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<p>Dear Ritwik,</p>
<p><br>
</p>
<p>Indeed, in QE v7.2 the HP code does not support noncollinear spin polarization including SOC. However, soon it will be available (stay tuned).</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Ritwik Das <ritwik.das@c2n.upsaclay.fr><br>
<b>Sent:</b> Sunday, May 21, 2023 3:22:24 PM<br>
<b>To:</b> users@lists.quantum-espresso.org; Iurii TIMROV<br>
<b>Subject:</b> [DFT+U] HP code: Noncollinear SOC</font>
<div> </div>
</div>
<div>
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt; color: #000000">
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<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>
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=======================================<br>
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