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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