[QE-users] Problem in hp.x calculation

[Iurii TIMROV]

> 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-bounces at lists.quantum-espresso.org> on behalf of Mint via users <users at 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
/

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230327/99faaef6/attachment.html>