[QE-users] Problem in hp.x calculation

Mint via users Thu, 23 Mar 2023 05:52:00 -0700

Dear QE expert,


I hope this email finds you well. I am writing to seek your assistance on 
an&nbsp;
issue I encountered when using the latest version of Quantum Espresso (QE)&nbsp;
v7.2 (download in github). When I use hp.x, I get the error message:


################################
&nbsp; &nbsp; &nbsp; &nbsp;Error in routine hp_symdnsq (1):
&nbsp; &nbsp; &nbsp; &nbsp;nwfcU<&gt;counter
################################


I am confused about the cause of this error ? I would appreciate it if you could
&nbsp;share your insights and guide me on the right path to identify and solve 
this error.
&nbsp;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#########################
&amp;CONTROL
&nbsp; title='LaH10',prefix='LaH10'
&nbsp; calculation='scf', pseudo_dir='../pp', outdir='./', verbosity='high',
&nbsp; tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-8, nstep=300,
/
&amp;SYSTEM
&nbsp; ibrav= 0, nat= 11, ntyp= 2,&nbsp;
&nbsp; occupations = 'smearing', smearing = 'gauss', degauss = 0.02,
&nbsp; ecutwfc = 200,&nbsp; ecutrho=2000


/
&amp;ELECTRONS
&nbsp; electron_maxstep = 100,
&nbsp; diagonalization = 'david',
&nbsp; mixing_mode = 'plain',
&nbsp; conv_thr = 1.0d-12,
&nbsp; mixing_beta = 0.7d0,
/
&amp;IONS
&nbsp; &nbsp; ion_dynamics='bfgs',
/
&amp;CELL
&nbsp; press_conv_thr=0.1,
&nbsp; press=3000,
&nbsp; cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
&nbsp; La 138.9055 La.pbesol-spdfn-rrkjus_psl.1.0.0.UPF
&nbsp; H 1.00794 H.pbesol-rrkjus_psl.1.0.0.UPF


CELL_PARAMETERS (angstrom)
&nbsp; &nbsp;3.318477017&nbsp; -0.000000000&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;1.659238509&nbsp; &nbsp;2.873885399&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;1.659238509&nbsp; &nbsp;0.957961800&nbsp; &nbsp;2.709525141


ATOMIC_POSITIONS (crystal)
La&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.5000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 0.5000000000&nbsp; &nbsp; &nbsp; &nbsp; 0.5000000000
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1205423032&nbsp; &nbsp; 
&nbsp; &nbsp; 0.1205423032&nbsp; &nbsp; &nbsp; &nbsp; 0.1205423034
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6383730902&nbsp; &nbsp; 
&nbsp; &nbsp; 0.1205423032&nbsp; &nbsp; &nbsp; &nbsp; 0.1205423034
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1205423032&nbsp; &nbsp; 
&nbsp; &nbsp; 0.6383730902&nbsp; &nbsp; &nbsp; &nbsp; 0.1205423034
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2500000000&nbsp; &nbsp; 
&nbsp; &nbsp; 0.2500000000&nbsp; &nbsp; &nbsp; &nbsp; 0.2500000001
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8794576967&nbsp; &nbsp; 
&nbsp; &nbsp; 0.8794576967&nbsp; &nbsp; &nbsp; &nbsp; 0.3616269098
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1205423033&nbsp; &nbsp; 
&nbsp; &nbsp; 0.1205423033&nbsp; &nbsp; &nbsp; &nbsp; 0.6383730902
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7500000000&nbsp; &nbsp; 
&nbsp; &nbsp; 0.7500000000&nbsp; &nbsp; &nbsp; &nbsp; 0.7499999999
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8794576968&nbsp; &nbsp; 
&nbsp; &nbsp; 0.3616269098&nbsp; &nbsp; &nbsp; &nbsp; 0.8794576966
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3616269098&nbsp; &nbsp; 
&nbsp; &nbsp; 0.8794576968&nbsp; &nbsp; &nbsp; &nbsp; 0.8794576966
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8794576968&nbsp; &nbsp; 
&nbsp; &nbsp; 0.8794576968&nbsp; &nbsp; &nbsp; &nbsp; 0.8794576966


K_POINTS {automatic}
&nbsp; 4 4 4 0 0 0


HUBBARD {ortho-atomic}
&nbsp; U La-4f 0.0001
&nbsp; V La-4f H-1s 1 3 0.0001
&nbsp; V La-4f H-1s 1 4 0.0001
&nbsp; V La-4f H-1s 1 6 0.0001
&nbsp; V La-4f H-1s 1 7 0.0001
&nbsp; V La-4f H-1s 1 9 0.0001
&nbsp; V La-4f H-1s 1 10 0.0001


###############hp.in#########################
&amp;inputhp
&nbsp; &nbsp;prefix = 'LaH10',
&nbsp; &nbsp;outdir = './',
&nbsp; &nbsp;nq1 = 2, nq2 = 2, nq3 = 2,
&nbsp; &nbsp;conv_thr_chi = 1.0d-8,
&nbsp; &nbsp;iverbosity = 2
&nbsp; &nbsp;num_neigh = 24
/

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[QE-users] Problem in hp.x calculation

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