[QE-users] Relaxation of CaCO3

[Pietro Davide Delugas]

Hello
did not converge what ? the structural relaxation or the self consistency ?

it is hard to say anything without have more information.
Pietro


On 05/31/2019 11:17 AM, Hassan Ahmed Mohammed wrote:
>
> Hello all,
> I'm trying to study the adsorption of different compounds on a calcite 
> slab. I have been trying to do geometry relaxation for the calcite 
> using QE and used burai to generate the input file. It worked for a 
> long time but it did not converge. I tried several times with changes 
> such as using kpoints instead of gamma, using other pseudopotentials 
> but no luck.
> I appreciate any suggestions or ideas that could lead to my mistake!
> Here is my input file
>
> &CONTROL
> calculation = "relax"
> forc_conv_thr = 1.00000e-03
> max_seconds = 1.72800e+05
> nstep = 100
> pseudo_dir = "."
> tprnfor = .TRUE.
> tstress = .TRUE.
> /
> &SYSTEM
> a = 3.30600e+01
> b = 1.45800e+01
> c = 4.87600e+01
> degauss = 1.00000e-02
> ecutrho = 2.25000e+02
> ecutwfc = 2.50000e+01
> ibrav = 8
> nat = 480
> ntyp = 3
> occupations = "smearing"
> smearing = "gaussian"
> /
> &ELECTRONS
> conv_thr = 1.00000e-06
> electron_maxstep = 200
> mixing_beta = 7.00000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
> &IONS
> ion_dynamics = "bfgs"
> /
> &CELL
> /
> K_POINTS {gamma}
>
> ATOMIC_SPECIES
> Ca 40.07800 Ca.pbe-nsp-van.UPF
> C 12.01070 C.pbe-rrkjus.UPF
> O 15.99940 O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Ca 25.034002 5.792000 9.889249
> .
>
> .
>
>
>
>
>
>
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