[QE-users] Phonon calculation: no convergence achieved

[Levin Rojas, Natalia]

Dear All,

I am a new member of this community, trying to make my way to performing calculations with QE (V.6.7).
I successfully managed to optimize a Pd metallic supercell, construct and optimize a slab and run a SCF calculation on it (Input below). As I want to check if I reached a good minimum before continuing with adsorbing molecules on the surface, I am trying to run phonon calculations to calculate the vibrational frequencies. Nevertheless, I invariably end in a phonon calculation that reaches no convergence (Input below).

Could you please guide me on whether I am making mistakes with the calculations parameters? I would highly appreciate it.

Thank you very much!

Natalia Levin Rojas
Postdoc
Max Planck Institute for Chemical Energy Conversion
Muelheim an der Ruhr, Germany



SCF Input
&CONTROL
    calculation   = "scf"
    max_seconds   =  1.3e+07
    pseudo_dir    = "/home/levin-rojas/pseudopot"
/

&SYSTEM
    a                         =  5.5513e+00
    c                         =  3.69057e+01
    degauss                   =  1.00000e-02
    ecutrho                   =  4.344e+02
    ecutwfc                   =  3.62136e+01
    ibrav                     = 4
    nat                       = 16
    nspin                     = 2
    ntyp                      = 1
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
/

&ELECTRONS
    conv_thr         =  1.00000e-10 ! Reduced to make the phonon calc more precise
    electron_maxstep = 200
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
3  3  1  1 1 1

ATOMIC_SPECIES
Pd    106.42000  Pd.pbe-n-kjpaw_psl.1.0.0.UPF.txt

ATOMIC_POSITIONS {angstrom}
Pd            1.3878326176        0.8012653980       21.8246640127
Pd            4.1634673824        0.8012653980       21.8246640127
Pd           -0.0000000000        3.2050450000       21.8246701760
Pd            2.7756500000        3.2050362040       21.8246640127
Pd            0.0000000000        1.6025200243       19.5362847798
Pd            2.7756500000        1.6025220000       19.5362955020
Pd           -1.3878267110        4.0063069878       19.5362847798
Pd            1.3878267110        4.0063069878       19.5362847798
Pd            0.0000000000        0.0000000000       17.2663090000
Pd            2.7756500000        0.0000000000       17.2663090000
Pd            1.3878250000        2.4037830000       17.2663090000
Pd           -1.3878250000        2.4037830000       17.2663090000
Pd            1.3878250000        0.8012610000       15.0000000000
Pd            4.1634750000        0.8012610000       15.0000000000
Pd           -0.0000000000        3.2050450000       15.0000000000
Pd            2.7756500000        3.2050450000       15.0000000000



Phonon Input
&inputph
    outdir = '/home/levin-rojas/Pd/012_Pd_slab_SCF_33248'
    prefix = 'pwscf'
    tr2_ph = 1.0e-14
    amass(1) = 106.42000
    trans = .true.
    ldisp = .true.
    nq1 = 12
    nq2 = 12
    nq3 = 12
    fildyn = 'pd.dyn'
/
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