[QE-users] HSE band calculation, ACE potential not found or not readable

[Anvari, Roozbeh]

Dear All,
I am having a problem with the calculation = 'bands'   using HSE/QE/7.2/(NC/PAW)
Error in routine aceinit0 (21):
file with ACE potential not found or not readable
this is also the case for calculation = 'nscf',  however a quick check showed that a calculation = 'scf' works with restart_mode ='restart' :
Starting ACE correctly read from file
Atomic positions and unit cell read from directory:
./outdir/ml_gr.save/
Also, applying ace=.false. gives the same error message (file with ACE potential not found or not readable)
Thank you for your help
Best regards
Roozbeh Anvari
Research Fellow, UT at Austin


&CONTROL
calculation= 'scf'
title='ml_gr'
prefix='ml_gr'
verbosity='high'
restart_mode= 'from_scratch'
nstep=1
iprint=1
tprnfor=.true.
outdir='./outdir'
disk_io='default'
pseudo_dir='./.'
forc_conv_thr=3.8d-4
wf_collect = .TRUE.,
tefield=.true.
dipfield=.true.
/
&SYSTEM
eamp = 0.0
edir = 3
emaxpos= 0.9
eopreg= 0.05
!---------------------------
ibrav=0,
nat = 11,
ntyp =3 ,
ecutwfc = 65.0
ecutrho = 260.0
!nosym=.true.,
occupations='smearing', smearing='gauss', degauss=0.005
vdw_corr='grimme-d3'
!! hybrid
input_dft = 'HSE',
ace = .true.
! occupations = 'fixed',
exx_fraction = 0.25
screening_parameter = 0.11
assume_isolated = '2D'
!!lr_cutoff = .true.
nbnd = 120,
nqx1 = 2, nqx2 = 2, nqx3 = 1
/
&ELECTRONS
diagonalization = 'david'
diago_full_acc = .true.
mixing_mode = 'TF'
mixing_beta = 0.1
mixing_ndim = 8
conv_thr = 1.0d-7
startingwfc = 'random'
electron_maxstep = 1000
/
ATOMIC_SPECIES
Au 196.966 Au.upf
Mo 95.95 Mo.upf
S 32.065 S.upf
K_POINTS automatic
12 12 1 0 0 0
CELL_PARAMETERS (angstrom)
3.1630320549 0.0000000000 0.0000000000
-1.5815160275 2.7392661125 0.0000000000
0.0000000000 0.0000000000 43.0
CELL_PARAMETERS (angstrom)
3.1630320549 0.0000000000 0.0000000000
-1.5815160275 2.7392661125 0.0000000000
0.0000000000 0.0000000000 43.0
ATOMIC_POSITIONS (angstrom)
Au 0.0002207216 -0.0000525549 11.2762772601
Au 0.0002928965 1.8261009898 13.4281187217
Au 1.5819443155 0.9129688493 15.5289213798
Au 0.0007320123 -0.0001748474 17.6776296241
Mo 1.5749489860 0.9145775379 21.8725266798
S 1.5748315756 -0.9115793980 20.2965429630
S 1.5748341174 -0.9115790527 23.4473051122
Au 0.0007973378 -0.0002058153 26.0524101206
Au 0.0003557876 1.8260750034 28.1930092711
Au 1.5817498189 0.9130247999 30.2962836975
Au 0.0002924309 -0.0000555120 32.4477751701


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