[QE-users] conflicting values for igcx

[Stefano de Gironcoli]

Dear Natalia,

You are using 2 pseudos generated with two different XC functionals.

The code does not know which functional to use if you don't give proper 
instructions.

3 options (the first is the correct one, the others are approximations 
you can use when you can't  generate new pseudos, for hybrids, for instance)

1- chose a functional (PBEsol, PBE or other) and generate both pseudos 
with the same functional. the pseudos of the ps library come with their 
input so it is easy to regenerate them with different functionals with 
the ld1.x code.

2- hack the file of the pseudo with the XC you DON'T WANT and write in 
its DFT field the functional description you WANT... this is an 
approximation because the potential unscreening and core states and 
charge where done with the "wrong" functional and you just hope it does 
not make much of a difference.

3- specify in the system namelist the variable input_dft='XC YOU WANT'. 
this overwrites the values read  from the pseudo files. it is equivalent 
to option 2 but it is less invasive. it is still approximated.

stefano

On 22/11/22 11:04, Levin Rojas, Natalia wrote:
>
> 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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