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<p class="MsoNormal"><span style="font-size:11.0pt">Hello Iurii, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thanks for checking in with Luca, I appreciate it.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">“</span><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:#242424">As long as the ground state total energy is the same</span><span style="font-size:11.0pt"> …“
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I am guessing he meant that the ground state energy of collinear (with scalar rel. pp) (#1) should be equal to non-collinear (again with scalar rel.) (#2). We can hope that these two calculations can give
the same total energy, but magnetic anisotropy energy can sometimes be on the order of
<i>micro</i> eV, therefore in my opinion there can be some potential to bias the calculations following that route considering the very small energy scale.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">“</span><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:#242424">T</span><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black">he first calculation can be carried
out with scalar-relativistic pseudos, even if noncolin=.true. (and the flag nspin=2 should be avoided).”<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black">I agree that the calculations will “run” following this route, but it would need to be tested (maybe at the limit of very small u to approach PBE) to see if the
results make sense. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Kayahan<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><b><span style="color:black">From:
</span></b><span style="color:black">Timrov Iurii <iurii.timrov@psi.ch><br>
<b>Date: </b>Friday, November 15, 2024 at 4:13</span><span style="font-family:"Arial",sans-serif;color:black"> </span><span style="color:black">AM<br>
<b>To: </b>users@lists.quantum-espresso.org <users@lists.quantum-espresso.org>, Saritas, Kayahan <saritask@ornl.gov><br>
<b>Subject: </b>[EXTERNAL] Re: Magnetic force theorem in DFT+U formalism<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black">Dear </span><span style="font-size:11.0pt;color:black">Kayahan,</span><span style="color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;color:black">I discussed this issue with Luca Binci who worked on the noncollinear DFT+U and this is what he replied: <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:#242424"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:#242424">"As long as the ground state total energy is the same, running the first calculation with noncolin=.true. (and specifying angle(1) and angle(2)) should bypass
the problem. The alternative would be modifying the code, but that requires more time. T</span><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black">he first calculation can be carried out with scalar-relativistic pseudos, even if noncolin=.true.
(and the flag nspin=2 should be avoided)."</span><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black">Greetings,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.5pt;font-family:"Segoe UI",sans-serif;color:black">Iurii<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:#666666">----------------------------------------------------------<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:#666666">Dr. Iurii TIMROV<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:#666666">Tenure-track scientist<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:#666666">Laboratory for Materials Simulations (LMS)<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:#666666">Paul Scherrer Institut (PSI)<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:#666666">CH-5232 Villigen, Switzerland<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:#666666">+41 56 310 62 14<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black"><a href="https://urldefense.us/v2/url?u=https-3A__www.psi.ch_en_lms_people_iurii-2Dtimrov&d=DwMFAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=m4gnbzeZqDqKb9gUts2smy4wU3AKr019Jj7aBnXZaGk&m=2Cg3XKbv2mpIYFin5IEOzMwtA2PUxX3xkqi-7V5OtdLfzkrGCv1nq3VmpAAUcuG7&s=FylhNMbQHPSCPxrWpvUkZiTWDQXq1UU0RSylXvNkpYY&e=" target="_blank">https://www.psi.ch/en/lms/people/iurii-timrov</a><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> users <users-bounces@lists.quantum-espresso.org> on behalf of Saritas,
