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 <https://www.vasp.at/forum/viewtopic.php?t=330> The pseudopotentials are SG15 ONCV downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/ <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
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