In file Pb_ONCV_PBE_FR-1.0.upf the "index" attribute of PP.BETA.N, N=1,..,14, should be index='N'. Apparently format I1 was used to write the index so when N > 10 the attribute has a funny value: index="*". Just edit the file and replace * with the corresponding index.
Paolo On Fri, Oct 23, 2020 at 3:12 AM Zeeshan Ahmad <[email protected]> wrote: > Hi, > > I obtain the following error (only in the gpu version) when I change my > ONCV pseudopotential to fully relativistic: > > FIO-F-225/list-directed read/internal file/lexical error-- unknown token > type. > In source file xmltools.f90, at line number 107 > > It seems to be due to the pseudopotential file reading error, similar to > https://www.vasp.at/forum/viewtopic.php?t=330 > > The pseudopotentials are SG15 ONCV downloaded from > http://www.quantum-simulation.org/potentials/sg15_oncv/ > (sg15_oncv_upf_2020-02-06.tar.gz > <http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz> > ) > > The input file which gives the error is: > (works fine for me when Pb_ONCV_PBE_FR-1.0.upf is replaced with > Pb_ONCV_PBE-1.2.upf) > > &CONTROL > title = '9009114.cif' > calculation = 'scf' > restart_mode = 'from_scratch' > outdir = 'scf' > pseudo_dir = './' > prefix = '9009114' > disk_io = 'none' > nstep = 400 > / > &SYSTEM > ibrav = 4 > celldm(1) = 8.60770253529410 > celldm(3) = 1.53172338090011 > nat = 3 > ntyp = 2 > ecutwfc = 70 > / > &ELECTRONS > electron_maxstep = 200 > conv_thr = 1.0D-10 > mixing_beta = 0.7 > diagonalization = 'david' > / > > ATOMIC_SPECIES > Pb 207.2000000000 Pb_ONCV_PBE_FR-1.0.upf > I 126.9040000000 I_ONCV_PBE-1.2.upf > ATOMIC_POSITIONS crystal > Pb 0.00000 0.00000 0.00000 > I 0.33333 0.66667 0.26500 > I 0.66667 0.33334 0.73500 > K_POINTS automatic > 8 8 6 0 0 0 > > > Thanks, > Zeeshan > > > > > -- > Zeeshan Ahmad > Postdoctoral Researcher > Pritzker School of Molecular Engineering > University of Chicago > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
