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Dear Robert, </div>
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<div class="elementToProof">I am wondering whether my input is incorrect or if this is a limitation of
<code>pw.x</code>. If the first case is true, how should I write the Hubbard card? On the other hand, if the second case is true, how should I proceed to perform the calculation correctly?</div>
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It is not implemented. To proceed, one has to implement it...</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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Paul Scherrer Institut (PSI)</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 ROBERT MIKHAIL GUZMAN ARELLANO via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, October 9, 2024 23:59<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Questios about vc-relax in DFT U+V</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear members of Quantum espresso.
<div><br>
</div>
<div>I am calculating the U and V parameters of hydrogenated graphene using <code>
hp.x</code>. As far as I know, each iteration with <code>hp.x</code> requires a prior
<code>vc-relax</code> calculation, followed by an <code>scf</code> calculation -which have the best lattice parameters- with previously defined or postulated U and V values.<br>
</div>
<div><br>
</div>
<div>My input is:</div>
<div><br>
</div>
<div> &control<br>
calculation='vc-relax',<br>
restart_mode='from_scratch',<br>
prefix='graphane',<br>
pseudo_dir = '../PP',<br>
outdir='./tmp',<br>
forc_conv_thr = 1.d-4<br>
etot_conv_thr = 1.d-6<br>
verbosity='high'<br>
max_seconds=8200000,<br>
/<br>
&system<br>
ibrav = 4,<br>
celldm(1) = 4.80066960,<br>
celldm(3) = 5.20009166,<br>
nat = 4,<br>
ntyp = 2,<br>
ecutwfc = 80.d0,<br>
ecutrho = 480.d0,<br>
occupations = 'fixed'<br>
nbnd = 8,<br>
nspin=1,<br>
/<br>
&electrons<br>
mixing_beta = 0.25d0<br>
conv_thr = 1.d-8<br>
! startingpot = 'file'<br>
! startingwfc = 'file'<br>
/<br>
&ions<br>
upscale = 100.d0,<br>
trust_radius_max = 5.d-1,<br>
trust_radius_min = 1.d-4,<br>
/<br>
&cell<br>
cell_dofree='ibrav+2Dxy'<br>
cell_dynamics='bfgs'<br>
press=0.d0<br>
press_conv_thr=0.1d0<br>
/<br>
ATOMIC_SPECIES<br>
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {angstrom}<br>
C 0.0000000000 0.0489411798 4.0736189551<br>
C 0.0000000000 1.5156118708 3.6147177498<br>
H 0.0000000000 0.0493473355 5.1835009290<br>
H 0.0000000000 1.5152618823 2.5048489230<br>
K_POINTS {automatic}<br>
12 12 1 0 0 0<br>
HUBBARD ortho-atomic<br>
V C-2P C-2P 1 1 2.8268<br>
V C-2P C-2P 2 2 2.8268<br>
V C-2P C-2P 1 2 5.d-1<br>
V C-2P C-2P 2 1 5.d-1<br>
<b>V C-2P H-1S 1 3 5.d-1<br>
V C-2P H-1S 2 4 5.d-1<br>
V C-2P C-2S 1 1 5.d-1<br>
V C-2P C-2S 1 2 5.d-1<br>
V C-2P C-2S 2 1 5.d-1<br>
V C-2P C-2S 2 2 5.d-1</b><br>
V H-1S H-1S 3 3 4.4236<br>
V H-1S H-1S 4 4 4.4236<br>
V C-2S C-2S 1 1 2.0179<br>
V C-2S C-2S 1 2 5.d-1<br>
V C-2S C-2S 2 1 5.d-1<br>
V C-2S C-2S 2 2 2.0179<br>
</div>
<div><br>
</div>
<div>I do this in order to respect the category of standard and <b>background orbitals (third column)</b>. The input starts correctly with
<code>pw.x</code>, but <code>pw.x</code> stops when it begins calculating the forces. This is the output message:<br>
</div>
<div><br>
</div>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine dprojdtau_k (1):<br>
Forces with background and ortho-atomic are not supported<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<div> </div>
<p>I am wondering whether my input is incorrect or if this is a limitation of <code>
pw.x</code>. If the first case is true, how should I write the Hubbard card? On the other hand, if the second case is true, how should I proceed to perform the calculation correctly?</p>
<div>Thank you very much. Best regards.</div>
<div> </div>
</div>
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