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<p>Dear <font color="#888888"><span style="color: rgb(0, 0, 0);">Tavneet Kaur</span></font>,</p>
<p><br>
</p>
<p><span>> I have used 6.5 version of quantum espresso. </span><br>
</p>
<p><br>
</p>
<p>Ok. But please note that it is recommended to use the latest version (currently this is 6.7).</p>
<p><br>
</p>
<p><span>> I am encountering error in band.out on using spin_component = 2, </span>
<br>
</p>
<p><br>
</p>
<p>This is because your are performing a noncollinear spin-polarized calculation. In this case, you must not specify the parameter "<span>spin_component</span>" in the input file for the bands.x program.
<br>
</p>
<p><br>
</p>
<p>I also noticed that in <span>nscf.in</span> you have this:</p>
<p><span>> conv_thr = 1.0d-6</span><br>
</p>
<p>This is a too high value. Try to use something around 1.0d-10. <br>
</p>
<p><br>
</p>
<p></p>
<div>> starting_magnetization(1) = 0.5,<br>
> starting_magnetization(2) = 0.5,</div>
<div>
<div>> ATOMIC_SPECIES<br>
> La1 138.9055 La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF<br>
> La2 138.9055 La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF</div>
</div>
<div><br>
</div>
<div>Also it is not clear why do you have two sublattices of La atoms (since in your case they have the same spin polarization).
<br>
</div>
<div><br>
</div>
<div>HTH</div>
<div><br>
</div>
<div>Greetings,</div>
<div>Iurii<br>
</div>
<p></p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Tavneet Kaur <tavneetkaur001@gmail.com><br>
<b>Sent:</b> Friday, April 9, 2021 6:02:32 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] error in performing ferromagnetic LSDA+U calculation</font>
<div> </div>
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<div>Respected Sir, <br>
</div>
<div><br>
</div>
<div>I have used 6.5 version of quantum espresso. Moreover, the hubbard potential for Lanthanum atom (5d1) was not in the 6.5 qe files, so I have edited the hubbard files- set_hubbard_l.f90, set_hubbard_n.f90 and tabd.f90 for Lanthanum atom (5d1) of qe-6.5.
The compressed version of all my input and output files are attached along with this email. Kindly help me to resolve the error.
<br>
</div>
<div> <br>
<div>With Regards <br>
</div>
<font color="#888888">
<div>Tavneet Kaur</div>
<div>Research Scholar</div>
<div>Sant Longowal Institute of Engineering <br>
</div>
<div>and Technology</div>
<div>Longowal Punjab</div>
</font></div>
<div><br>
</div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Apr 9, 2021 at 8:42 PM Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br>
</div>
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<p>Can you provide all files of your calculations using Google Drive?</p>
<p><br>
</p>
<p>Please indicate which version of QE are you using and all other relevant information as explained here:
<a href="https://www.quantum-espresso.org/forum" id="gmail-m_-4495449105950683101LPlnk151852" target="_blank">
https://www.quantum-espresso.org/forum</a></p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
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<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
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<div id="gmail-m_-4495449105950683101divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" 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 Tavneet Kaur <<a href="mailto:tavneetkaur001@gmail.com" target="_blank">tavneetkaur001@gmail.com</a>><br>
<b>Sent:</b> Friday, April 9, 2021 4:53:55 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] error in performing ferromagnetic LSDA+U calculation</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>I am trying to perform LSDA+U calculation for ferromagnetic system using input<br>
</div>
<div>&system</div>
ibrav = 0,<br>
nat = 4, <br>
ntyp = 3,<br>
ecutwfc = 60, <br>
occupations = 'smearing'<br>
smearing ='marzari-vanderbilt', <br>
degauss = 0.004,<br>
starting_magnetization(1) = 0.5, <br>
starting_magnetization(2) = 0.5,<br>
noncolin = .TRUE.,<br>
<div> lspinorb = .TRUE.,</div>
<div> starting_spin_angle = .true.</div>
Hubbard_U(1) = 1.2585,<br>
Hubbard_U(2) = 1.2585,<br>
Hubbard_J0(1) = 0,<br>
<div> Hubbard_J0(2) = 0,</div>
<div>/<br>
&electrons<br>
electron_maxstep = 1000<br>
diagonalization='cg'<br>
conv_thr = 1.0d-6<br>
mixing_beta = 0.3<br>
/<br>
ATOMIC_SPECIES<br>
La1 138.9055 La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF<br>
La2 138.9055 La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF<br>
Cl 35.4527 Cl.rel-pz-n-kjpaw_psl.0.1.UPF</div>
<div><br>
</div>
<div>I am encountering error in band.out on using spin_component = 2, <br>
</div>
<div>Error in routine punch_bands (1):<br>
incorrect spin_component<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>With Regards <br>
</div>
<div>Tavneet Kaur</div>
<div>Research Scholar</div>
<div>Sant Longowal Institute of Engineering <br>
</div>
<div>and Technology</div>
<div>Longowal Punjab<br>
</div>
</div>
</div>
</div>
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