[QE-users] pseudopotential file reading error in 6.6a2-gpu

[Zeeshan Ahmad]

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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