[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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