<div dir="ltr"><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Thanks for your reply lurii</div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">I want to do SOC+U calculation and in my input file i have already given lda_plus_u_kind = 1 but it shows forces in lda+u are not implemented. So what should I change in my system and electron card to perform SOC+U calculations ? </div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="garamond, times new roman, serif">Best Regards,</font><div><font face="garamond, times new roman, serif">Soumyakanta Panda</font></div><div><font face="garamond, times new roman, serif">Research Scholar</font></div><div><font face="garamond, times new roman, serif">Nano Magnetism and Magnetic Materials Laboratory</font></div><div><font face="garamond, times new roman, serif">IIT Bhubaneswar </font></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 22, 2020 at 4:08 PM Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
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<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif">Dear Soumyakanta Panda,</font></p>
<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif"><br>
</font></p>
<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif">Hubbard forces are implemented for the case
<span>lda_plus_u_kind = 0 (and 2), but it contains neither SOC nor the noncollinear case.</span></font></p>
<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif"><span><br>
</span></font></p>
<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif"><span>If you really need SOC, then you need to use <font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif"><span>lda_plus_u_kind
= 1, and</span></font> maybe you can try to compute forces with finite differences?</span></font></p>
<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif"><span><br>
</span></font></p>
<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif"><span>Greetings,</span></font></p>
<p><font style="font-family:garamond,"times new roman",serif,serif,EmojiFont" face="garamond,times new roman,serif"><span>Iurii</span></font><br>
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<div id="gmail-m_-2080915774505841308divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> SOUMYAKANTA PANDA <<a href="mailto:sp57@iitbbs.ac.in" target="_blank">sp57@iitbbs.ac.in</a>><br>
<b>Sent:</b> Tuesday, December 22, 2020 11:25:32 AM<br>
<b>To:</b> Iurii TIMROV<br>
<b>Cc:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Error regarding LDA+U+SOC calculation</font>
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<div class="gmail_default" style="font-family:garamond,"times new roman",serif;font-size:large">
Dear</div>
<div class="gmail_default" style="font-family:garamond,"times new roman",serif;font-size:large">
I want to run the scf with LDA+U+SOC but unfortunately it shows forces are not implemented yet with LDA+U. Here i am attaching my input file kindly suggest me the changes that i need to do.</div>
<div class="gmail_default" style="font-family:garamond,"times new roman",serif;font-size:large">
<span style="font-family:Arial,Helvetica,sans-serif;font-size:small">&control</span></div>
calculation = 'scf'<br>
prefix = 'Smo1_Sio1'<br>
tprnfor = .true.<br>
pseudo_dir = './',<br>
outdir= './out60/'<br>
verbosity = 'high'<br>
forc_conv_thr = 1.0D-3<br>
/<br>
&system<br>
ibrav = 0,<br>
nat = 20,<br>
ntyp = 6,<br>
noncolin = .true.<br>
lspinorb = .true.<br>
starting_magnetization(3) = 0.5,<br>
starting_magnetization(4) = 0.5,<br>
starting_magnetization(5) = -0.5,<br>
starting_magnetization(6) = -0.5,<br>
lda_plus_u = .true.<br>
lda_plus_u_kind = 1,<br>
Hubbard_U(3) = 2.0,<br>
Hubbard_U(4) = 2.0,<br>
Hubbard_U(5) = 3.0,<br>
Hubbard_U(6) = 3.0,<br>
ecutwfc = 60.0<br>
ecutrho = 500.0<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
degauss = 0.01<br>
/<br>
&electrons<br>
mixing_mode = 'plain',<br>
mixing_beta = 0.1,<br>
conv_thr = 1.D-4,<br>
electron_maxstep = 500,
<div>/<br>
ATOMIC_SPECIES<br>
Sr 87.62 Sr.rel-pz-spn-kjpaw_psl.1.0.0.UPF<br>
O 15.99 O.rel-pz-n-kjpaw_psl.0.1.UPF<br>
Ir1 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF<br>
Ir2 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF<br>
Mn1 54.938 Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF<br>
Mn2 54.938 Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF<br>
CELL_PARAMETERS {angstrom}<br>
5.51 0.0 0.0<br>
0.0 5.51 0.0<br>
0.0 0.0 7.74<br>
ATOMIC_POSITIONS {angstrom}<br>
Sr 0.000000000 0.000000000 0.144579818<br>
Sr 2.754999950 2.754999950 0.144579818<br>
Sr 2.754999950 2.754999950 3.725419606<br>
Sr 0.000000000 0.000000000 3.725419606<br>
O 2.754999950 0.000000000 0.041776532<br>
O 0.000000000 2.754999950 0.041779727<br>
O 1.377499975 1.377499975 1.934999712<br>
O 4.132499843 4.132499843 1.934999712<br>
O 4.132499843 1.377499975 1.934999712<br>
O 1.377499975 4.132499843 1.934999712<br>
O 1.377499975 1.377499975 5.804998906<br>
O 4.132499843 4.132499843 5.804998906<br>
O 4.132499843 1.377499975 5.804998906<br>
O 1.377499975 4.132499843 5.804998906<br>
O 2.754999950 0.000000000 3.828222892<br>
O 0.000000000 2.754999950 3.828219697<br>
Mn1 2.754999950 0.000000000 1.934999712<br>
Mn2 0.000000000 2.754999950 1.934999712<br>
Ir1 2.754999950 0.000000000 5.804998906<br>
Ir2 0.000000000 2.754999950 5.804998906<br>
K_POINTS {automatic}<br>
4 4 4 0 0 0</div>
<div><br>
<div>
<div dir="ltr">
<div dir="ltr"><font face="garamond, times new roman, serif">Best Regards,</font>
<div><font face="garamond, times new roman, serif">Soumyakanta Panda</font></div>
<div><font face="garamond, times new roman, serif">Research Scholar</font></div>
<div><font face="garamond, times new roman, serif">Nano Magnetism and Magnetic Materials Laboratory</font></div>
<div><font face="garamond, times new roman, serif">IIT Bhubaneswar </font></div>
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<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Dec 22, 2020 at 3:45 PM Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
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<p>Please add your name and affiliation when posting on this forum: <a href="https://www.quantum-espresso.org/forum" id="gmail-m_-2080915774505841308gmail-m_-3532701241478519915LPlnk621540" target="_blank">
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<p><br>
</p>
<p></p>
<div>> It shows - " forces in full LDA+U scheme are not yet implemented". <br>
</div>
<p></p>
<p><br>
</p>
<p>This is not an error. I think that from the message above it is clear enough why you cannot computed forces with DFT+U+SOC.<br>
</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
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<div id="gmail-m_-2080915774505841308gmail-m_-3532701241478519915divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of SOUMYAKANTA PANDA via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Sent:</b> Tuesday, December 22, 2020 7:44:50 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Error regarding LDA+U+SOC calculation</font>
<div> </div>
</div>
<div>
<div dir="auto">Dear Quantum espresso community
<div dir="auto"><br>
<div dir="auto">I found an error while doing scf with spin orbit coupling and Hubbard interaction with LDA potential.</div>
<div dir="auto">It shows - " forces in full LDA+U scheme are not yet implemented". </div>
<div dir="auto">I have added noncoline =.true. along with lspinorb =.true. and lda_plus_u_kind =1. In my input file but getting error in the output file.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Kindly suggest me something to get rid of this kind of error.</div>
</div>
</div>
<br>
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