[QE-users] conflicting values for igcx

[Fabrizio Ferrari Ruffino]

Hello,
I guess the error is coming from the fact that you have two different xc functionals coming from the two pseudos (PBE and PBESOL), so the program doesn't know which one to choose.

Cheers,
Fabrizio
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Levin Rojas, Natalia <natalia.levin at cec.mpg.de>
Sent: Tuesday, November 22, 2022 11:04 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] conflicting values for igcx


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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