Hello Maria, PAW os a generalisation of USPP, and it is not implement either. Kind regards
On August 14, 2024 12:17:31 PM GMT+02:00, "Maria Francisca Coelho Queirós" <[email protected]> wrote: >Dear QE Members, > >I have been trying to calculate the dielectric constant for my system >(Pr2O2SO4) using epsilon.x. >First I performed a self consistent field calculation with the input below and >then when I performed the epsilon.x calculation it crashes and the error >reported below comes up: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine grid_build (1): > USPP are not implemented > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >I am making this question cause my pseudopotential are not USPP and I am not >understanding if I need to use a specific type of pseudopotentials to compute >the dielectric constant. > >As presented below, the pseudopotentials that I used are: > Pr Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF > O O.pbe-n-kjpaw_psl.1.0.0.UPF > S S.pbe-n-kjpaw_psl.1.0.0.UPF > >pw.x input >&CONTROL > calculation = 'scf' > etot_conv_thr = 9.0000000000d-05 > forc_conv_thr = 1.0000000000d-04 > outdir = './tmp' > prefix = 'I_42m' > pseudo_dir = '/home/udp/udp496661/workdir/francisca' > tprnfor = .true. > tstress = .true. > !verbosity = 'high' > !restart_mode ='restart' >/ >&SYSTEM > !degauss = 0.001 > ecutwfc = 116 > ecutrho = 696 > ibrav = 0 > nat = 9 > nosym = .TRUE. > noinv = .TRUE. > nspin = 2 > ntyp = 3 > occupations = 'fixed' > !smearing ='mp' > !starting_magnetization(2) = 5.3846153846d-01 > tot_magnetization = 4.00 > nbnd=170 >/ >&ELECTRONS > conv_thr = 1.8000000000d-12 > electron_maxstep = 500 > mixing_beta = 0.4 >/ >&ions > !ion_dynamics = 'bfgs' > ion_dynamics='damp' >/ >&CELL > cell_dynamics='damp-w' > !cell_dynamics='bfgs' >/ >ATOMIC_SPECIES > Pr 140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF > O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF > S 32.06500 S.pbe-n-kjpaw_psl.1.0.0.UPF >ATOMIC_POSITIONS (crystal) > Pr 0.3258212686999999 0.3258212686999999 0.0000000000000000 > Pr 0.6741787312999999 0.6741787312999998 0.0000000000000000 > O 0.7357114260499997 0.7357114260499997 0.5913452615999998 > O 0.1443661644499998 0.1443661644499998 0.4086547384000001 > O 0.2642885739500001 0.8556338355499997 0.9999999999999999 > O 0.8556338355499999 0.2642885739500000 0.0000000000000000 > O 0.7499999999999999 0.2499999999999999 0.4999999999999999 > O 0.2499999999999999 0.7499999999999998 0.4999999999999999 > S 0.0000000000000000 0.0000000000000000 0.0000000000000000 > >CELL_PARAMETERS bohr > -3.9298119501847033 3.9298119501847033 13.8770948067625959 > 3.9298119501847033 -3.9298119501847020 13.8770948067625959 > 3.9298119501847033 3.9298119501847020 -13.8770948067625959 >K_POINTS {crystal_b} >7 > 0.0000000000 0.0000000000 0.0000000000 4.629630e-03 !Gamma > 0.0000000000 0.0000000000 0.5000000000 4.629630e-03 !X > 0.2500000000 0.2500000000 0.2500000000 4.629630e-03 !P > 0.0000000000 0.5000000000 0.0000000000 4.629630e-03 !N > 0.0000000000 0.0000000000 0.0000000000 4.629630e-03 !Gamma > 0.5000000000 0.5000000000 -0.5000000000 4.629630e-03 !M > 0.2700487101 0.7299512899 -0.2700487101 4.629630e-03 !S > >epsilon.x input >&inputpp > outdir = './tmp' > prefix = 'I_42m' > calculation = 'eps' >/ > >&energy_grid > smeartype = "gauss" > intersmear = 0.2 > wmin = 0.0 > wmax = 30.0 > nw = 500 >/ >I would kindly appreciate any assistance regarding this matter. > >Best regards, >Francisca Queirós >Department of Physics and Astronomy >Faculty of Science, University of Porto, Portugal
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