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<div>> Error in routine hp_symdnsq (1):<br>
> nwfcU<>counter<br>
<br>
I do not manage to reproduce this error using your input files. When I use QE7.2rc and pseudos from the PSlibrary 1.0.0 I obtain the following:<br>
<br>
> Error in routine offset_atom_wfc (1):<br>
> Hubbard manifold with zero occupations is not allowed<br>
<br>
This is ok because QE does not allow to apply +U to empty states. But if you still want to apply +U to La-4f states you can specify small occupations for La-4f states in the input file e.g. <span>Hubbard_occ(1,1) = 0.01 or modify the occupations in the pseudo</span>.
In the former case, the PW calculation finishes with success but the then for the HP calculation I obtain the same problem as you reported above. We investigated the HP code and found that there is a small bug. We fixed it. Here is the merge request:</div>
<div><a href="https://gitlab.com/QEF/q-e/-/merge_requests/2055" class="OWAAutoLink" id="LPlnk776648">https://gitlab.com/QEF/q-e/-/merge_requests/2055</a></div>
<div>You may implement this change in your local copy of QE or wait when it is merged with the official QE version.<br>
</div>
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<p><span style="font-family: Constantia, "Hoefler Text", serif;">Iurii</span><br>
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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 Mint via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, March 23, 2023 1:50:57 PM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] Problem in hp.x calculation</font>
<div> </div>
</div>
<div>
<div>
<div>Dear QE expert,</div>
<div><br>
</div>
<div>I hope this email finds you well. I am writing to seek your assistance on an </div>
<div>issue I encountered when using the latest version of Quantum Espresso (QE) </div>
<div>v7.2 (download in github). When I use hp.x, I get the error message:</div>
<div><br>
</div>
<div>################################</div>
<div> Error in routine hp_symdnsq (1):</div>
<div> nwfcU<>counter</div>
<div>################################</div>
<div><br>
</div>
<div>I am confused about the cause of this error ? I would appreciate it if you could</div>
<div> share your insights and guide me on the right path to identify and solve this error.</div>
<div> Please let me know if you require any further information from my side.</div>
<div><br>
</div>
<div>Thank you for your time and attention.</div>
<div><br>
</div>
<div>Best regards,</div>
<div><br>
</div>
<div>YaoSW</div>
<div><br>
</div>
<div>the input is as follow</div>
<div><br>
</div>
<div>###############scf.in#########################</div>
<div>&CONTROL</div>
<div> title='LaH10',prefix='LaH10'</div>
<div> calculation='scf', pseudo_dir='../pp', outdir='./', verbosity='high',</div>
<div> tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-8, nstep=300,</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav= 0, nat= 11, ntyp= 2, </div>
<div> occupations = 'smearing', smearing = 'gauss', degauss = 0.02,</div>
<div> ecutwfc = 200, ecutrho=2000</div>
<div><br>
</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 100,</div>
<div> diagonalization = 'david',</div>
<div> mixing_mode = 'plain',</div>
<div> conv_thr = 1.0d-12,</div>
<div> mixing_beta = 0.7d0,</div>
<div>/</div>
<div>&IONS</div>
<div> ion_dynamics='bfgs',</div>
<div>/</div>
<div>&CELL</div>
<div> press_conv_thr=0.1,</div>
<div> press=3000,</div>
<div> cell_dynamics = 'bfgs' ,</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> La 138.9055 La.pbesol-spdfn-rrkjus_psl.1.0.0.UPF</div>
<div> H 1.00794 H.pbesol-rrkjus_psl.1.0.0.UPF</div>
<div><br>
</div>
<div>CELL_PARAMETERS (angstrom)</div>
<div> 3.318477017 -0.000000000 0.000000000</div>
<div> 1.659238509 2.873885399 0.000000000</div>
<div> 1.659238509 0.957961800 2.709525141</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS (crystal)</div>
<div>La 0.5000000000 0.5000000000 0.5000000000</div>
<div>H 0.1205423032 0.1205423032 0.1205423034</div>
<div>H 0.6383730902 0.1205423032 0.1205423034</div>
<div>H 0.1205423032 0.6383730902 0.1205423034</div>
<div>H 0.2500000000 0.2500000000 0.2500000001</div>
<div>H 0.8794576967 0.8794576967 0.3616269098</div>
<div>H 0.1205423033 0.1205423033 0.6383730902</div>
<div>H 0.7500000000 0.7500000000 0.7499999999</div>
<div>H 0.8794576968 0.3616269098 0.8794576966</div>
<div>H 0.3616269098 0.8794576968 0.8794576966</div>
<div>H 0.8794576968 0.8794576968 0.8794576966</div>
<div><br>
</div>
<div>K_POINTS {automatic}</div>
<div> 4 4 4 0 0 0</div>
<div><br>
</div>
<div>HUBBARD {ortho-atomic}</div>
<div> U La-4f 0.0001</div>
<div> V La-4f H-1s 1 3 0.0001</div>
<div> V La-4f H-1s 1 4 0.0001</div>
<div> V La-4f H-1s 1 6 0.0001</div>
<div> V La-4f H-1s 1 7 0.0001</div>
<div> V La-4f H-1s 1 9 0.0001</div>
<div> V La-4f H-1s 1 10 0.0001</div>
<div><br>
</div>
<div>###############hp.in#########################</div>
<div>&inputhp</div>
<div> prefix = 'LaH10',</div>
<div> outdir = './',</div>
<div> nq1 = 2, nq2 = 2, nq3 = 2,</div>
<div> conv_thr_chi = 1.0d-8,</div>
<div> iverbosity = 2</div>
<div> num_neigh = 24</div>
<div>/</div>
</div>
<div><br>
</div>
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