[QE-users] conflicting values for igcx Error

[Francesco Ciccarello]

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
S 9.58631 6.39672 17.17866
C 10.6957 6.39672 23.98456
C 11.22244 5.60185 22.96107
C 12.15838 4.61952 23.30135
C 12.55478 4.43897 24.61882
C 12.02185 5.23544 25.62572
C 11.0899 6.21488 25.30249
C 10.80175 5.79459 21.55901
C 10.54714 7.07455 21.05196
C 10.15238 7.25843 19.73821
C 9.99594 6.16228 18.88561
C 10.24785 4.88085 19.38245
C 10.64632 4.70342 20.69644
H 12.33005 5.09432 26.65266
H 9.95264 7.14569 23.74758
H 10.68629 7.93685 21.68929
H 10.66268 6.8341 26.07979
H 12.59738 4.01065 22.52305
H 13.28748 3.68015 24.85859
H 9.96902 8.25277 19.35674
H 10.11842 4.02848 18.73086
H 10.81415 3.70224 21.06873
Au -2.36E-6 -1.91E-6 8  0.0 0.0 0.0
Au 2.87934 1.37E-6 8  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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