[QE-users] Problem in hp.x calculation

Mint 1223267256 at qq.com
Thu Mar 23 13:50:57 CET 2023


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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