<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><p style="margin: 0.0px 0.0px 1.0px 116.0px; text-indent: -116.0px; line-height: 15.0px; font: 13.0px Helvetica"><div style="font-family: Courier; font-size: medium; ">Dear all,</div><div style="font-family: Courier; font-size: medium; "><br></div><div style="font-family: Courier; font-size: medium; ">I have some question on calculation including spin-orbit coupling (SOC). </div><div style="font-family: Courier; font-size: medium; "><br></div><div style="font-family: Courier; font-size: medium; ">In according to the manual, the second-variational procedure requires to include many more unoccupied states to be calculated. And it can be controlled by increasing the energy maximum (Emax) which eigenvalues shall be searched. </div><div style="font-family: Courier; font-size: medium; "><br></div><div style="font-family: Courier; font-size: medium; ">For the Emax which defines the number of eigenvalues to be calculated, I have used Emax=2.5 Ry in non-SOC and 5.0 Ry for SOC. Thus, the number of eigenvalues in SOC calculation were increased by about 2 times larger than that of non-SOC. And also I have check the convergence in the function of Emax value. For non-SOC calculations, it does not depend on Emax value as expected. However in the case of SOC calculations, total energy was depend on the Emax value. Larger Emax results the total energy go down. But up to 10Ry of Emax, I cannot find convergence in total energy. You can find the numbers below.</div><div style="font-family: Courier; font-size: medium; "><br></div><div style="font-family: Courier; font-size: medium; ">system : Bismuth bulk (including SOC) ; total energy</div><div style="font-family: Courier; font-size: medium; ">Emax = 2 ; E(total) = -86326.2333 Ry</div><div style="font-family: Courier; font-size: medium; ">Emax = 2.5 ; E(total) = -86326.2420 Ry</div><div style="font-family: Courier; font-size: medium; ">Emax = 3 ; E(total) = -86326.2454 Ry</div><div style="font-family: Courier; font-size: medium; ">Emax = 4 ; E(total) = -86326.2527 Ry</div><div style="font-family: Courier; font-size: medium; ">Emax = 5 ; E(total) = -86326.2577 Ry</div><div style="font-family: Courier; font-size: medium; ">Emax = 7 ; E(total) = -86326.2634 Ry</div><div style="font-family: Courier; font-size: medium; ">Emax = 10 ; E(total) = -86326.2662 Ry</div><div style="font-family: Courier; font-size: medium; "><br></div><div style="font-family: Courier; font-size: medium; "><br></div><div style="font-family: Courier; font-size: medium; ">Questions are,</div><div style="font-family: Courier; font-size: medium; ">1. Why the unoccupied states affect the total energy in the case of SOC been included?</div><div style="font-family: Courier; font-size: medium; ">2. Is there appropriate suggestions taking Emax value?</div><div style="font-family: Courier; font-size: medium; ">3. Should the total energy converged as the function of Emax?</div><div style="font-family: Courier; font-size: medium; ">4. Within same Emax restriction (i.e. same parameters), could the total energy be compared between different geometries? </div><div style="font-family: Courier; font-size: medium; "><br></div><div style="font-family: Courier; font-size: medium; ">Thank you.</div><div style="font-family: Courier; font-size: medium; ">Best regards,</div><div style="font-family: Courier; font-size: medium; ">Hyun-Jung Kim.</div><div><br></div></p><p style="margin: 0.0px 0.0px 1.0px 116.0px; text-indent: -116.0px; line-height: 15.0px; font: 13.0px Helvetica"><br></p><p style="margin: 0.0px 0.0px 1.0px 116.0px; text-indent: -116.0px; line-height: 15.0px; font: 13.0px Helvetica"><br></p><div apple-content-edited="true">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Courier; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Courier; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Courier; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Courier; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Courier; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Courier; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div>------------------------------------------------------------------------</div><div>Hyun-Jung Kim (Ph.D student)<span class="Apple-tab-span" style="white-space: pre; "> </span>| phone : ++82 10 7335 7889</div><div>Department of Physics<span class="Apple-tab-span" style="white-space: pre; "> </span>| </div><div>Hanyang University<span class="Apple-tab-span" style="white-space: pre; "> </span><span class="Apple-tab-span" style="white-space: pre; "> </span>| e-mail: <a href="mailto:hyunjung@fhi-berlin.mpg.de">angpangmokjang@h</a><a href="http://anmail.net">anmail.net</a> </div><div>17 Haengdang-Dong<span class="Apple-tab-span" style="white-space: pre; "> </span>| </div><div>133-791 Seongdong-Ku,Seoul/Korea|</div><div>------------------------------------------------------------------------</div><div><span class="Apple-tab-span" style="white-space: pre; "> </span> www: <a href="http://physics.hanyang.ac.kr/~sst/">http://physics.hanyang.ac.kr/~sst/</a></div><div>------------------------------------------------------------------------</div></div><div><br></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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