<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dear all,</div><div><br></div><div>I have some question on calculation including spin-orbit coupling (SOC). </div><div><br></div><div>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><br></div><div>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><br></div><div>system : Bismuth bulk (including SOC) ; total energy</div><div>Emax = 2 ; E(total) = -86326.2333 Ry</div><div>Emax = 2.5 ; E(total) = -86326.2420 Ry</div><div>Emax = 3 ; E(total) = -86326.2454 Ry</div><div>Emax = 4 ; E(total) = -86326.2527 Ry</div><div>Emax = 5 ; E(total) = -86326.2577 Ry</div><div>Emax = 7 ; E(total) = -86326.2634 Ry</div><div>Emax = 10 ; E(total) = -86326.2662 Ry</div><div><br></div><div><br></div><div>Questions are,</div><div>1. Why the unoccupied states affect the total energy in the case of SOC been included?</div><div>2. Is there appropriate suggestions taking Emax value?</div><div>3. Should the total energy converged as the function of Emax?</div><div>4. Within same Emax restriction (i.e. same parameters), could the total energy be compared between different geometries? </div><div><br></div><div>Thank you.</div><div>Best regards,</div><div>Hyun-Jung Kim.</div><div><br></div><div apple-content-edited="true">
<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-align: -webkit-auto; 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; "><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-align: -webkit-auto; 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; "><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></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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