Kayahan via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, November 13, 2024 20:36<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Magnetic force theorem in DFT+U formalism</span> <o:p>
</o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="xmsonormal">Dear QE users,<o:p></o:p></p>
<p class="xmsonormal">I am trying to run the Force theorem example (see [1] below for the link) with DFT+U. The original example is using PBE. The calculation procedure is the following:<o:p></o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="xmsolistparagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Run collinear SCF calculation<o:p></o:p></li><li class="xmsolistparagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Use SCF collinear calculation density and potentials to run NSCF SOC calculations with different magnetization angles and lforcet=True and use the energy differences<o:p></o:p></li></ol>
<p class="xmsonormal">I used Re atom in vacuum to test the procedure and here are the inputs I use:<o:p></o:p></p>
<p class="xmsonormal">For step 1:<o:p></o:p></p>
<p class="xmsonormal">&CONTROL<o:p></o:p></p>
<p class="xmsonormal"> calculation = 'scf'<o:p></o:p></p>
<p class="xmsonormal"> outdir = 'pwscf_output'<o:p></o:p></p>
<p class="xmsonormal"> prefix = 'pwscf'<o:p></o:p></p>
<p class="xmsonormal"> pseudo_dir = './'<o:p></o:p></p>
<p class="xmsonormal"> wf_collect = .true.<o:p></o:p></p>
<p class="xmsonormal">/<o:p></o:p></p>
<p class="xmsonormal">&SYSTEM<o:p></o:p></p>
<p class="xmsonormal"> degauss = 0.001<o:p></o:p></p>
<p class="xmsonormal"> ecutwfc = 100<o:p></o:p></p>
<p class="xmsonormal"> ibrav = 0<o:p></o:p></p>
<p class="xmsonormal"> input_dft = 'pbe'<o:p></o:p></p>
<p class="xmsonormal"> nat = 1<o:p></o:p></p>
<p class="xmsonormal"> nosym = .false.<o:p></o:p></p>
<p class="xmsonormal"> nspin = 2<o:p></o:p></p>
<p class="xmsonormal"> ntyp = 1<o:p></o:p></p>
<p class="xmsonormal"> occupations = 'smearing'<o:p></o:p></p>
<p class="xmsonormal"> smearing = 'gauss'<o:p></o:p></p>
<p class="xmsonormal"> starting_magnetization(1) = 1<o:p></o:p></p>
<p class="xmsonormal"> tot_charge = 2<o:p></o:p></p>
<p class="xmsonormal">/<o:p></o:p></p>
<p class="xmsonormal">&ELECTRONS<o:p></o:p></p>
<p class="xmsonormal"> conv_thr = 1e-07<o:p></o:p></p>
<p class="xmsonormal">/<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">ATOMIC_SPECIES<o:p></o:p></p>
<p class="xmsonormal"> Re 186.2 Re.pz-spn-rrkjus_psl.1.0.0.UPF<o:p></o:p></p>
<p class="xmsonormal">ATOMIC_POSITIONS bohr<o:p></o:p></p>
<p class="xmsonormal"> Re -1.66168343 -0.00000189 0.00000756<o:p></o:p></p>
<p class="xmsonormal">K_POINTS automatic<o:p></o:p></p>
<p class="xmsonormal"> 1 1 1 0 0 0<o:p></o:p></p>
<p class="xmsonormal">CELL_PARAMETERS bohr<o:p></o:p></p>
<p class="xmsonormal"> 18.89726133 0.00000000 0.00000000<o:p></o:p></p>
<p class="xmsonormal"> 0.00000000 18.89726133 0.00000000<o:p></o:p></p>
<p class="xmsonormal"> 0.00000000 0.00000000 18.89726133<o:p></o:p></p>
<p class="xmsonormal">HUBBARD atomic<o:p></o:p></p>
<p class="xmsonormal">U Re-5d 4<o:p></o:p></p>
<p class="xmsonormal">Then for step 2, I copied the entire SCF calculation folder into another folder and modified the input file as the following:<o:p></o:p></p>
<p class="xmsonormal">&CONTROL<o:p></o:p></p>
<p class="xmsonormal"> calculation = 'nscf'<o:p></o:p></p>
<p class="xmsonormal"> outdir = 'pwscf_output'<o:p></o:p></p>
<p class="xmsonormal"> prefix = 'pwscf'<o:p></o:p></p>
<p class="xmsonormal"> pseudo_dir = './'<o:p></o:p></p>
<p class="xmsonormal"> wf_collect = .true.<o:p></o:p></p>
<p class="xmsonormal">/<o:p></o:p></p>
<p class="xmsonormal">&SYSTEM<o:p></o:p></p>
