<html><body><div style="font-family: times new roman,new york,times,serif; font-size: 12pt; color: #000000"><div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;">Dear Iurii and QE users, </div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><br></div><div>I am writing about an issue I encountered while attempting to calculate Hubbard 'U' parameters using <!--StartFragment--><span style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;"><span> </span>`</span><span data-mce-style="font-family: 'courier new', courier, monaco, monospace, sans-serif;" style="color: rgb(0, 0, 0); font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; font-family: "courier new", courier, monaco, monospace, sans-serif;">hp.x` </span><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;">of QE v7.2.</span></div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;"></span><br></div><div>Firstly, I am aware that this code successfully works for both non-polarized (<span style="font-family: "courier new", courier, monaco, monospace, sans-serif;" data-mce-style="font-family: 'courier new', courier, monaco, monospace, sans-serif;">nspin=1</span>) and spin-polarized (<span style="font-family: "courier new", courier, monaco, monospace, sans-serif;" data-mce-style="font-family: 'courier new', courier, monaco, monospace, sans-serif;">nspin=2</span>) calculations, which is excellent. </div><div>However, I have difficulty obtaining Hubbard 'U' values for spin-polarized calculations with noncollinear magnetization <!--StartFragment--><span style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;">(`</span><span data-mce-style="font-family: 'courier new', courier, monaco, monospace, sans-serif;" style="color: rgb(0, 0, 0); font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; font-family: "courier new", courier, monaco, monospace, sans-serif;">lspinorb=.true., noncolin=.true.`</span><span style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;">)</span><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;">. </span></div><div><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;">Specifically, an error message is generated, stating: </span></div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><br></div></div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><div style="font-size: 12pt;" data-mce-style="font-size: 12pt;">```</div><div style="font-size: 12pt;" data-mce-style="font-size: 12pt;"><span style="font-family: "courier new", courier, monaco, monospace, sans-serif;" data-mce-style="font-family: 'courier new', courier, monaco, monospace, sans-serif;">Error in routine hp_ns_trace (1):</span></div><div style="font-size: 12pt;" data-mce-style="font-size: 12pt;"><span style="font-family: "courier new", courier, monaco, monospace, sans-serif;" data-mce-style="font-family: 'courier new', courier, monaco, monospace, sans-serif;"> This lda_plus_u_kind is not supported</span></div></div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;">```</div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><br></div><div>Based on this error, it appears that the current version of the <!--StartFragment--><span data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;" style="color: rgb(0, 0, 0); font-family: "times new roman", "new york", times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; background-color: rgb(255, 255, 255); float: none; display: inline !important;">`</span><span data-mce-style="font-family: 'courier new', courier, monaco, monospace, sans-serif;" style="color: rgb(0, 0, 0); font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; background-color: rgb(255, 255, 255); font-family: "courier new", courier, monaco, monospace, sans-serif;">hp.x` </span><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;"><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;"><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;">code does not support noncollinear spin-orbit-coupling (SOC) calculations for the `<span data-mce-style="color: #000000; font-family: 'courier new', courier, monaco, monospace, sans-serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;" style="color: rgb(0, 0, 0); font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; font-family: "courier new", courier, monaco, monospace, sans-serif; background-color: rgb(255, 255, 255); float: none; display: inline !important;">lda_plus_u_kind=1`</span><span style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <!--StartFragment--><span style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 16px; 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; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;">(this value is read from SCF output) </span></span></span></span></span><span style="font-size: 12pt;">case. </span></div><div><span style="font-size: 12pt;">Could you kindly confirm if my understanding is correct? </span></div><div style="" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><div style="color: rgb(0, 0, 0); font-family: "times new roman", "new york", times, serif; font-size: 12pt; clear: both;" data-mce-style="clear: both;"><br data-mce-bogus="1"></div><div style="clear: both;" data-mce-style="clear: both;">Given this situation, I would greatly appreciate any suggestions or guidance you can provide on calculating Hubbard 'U' parameters <strong>self-consistently for noncollinear SOC</strong> calculations. </div><div style="clear: both;" data-mce-style="clear: both;">Your expertise and assistance in resolving this matter would be immensely valuable. </div><div style="clear: both;" data-mce-style="clear: both;"><br data-mce-bogus="1"></div><div style="clear: both;" data-mce-style="clear: both;">Thank you very much for your time and attention to this matter.<br></div><div style="color: rgb(0, 0, 0); font-family: "times new roman", "new york", times, serif; font-size: 12pt; clear: both;" data-mce-style="clear: both;"><br></div><div style="color: rgb(0, 0, 0); font-family: "times new roman", "new york", times, serif; font-size: 12pt; clear: both;" data-mce-style="clear: both;">Best regards, </div><div style="color: rgb(0, 0, 0); font-family: "times new roman", "new york", times, serif; font-size: 12pt; clear: both;" data-mce-style="clear: both;">Ritwik DAS </div></div><div style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;" data-mce-style="color: #000000; font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><div data-marker="__SIG_PRE__"><div>--- <br>=======================================<br><a href="https://www.linkedin.com/in/dasritwik/" target="_blank" rel="noopener" data-mce-href="https://www.linkedin.com/in/dasritwik/">Mr. Ritwik DAS</a> <br><a href="https://www.c2n.universite-paris-saclay.fr/en/" target="_blank" rel="noopener" data-mce-href="https://www.c2n.universite-paris-saclay.fr/en/">Centre for Nanosciences and Nanotechnologies (C2N)</a> <br><a href="https://www.cnrs.fr/" target="_blank" rel="noopener" data-mce-href="https://www.cnrs.fr/">CNRS</a> / <a href="https://www.universite-paris-saclay.fr/en" target="_blank" rel="noopener" data-mce-href="https://www.universite-paris-saclay.fr/en">Université Paris-Saclay</a> <br>Department: Physics </div><div>tel : (+33) 01 70 27 04 19 <br>10 Boulevard Thomas Gobert <br>91120 Palaiseau - Paris, FRANCE<br>== <a href="mailto:ritwik.das@c2n.upsaclay.fr" target="_blank" rel="noopener" data-mce-href="mailto:ritwik.das@c2n.upsaclay.fr">ritwik.das@c2n.upsaclay.fr</a> =================<br>== <a href="mailto:ritwik.das@universite-paris-saclay.fr" target="_blank" rel="noopener" data-mce-href="mailto:ritwik.das@universite-paris-saclay.fr">ritwik.das@universite-paris-saclay.fr</a> ==========<br><br><br></div></div></div></div></body></html>