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</span><span style="font-family: Aptos, sans-serif; font-size: 11pt;">Kayahan,</span></div>
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I discussed this issue with Luca Binci who worked on the noncollinear DFT+U and this is what he replied: </div>
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<span style="color: rgb(36, 36, 36);">"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="color: rgb(0, 0, 0);">he first calculation can be carried out with scalar-relativistic pseudos, even if noncolin=.true. (and the flag nspin=2 should be avoided)."</span></div>
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Greetings,</div>
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Iurii</div>
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Dr. Iurii TIMROV</div>
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Tenure-track scientist</div>
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Laboratory for Materials Simulations (LMS)</div>
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Paul Scherrer Institut (PSI)</div>
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CH-5232 Villigen, Switzerland</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> 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</font>
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<p class="x_MsoNormal">Dear QE users,</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">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:</p>
<ol start="1" type="1" style="margin-top:0in">
<li class="x_MsoListParagraph" style="margin-left:0in">Run collinear SCF calculation</li><li class="x_MsoListParagraph" style="margin-left:0in">Use SCF collinear calculation density and potentials to run NSCF SOC calculations with different magnetization angles and lforcet=True and use the energy differences</li></ol>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">I used Re atom in vacuum to test the procedure and here are the inputs I use:</p>
<p class="x_MsoNormal">For step 1:</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">&CONTROL</p>
<p class="x_MsoNormal"> calculation = 'scf'</p>
<p class="x_MsoNormal"> outdir = 'pwscf_output'</p>
<p class="x_MsoNormal"> prefix = 'pwscf'</p>
<p class="x_MsoNormal"> pseudo_dir = './'</p>
<p class="x_MsoNormal"> wf_collect = .true.</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">&SYSTEM</p>
<p class="x_MsoNormal"> degauss = 0.001</p>
<p class="x_MsoNormal"> ecutwfc = 100</p>
<p class="x_MsoNormal"> ibrav = 0</p>
<p class="x_MsoNormal"> input_dft = 'pbe'</p>
<p class="x_MsoNormal"> nat = 1</p>
<p class="x_MsoNormal"> nosym = .false.</p>
<p class="x_MsoNormal"> nspin = 2</p>
<p class="x_MsoNormal"> ntyp = 1</p>
<p class="x_MsoNormal"> occupations = 'smearing'</p>
<p class="x_MsoNormal"> smearing = 'gauss'</p>
<p class="x_MsoNormal"> starting_magnetization(1) = 1</p>
<p class="x_MsoNormal"> tot_charge = 2</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">&ELECTRONS</p>
<p class="x_MsoNormal"> conv_thr = 1e-07</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">ATOMIC_SPECIES</p>
<p class="x_MsoNormal"> Re 186.2 Re.pz-spn-rrkjus_psl.1.0.0.UPF</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">ATOMIC_POSITIONS bohr</p>
<p class="x_MsoNormal"> Re -1.66168343 -0.00000189 0.00000756</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">K_POINTS automatic</p>
<p class="x_MsoNormal"> 1 1 1 0 0 0</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">CELL_PARAMETERS bohr</p>
<p class="x_MsoNormal"> 18.89726133 0.00000000 0.00000000</p>
<p class="x_MsoNormal"> 0.00000000 18.89726133 0.00000000</p>
<p class="x_MsoNormal"> 0.00000000 0.00000000 18.89726133</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">HUBBARD atomic</p>
<p class="x_MsoNormal">U Re-5d 4</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">Then for step 2, I copied the entire SCF calculation folder into another folder and modified the input file as the following:</p>
<p class="x_MsoNormal">&CONTROL</p>
<p class="x_MsoNormal"> calculation = 'nscf'</p>
<p class="x_MsoNormal"> outdir = 'pwscf_output'</p>
<p class="x_MsoNormal"> prefix = 'pwscf'</p>
<p class="x_MsoNormal"> pseudo_dir = './'</p>
<p class="x_MsoNormal"> wf_collect = .true.</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">&SYSTEM</p>
<p class="x_MsoNormal"> angle1(1) = 90</p>
<p class="x_MsoNormal"> angle2(1) = 0</p>
<p class="x_MsoNormal"> degauss = 0.001</p>
<p class="x_MsoNormal"> ecutwfc = 100</p>
<p class="x_MsoNormal"> ibrav = 0</p>
<p class="x_MsoNormal"> input_dft = 'pbe'</p>
<p class="x_MsoNormal"> lspinorb = .true.</p>
<p class="x_MsoNormal"> lforcet = .true.</p>
<p class="x_MsoNormal"> nat = 1</p>
<p class="x_MsoNormal"> nbnd = 14</p>
<p class="x_MsoNormal"> noncolin = .true.</p>
<p class="x_MsoNormal"> nosym = .true.</p>
<p class="x_MsoNormal"> ntyp = 1</p>
<p class="x_MsoNormal"> occupations = 'smearing'</p>
<p class="x_MsoNormal"> smearing = 'gauss'</p>
<p class="x_MsoNormal"> starting_magnetization(1) = 1</p>
<p class="x_MsoNormal"> tot_charge = 2</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">&ELECTRONS</p>
<p class="x_MsoNormal"> conv_thr = 1e-07</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">ATOMIC_SPECIES</p>
<p class="x_MsoNormal"> Re 186.2 Re.rel-pz-spn-rrkjus_psl.1.0.0.UPF</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">ATOMIC_POSITIONS bohr</p>
<p class="x_MsoNormal"> Re -1.66168343 -0.00000189 0.00000756</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">K_POINTS automatic</p>
<p class="x_MsoNormal"> 1 1 1 0 0 0</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">CELL_PARAMETERS bohr</p>
<p class="x_MsoNormal"> 18.89726133 0.00000000 0.00000000</p>
<p class="x_MsoNormal"> 0.00000000 18.89726133 0.00000000</p>
<p class="x_MsoNormal"> 0.00000000 0.00000000 18.89726133</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">HUBBARD atomic</p>
<p class="x_MsoNormal">U Re-5d 4</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">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.
</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Step 1 completes successfully, but the step 2 gives the following error:</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal"> Error in routine read_scf (1):</p>
<p class="x_MsoNormal"> Reading ldaU ns</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">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).</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">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).
</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">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).
</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">[1] <a href="https://gitlab.com/QEF/q-e/-/blob/f184591e9f34cfcc7767505a23977a92286e8ba6/PP/examples/ForceTheorem_example/run_example">
https://gitlab.com/QEF/q-e/-/blob/f184591e9f34cfcc7767505a23977a92286e8ba6/PP/examples/ForceTheorem_example/run_example</a></p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">Best,</p>
<p class="x_MsoNormal">Kayahan</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Dr. Kayahan Saritas</p>
<p class="x_MsoNormal"></p>
<p class="x_MsoNormal">R&D Associate, Materials Theory Group</p>
<p class="x_MsoNormal">Materials Sciences and Technology Division</p>
<p class="x_MsoNormal">Oak Ridge National Laboratory</p>
<p class="x_MsoNormal"> </p>
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