> Error in routine hp_symdnsq (1): > nwfcU<>counter 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:
> Error in routine offset_atom_wfc (1): > Hubbard manifold with zero occupations is not allowed 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. Hubbard_occ(1,1) = 0.01 or modify the occupations in the pseudo. 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: https://gitlab.com/QEF/q-e/-/merge_requests/2055 You may implement this change in your local copy of QE or wait when it is merged with the official QE version. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Mint via users <users@lists.quantum-espresso.org> Sent: Thursday, March 23, 2023 1:50:57 PM To: users Subject: [QE-users] Problem in hp.x calculation Dear QE expert, I hope this email finds you well. I am writing to seek your assistance on an issue I encountered when using the latest version of Quantum Espresso (QE) v7.2 (download in github). When I use hp.x, I get the error message: ################################ Error in routine hp_symdnsq (1): nwfcU<>counter ################################ I am confused about the cause of this error ? I would appreciate it if you could share your insights and guide me on the right path to identify and solve this error. Please let me know if you require any further information from my side. Thank you for your time and attention. Best regards, YaoSW the input is as follow ###############scf.in######################### &CONTROL title='LaH10',prefix='LaH10' calculation='scf', pseudo_dir='../pp', outdir='./', verbosity='high', tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-8, nstep=300, / &SYSTEM ibrav= 0, nat= 11, ntyp= 2, occupations = 'smearing', smearing = 'gauss', degauss = 0.02, ecutwfc = 200, ecutrho=2000 / &ELECTRONS electron_maxstep = 100, diagonalization = 'david', mixing_mode = 'plain', conv_thr = 1.0d-12, mixing_beta = 0.7d0, / &IONS ion_dynamics='bfgs', / &CELL press_conv_thr=0.1, press=3000, cell_dynamics = 'bfgs' , / ATOMIC_SPECIES La 138.9055 La.pbesol-spdfn-rrkjus_psl.1.0.0.UPF H 1.00794 H.pbesol-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS (angstrom) 3.318477017 -0.000000000 0.000000000 1.659238509 2.873885399 0.000000000 1.659238509 0.957961800 2.709525141 ATOMIC_POSITIONS (crystal) La 0.5000000000 0.5000000000 0.5000000000 H 0.1205423032 0.1205423032 0.1205423034 H 0.6383730902 0.1205423032 0.1205423034 H 0.1205423032 0.6383730902 0.1205423034 H 0.2500000000 0.2500000000 0.2500000001 H 0.8794576967 0.8794576967 0.3616269098 H 0.1205423033 0.1205423033 0.6383730902 H 0.7500000000 0.7500000000 0.7499999999 H 0.8794576968 0.3616269098 0.8794576966 H 0.3616269098 0.8794576968 0.8794576966 H 0.8794576968 0.8794576968 0.8794576966 K_POINTS {automatic} 4 4 4 0 0 0 HUBBARD {ortho-atomic} U La-4f 0.0001 V La-4f H-1s 1 3 0.0001 V La-4f H-1s 1 4 0.0001 V La-4f H-1s 1 6 0.0001 V La-4f H-1s 1 7 0.0001 V La-4f H-1s 1 9 0.0001 V La-4f H-1s 1 10 0.0001 ###############hp.in######################### &inputhp prefix = 'LaH10', outdir = './', nq1 = 2, nq2 = 2, nq3 = 2, conv_thr_chi = 1.0d-8, iverbosity = 2 num_neigh = 24 /
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