[QE-users] conflicting values for igcx

[Levin Rojas, Natalia]

Dear All,

My name is Natalia Levin, I'm a Postdoc at the Max Planck Institute for Chemical Energy Conversion in Germany.

I'm using QE V.6.7MaX and trying to optimize a supercell of Rh2O3 and I get this error message, even if I change different parameters:

     Error in routine set_dft_from_name (1):
      conflicting values for igcx

How could I solve it?
Thank you!

The input is here below:

&CONTROL
    calculation   = "vc-relax" ! cell parameters and atoms relax
    forc_conv_thr =  1.00000e-03
    max_seconds   =  1.3e+07
    nstep         = 100
    pseudo_dir    = "/home/levin-rojas/pseudopot"
/

&SYSTEM
    a                         =  4.7602
    c                                           =  12.9933
    degauss                   = 0.05
    ecutrho                   =  361
    ecutwfc                   =  53
    ibrav                     = 1
    nat                       = 30
    nspin                     = 2
    ntyp                      = 2
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
cell_dofree = "ibrav"
/

K_POINTS gamma

ATOMIC_SPECIES
Rh    102.90550  Rh.pbesol-spn-kjpaw_psl.1.0.0.UPF.txt
O      15.99940  O.pbe-n-kjpaw_psl.1.0.0.UPF.txt

ATOMIC_POSITIONS {angstrom}
Rh          0.000000000      0.000000000      4.575721000
Rh          2.380100000      1.374151000      8.906821000
Rh          0.000000000      2.748303000      0.244621000
Rh          0.000000000      0.000000000      11.072371000
Rh          2.380100000      1.374151000      2.410171000
Rh          0.000000000      2.748303000      6.741271000
Rh          0.000000000      0.000000000      1.920929000
Rh          2.380100000      1.374151000      6.252029000
Rh          0.000000000      2.748303000      10.583129000
Rh          0.000000000      0.000000000      8.417579000
Rh          2.380100000      1.374151000      12.748679000
Rh          0.000000000      2.748303000      4.086479000
O           1.457764000      0.000000000      3.248325000
O           3.837864000      1.374151000      7.579425000
O           1.457764000      2.748303000      11.910525000
O           0.728882000      1.262460000      9.744975000
O           3.108982000      2.636612000      1.082775000
O           0.728882000      4.010763000      5.413875000
O           -0.728882000    1.262460000      3.248325000
O           1.651218000      2.636612000      7.579425000
O           -0.728882000    4.010763000      11.910525000
O           3.302436000      0.000000000      9.744975000
O           0.922336000      1.374151000      1.082775000
O           -1.457764000    2.748303000      5.413875000
O           1.651218000      2.859994000      3.248325000
O           1.651218000      0.111691000      7.579425000
O           -0.728882000    1.485842000      11.910525000
O           -1.651218000    2.859994000      9.744975000
O           3.108982000      0.111691000      1.082775000
O           0.728882000      1.485842000      5.413875000
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