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Dear all,</div>
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I have tried to calculate the Hubbard U parameter self-consistently using hp.x code distributed with quantum-espresso software. In my calculations, the estimate of the U parameter constantly increases with each iteration. I started with a value of 0.0001 in
the 0<span class="ContentPasted0 ContentPasted1 ContentPasted2 ContentPasted5"><sup>th</sup> iteration, relaxed the structure, and ran scf calculation followed by hp.x calculation. The first estimate of the U parameter is 25.6456 eV. I ran the second iteration
with this value (relaxed the structure and ran scf.x/hp.x) and got the second estimate of 116.1282 eV. On the third iteration, U was 1073.3687 eV. I tried calculations with 'ortho-atomic' and 'atomic' projections. I tried calculations with the different starting
U. I always get the divergence of the U parameter. I am using v.6.8 version of quantum-espresso. I attached pw.in and hp.in. Am I doing something wrong? If not, what could be the reason for this behavior?</span></div>
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<span class="ContentPasted0 ContentPasted1 ContentPasted2">pw.in:</span></div>
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<span class="ContentPasted0 ContentPasted1 ContentPasted2">
<div class="ContentPasted3">&control</div>
<div class="ContentPasted3"> prefix = 'LuH'</div>
<div class="ContentPasted3"> calculation = "scf"</div>
<div class="ContentPasted3"> tprnfor = .true.</div>
<div class="ContentPasted3"> tstress = .true.</div>
<div class="ContentPasted3"> outdir='./'</div>
<div class="ContentPasted3"> pseudo_dir='/scratch/djordjedangic/LuNH/'</div>
<div class="ContentPasted3">&end</div>
<div class="ContentPasted3">&system</div>
<div class="ContentPasted3"> ibrav = 0 </div>
<div class="ContentPasted3"> nat = 4</div>
<div class="ContentPasted3"> ntyp = 2</div>
<div class="ContentPasted3"> ecutwfc = 100.0</div>
<div class="ContentPasted3"> occupations = 'smearing'</div>
<div class="ContentPasted3"> smearing = 'gaussian'</div>
<div class="ContentPasted3"> degauss = 0.015</div>
<div class="ContentPasted3"> input_dft = 'pbe'</div>
<div class="ContentPasted3"> lda_plus_u = .true.</div>
<div class="ContentPasted3"> lda_plus_u_kind = 0</div>
<div class="ContentPasted3"> U_projection_type = 'ortho-atomic'</div>
<div class="ContentPasted3"> Hubbard_U(1) = 0.0001</div>
<div class="ContentPasted3">&end</div>
<div class="ContentPasted3">&electrons</div>
<div class="ContentPasted3"> conv_thr = 1e-14</div>
<div class="ContentPasted3">&end</div>
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<div class="ContentPasted3">ATOMIC_SPECIES</div>
<div class="ContentPasted3">Lu 174.9668 Lu.upf</div>
<div class="ContentPasted3">H 1.00784 H.upf</div>
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<div class="ContentPasted3">K_POINTS automatic</div>
<div class="ContentPasted3">12 12 12 0 0 0</div>
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<div class="ContentPasted3">CELL_PARAMETERS (angstrom)</div>
<div class="ContentPasted3"> -2.494212191 -0.000000000 2.494212191</div>
<div class="ContentPasted3"> 0.000000000 2.494212191 2.494212191</div>
<div class="ContentPasted3"> -2.494212191 2.494212191 -0.000000000</div>
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<div class="ContentPasted3">ATOMIC_POSITIONS (crystal)</div>
<div class="ContentPasted3">Lu -0.0000000000 0.0000000000 -0.0000000000</div>
<div class="ContentPasted3">H 0.2500000000 0.2500000000 0.2500000000</div>
<div class="ContentPasted3">H 0.7500000000 0.7500000000 0.7500000000</div>
<div class="ContentPasted3">H 0.5000000000 0.5000000000 0.5000000000</div>
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<span class="ContentPasted0 ContentPasted1 ContentPasted2">hp.in:</span></div>
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<span class="ContentPasted0 ContentPasted1 ContentPasted2 ContentPasted4">&inputhp
<div class="ContentPasted4"> prefix = 'LuH'</div>
<div class="ContentPasted4"> outdir='./'</div>
<div class="ContentPasted4"> nq1=6</div>
<div class="ContentPasted4"> nq2=6</div>
<div class="ContentPasted4"> nq3=6</div>
<div class="ContentPasted4"> conv_thr_chi=1.0d-12 </div>
<div class="ContentPasted4">/</div>
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<span class="ContentPasted0 ContentPasted1 ContentPasted2 ContentPasted4">Kind regards,</span></div>
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<span class="ContentPasted0 ContentPasted1 ContentPasted2 ContentPasted4">Dorde<br>
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