw-backdrop-saturate: ; --tw-backdrop-sepia: ; --tw-contain-size: ; --tw-contain-layout: ; --tw-contain-paint: ; --tw-contain-style: ; scrollbar-color: var(--main-surface-tertiary) transparent; color: rgb(13, 13, 13); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: left; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">Could
this be an issue?</span></div>
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</blockquote>
<p><br>
</p>
<p>Only if it oscillates more that conv_thr</p>
<p>kind regards<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:7f33749bd913363658e65679b01f73d8@cweb015.nm">
<div style="font-size:14px; font-family:Gulim,굴림,sans-serif;">
<div><span
style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">It
shows the same pattern as alternating series convergence.</span></div>
<div><span style="background-color: rgb(253, 253, 253);"><br>
</span></div>
<div><span style="background-color: rgb(253, 253, 253);">ecut(Ry)
total energy (Ry)</span></div>
<div><span>10 -466.85130800</span></div>
<div><span>20 -518.23729950</span></div>
<div><span>30 -537.49773545</span></div>
<div><span>40 -545.88252183</span></div>
<div><span>50 -549.27756332</span></div>
<div><span>60 -550.36699157</span></div>
<div><span>70 -550.62747228</span></div>
<div><span>80 -550.66652621</span></div>
<div><span>90 -550.66985572</span></div>
<div><span>100 -550.66970192</span></div>
<div><span>110 -550.66993898</span></div>
<div><span>120 -550.66982014</span></div>
<div><span>130 -550.66992940</span></div>
<div><span>140 -550.66993080</span></div>
<div><span>150 -550.66990365</span></div>
<div><span>160 -550.67000330</span></div>
<div><span>170 -550.66996727</span></div>
<div><span>180 -550.67002488</span></div>
<div><span>190 -550.67006554</span></div>
<div><span>200 -550.67002601</span></div>
<div
style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span
style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);"><br>
</span></div>
<div
style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span
style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Thank
you</span></div>
<div
style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span
style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);"><br>
</span></div>
<div
style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span
style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Sincerely,</span></div>
<div
style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span
style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Gimyung
Park</span></div>
<div
style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span
style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Yonsei
University</span></div>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://people.impmc.fr/lpaulatto/"
class="moz-txt-link-freetext">http://people.impmc.fr/lpaulatto/</a>
- <a href="https://anharmonic.github.io/"
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