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Dear All,</div>
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I am having a problem with the <b>calculation = 'bands'</b> using HSE/QE/7.2/(NC/PAW)</div>
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<b>Error in routine aceinit0 (21):<br>
file with ACE potential not found or not readable</b></div>
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this is also the case for calculation = 'nscf', however a quick check showed that a calculation = 'scf' works with restart_mode ='restart' :</div>
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<b>Starting ACE correctly read from file</b></div>
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<b>Atomic positions and unit cell read from directory:<br>
./outdir/ml_gr.save/</b></div>
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Also, applying <b>ace=.false.</b> gives the same error message (file with ACE potential not found or not readable)</div>
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Thank you for your help<br>
Best regards<br>
Roozbeh Anvari<br>
Research Fellow, UT at Austin</div>
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&CONTROL<br>
calculation= 'scf'<br>
title='ml_gr'<br>
prefix='ml_gr'<br>
verbosity='high'<br>
restart_mode= 'from_scratch'<br>
nstep=1<br>
iprint=1<br>
tprnfor=.true.<br>
outdir='./outdir'<br>
disk_io='default'<br>
pseudo_dir='./.'<br>
forc_conv_thr=3.8d-4<br>
wf_collect = .TRUE.,<br>
tefield=.true.<br>
dipfield=.true.<br>
/<br>
&SYSTEM<br>
eamp = 0.0<br>
edir = 3<br>
emaxpos= 0.9<br>
eopreg= 0.05<br>
!---------------------------<br>
ibrav=0,<br>
nat = 11,<br>
ntyp =3 ,</div>
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ecutwfc = 65.0<br>
ecutrho = 260.0<br>
!nosym=.true.,<br>
occupations='smearing', smearing='gauss', degauss=0.005</div>
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vdw_corr='grimme-d3'<br>
!! hybrid<br>
input_dft = 'HSE',<br>
ace = .true.<br>
! occupations = 'fixed',<br>
exx_fraction = 0.25<br>
screening_parameter = 0.11<br>
assume_isolated = '2D'<br>
!!lr_cutoff = .true.<br>
nbnd = 120, <br>
nqx1 = 2, nqx2 = 2, nqx3 = 1<br>
/<br>
&ELECTRONS<br>
diagonalization = 'david'<br>
diago_full_acc = .true.<br>
mixing_mode = 'TF'<br>
mixing_beta = 0.1<br>
mixing_ndim = 8<br>
conv_thr = 1.0d-7<br>
startingwfc = 'random'<br>
electron_maxstep = 1000<br>
/</div>
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ATOMIC_SPECIES <br>
Au 196.966 Au.upf<br>
Mo 95.95 Mo.upf<br>
S 32.065 S.upf</div>
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K_POINTS automatic<br>
12 12 1 0 0 0</div>
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CELL_PARAMETERS (angstrom)<br>
3.1630320549 0.0000000000 0.0000000000<br>
-1.5815160275 2.7392661125 0.0000000000<br>
0.0000000000 0.0000000000 43.0<br>
CELL_PARAMETERS (angstrom)<br>
3.1630320549 0.0000000000 0.0000000000<br>
-1.5815160275 2.7392661125 0.0000000000<br>
0.0000000000 0.0000000000 43.0</div>
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ATOMIC_POSITIONS (angstrom)<br>
Au 0.0002207216 -0.0000525549 11.2762772601<br>
Au 0.0002928965 1.8261009898 13.4281187217<br>
Au 1.5819443155 0.9129688493 15.5289213798<br>
Au 0.0007320123 -0.0001748474 17.6776296241<br>
Mo 1.5749489860 0.9145775379 21.8725266798<br>
S 1.5748315756 -0.9115793980 20.2965429630<br>
S 1.5748341174 -0.9115790527 23.4473051122<br>
Au 0.0007973378 -0.0002058153 26.0524101206<br>
Au 0.0003557876 1.8260750034 28.1930092711<br>
Au 1.5817498189 0.9130247999 30.2962836975<br>
Au 0.0002924309 -0.0000555120 32.4477751701</div>
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