<p class="xmsonormal"> angle1(1) = 90<o:p></o:p></p>
<p class="xmsonormal"> angle2(1) = 0<o:p></o:p></p>
<p class="xmsonormal"> degauss = 0.001<o:p></o:p></p>
<p class="xmsonormal"> ecutwfc = 100<o:p></o:p></p>
<p class="xmsonormal"> ibrav = 0<o:p></o:p></p>
<p class="xmsonormal"> input_dft = 'pbe'<o:p></o:p></p>
<p class="xmsonormal"> lspinorb = .true.<o:p></o:p></p>
<p class="xmsonormal"> lforcet = .true.<o:p></o:p></p>
<p class="xmsonormal"> nat = 1<o:p></o:p></p>
<p class="xmsonormal"> nbnd = 14<o:p></o:p></p>
<p class="xmsonormal"> noncolin = .true.<o:p></o:p></p>
<p class="xmsonormal"> nosym = .true.<o:p></o:p></p>
<p class="xmsonormal"> ntyp = 1<o:p></o:p></p>
<p class="xmsonormal"> occupations = 'smearing'<o:p></o:p></p>
<p class="xmsonormal"> smearing = 'gauss'<o:p></o:p></p>
<p class="xmsonormal"> starting_magnetization(1) = 1<o:p></o:p></p>
<p class="xmsonormal"> tot_charge = 2<o:p></o:p></p>
<p class="xmsonormal">/<o:p></o:p></p>
<p class="xmsonormal">&ELECTRONS<o:p></o:p></p>
<p class="xmsonormal"> conv_thr = 1e-07<o:p></o:p></p>
<p class="xmsonormal">/<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">ATOMIC_SPECIES<o:p></o:p></p>
<p class="xmsonormal"> Re 186.2 Re.rel-pz-spn-rrkjus_psl.1.0.0.UPF<o:p></o:p></p>
<p class="xmsonormal">ATOMIC_POSITIONS bohr<o:p></o:p></p>
<p class="xmsonormal"> Re -1.66168343 -0.00000189 0.00000756<o:p></o:p></p>
<p class="xmsonormal">K_POINTS automatic<o:p></o:p></p>
<p class="xmsonormal"> 1 1 1 0 0 0<o:p></o:p></p>
<p class="xmsonormal">CELL_PARAMETERS bohr<o:p></o:p></p>
<p class="xmsonormal"> 18.89726133 0.00000000 0.00000000<o:p></o:p></p>
<p class="xmsonormal"> 0.00000000 18.89726133 0.00000000<o:p></o:p></p>
<p class="xmsonormal"> 0.00000000 0.00000000 18.89726133<o:p></o:p></p>
<p class="xmsonormal">HUBBARD atomic<o:p></o:p></p>
<p class="xmsonormal">U Re-5d 4<o:p></o:p></p>
<p class="xmsonormal">Notice, that between step 1 and 2 parameters in the &CONTROL and &SYSTEM cards are different and step 1 uses a scalar relativistic potential, while step 2 uses full relativistic potential from pslibrary.
<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">Step 1 completes successfully, but the step 2 gives the following error:<o:p></o:p></p>
<p class="xmsonormal"> Error in routine read_scf (1):<o:p></o:p></p>
<p class="xmsonormal"> Reading ldaU ns<o:p></o:p></p>
<p class="xmsonormal">I used QE 7.4 to run these calculations. Both step 1 and step 2 are completed without any error if I use PBE only (no hubbard-U).<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">I am suspecting that the error is because in the NSCF-SOC calculation expects a Hubbard calculation manifold double in size (10x10 in noncollinear vs 5x5 in collinear in d-orbitals).
<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">I am not sure if there are any fundamental reasons why the force theorem would not work in DFT+U formalism, because the above examples work when Hubbard-U is disabled (PBE only).
<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">[1] <a href="https://urldefense.us/v2/url?u=https-3A__gitlab.com_QEF_q-2De_-2D_blob_f184591e9f34cfcc7767505a23977a92286e8ba6_PP_examples_ForceTheorem-5Fexample_run-5Fexample&d=DwMFAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=m4gnbzeZqDqKb9gUts2smy4wU3AKr019Jj7aBnXZaGk&m=2Cg3XKbv2mpIYFin5IEOzMwtA2PUxX3xkqi-7V5OtdLfzkrGCv1nq3VmpAAUcuG7&s=2z-aed_dR5xWLrtTaJvSl2HABwNNihVi2QfCpTWM-7s&e=">
https://gitlab.com/QEF/q-e/-/blob/f184591e9f34cfcc7767505a23977a92286e8ba6/PP/examples/ForceTheorem_example/run_example</a><o:p></o:p></p>
<p class="xmsonormal">Best,<o:p></o:p></p>
<p class="xmsonormal">Kayahan<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">Dr. Kayahan Saritas<o:p></o:p></p>
<p class="xmsonormal">R&D Associate, Materials Theory Group<o:p></o:p></p>
<p class="xmsonormal">Materials Sciences and Technology Division<o:p></o:p></p>
<p class="xmsonormal">Oak Ridge National Laboratory<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
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