[QE-users] conflicting values for igcx Error

[Stefano de Gironcoli]

You are using pseudopotentials generated with different xc functionals 
(pbesol and pbe)

the code checks and complains.

depending on the functional you want to use you should select a 
consistent set of pseudopotentials.

whatever your choice is it should not be difficult to find a consistent 
set of pseudopotentials .


In any case the code needs to know what DFT flavor you want to use and 
applies it to the whole system; there is no such a thing as use PBESOL 
for the solid portion and PBE for the adsorbed fragments.


There is a variable dft_from_input that forces the code to use the 
selected functional disregarding the DFT settings in the pseudopotential 
files.

but this does not address your problem. it is used when you want to use 
an XC for which a pseudopotential cannot be found (for instance an 
hybrid functional) and you are forced to use the suboptimal option of 
using an available potential generated for a "close enough" xc choice 
with the desired functional.  but only ONE functional approximation is 
in any case applied to the whole system.


stefano


On 06/02/25 09:45, Francesco Ciccarello via users wrote:
>
> Good morning to everyone,
>
>
> I am a recent  QE user, so I have not so much experience with it,I'm 
> trying to simulate the absorption of a molecule on a gold surface but 
> I am encountering this error :
>
>
>  Error in routine set_dft_from_name (4):
>       conflicting values for igcx
>
> my input is the following one :
>
>
> &control
>     calculation = 'relax'
>     restart_mode = 'from_scratch'
>     prefix = 'Gold'
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir = './'
>     etot_conv_thr=5.0d-5
>     nstep=200
>     forc_conv_thr=5.0d-4
>     outdir = './tmp_4'
> /
> &system
>     ibrav = 0
>     nat = 166
>     ntyp = 4
>     ecutwfc = 60
>     ecutrho = 480
>     occupations = 'smearing'
>     smearing = 'marzari-vanderbilt'
>     degauss = 0.05
>     nosym= .true.
> /
> &electrons
>     diagonalization = 'david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr = 1.0d-6
>     electron_maxstep = 120
> /
> &ions
> /
> ATOMIC_SPECIES
> Au  196.96  Au.pbesol-dn-kjpaw_psl.0.3.0.UPF
> H   1.007            H.pbe-kjpaw_psl.0.1.UPF
> S   32.065                S.pbe-n-kjpaw_psl.0.1.UPF
> C    12.01                 C.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS angstrom
> S9.586316.3967217.17866
> C10.69576.3967223.98456
> C11.222445.6018522.96107
> C12.158384.6195223.30135
> C12.554784.4389724.61882
> C12.021855.2354425.62572
> C11.08996.2148825.30249
> C10.801755.7945921.55901
> C10.547147.0745521.05196
> C10.152387.2584319.73821
> C9.995946.1622818.88561
> C10.247854.8808519.38245
> C10.646324.7034220.69644
> H12.330055.0943226.65266
> H9.952647.1456923.74758
> H10.686297.9368521.68929
> H10.662686.834126.07979
> H12.597384.0106522.52305
> H13.287483.6801524.85859
> H9.969028.2527719.35674
> H10.118424.0284818.73086
> H10.814153.7022421.06873
> Au-2.36E-6-1.91E-68  0.0 0.0 0.0
> Au2.879341.37E-68  0.0 0.0 0.0
> ......
> K_POINTS automatic
> 2  2 2  0 0 0
> CELL_PARAMETERS angstrom
> 17.276032877949732 0.0 0.0
> 8.638016438974866 14.961483348919652 0.0
> 0.0 0.0 23.17209
>
> I am encountering the error above as soon the calculation starts, 
> there is no other information in the output file, my guess is that I 
> specified two different types of pseudopotential
>
> Au  196.96  Au.pbesol-dn-kjpaw_psl.0.3.0.UPF
> H   1.007            H.pbe-kjpaw_psl.0.1.UPF
> S   32.065                S.pbe-n-kjpaw_psl.0.1.UPF
> C    12.01                 C.pbe-n-kjpaw_psl.0.1.UPF
>
> but I made this choice since pbesol better performs with solids (and I 
> used for the tests convergence of the gold slab ) ,meanwhile PBE is 
> suggested for reproducing molecular properties.
>
> If I am right, is there any way I could use the two pseudo together, 
> or I have just to choose one of them ? Should I choose PBE if I am 
> interested in molecular properties?
>
> Thanking in advance anyone will reply ,
>
> Best regards,
>
> EPFL - LASPE group
> Francesco Ciccarello
>
>
>
>
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