[QE-users] Guidance Required for modelling CaCO3

[Saiyed Tasnim Md Fahim]

Hello.
I have tried with the pbesol pseudopotentials in each case and it has run
successfully. Actually I am interested in building a model using
Ni/CaTiO3/CaO and studying the adsorption of CO2 on this. I want to
calculate the adsorption energies of the adsorbed species on the surface to
conclude about the reaction pathway.

Could you please guide me how to do this step by step? I am a beginner in
quantum espresso and will appreciate your help. Thank you.

Sincerely,
Saiyed Tasnim Md Fahim,
Ph.D. Student,
Environmental Engineering,
University of Southern California.


On Wed, Dec 13, 2023 at 3:30 AM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On 12/13/23 01:49, Saiyed Tasnim Md Fahim wrote:
>
> > I am getting the following error:
>
> I am getting a different one with your data:
>
>       Error in routine average_pp (1):
>       Fully relativistic PPs, need spin-orbit calc. (lspinorb=.true.)
>
> Paolo
> --
> Paolo Giannozzi, DMIF, Univ. Udine, Italy
> *** AVAILABLE POST-DOC POSITION:
> ***
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>
> >
> > At line 813 of file xmltools.f90
> >
> > Fortran runtime error: End of file
> >
> >
> > I have used the following input file:
> >
> > &CONTROL
> >
> > calculation = 'scf'
> >
> > etot_conv_thr = 3.0000000000d-04
> >
> > forc_conv_thr = 1.0000000000d-04
> >
> > outdir = './.'
> >
> > prefix = 'calcite2'
> >
> > pseudo_dir = './.'
> >
> > tprnfor = .true.
> >
> > tstress = .true.
> >
> > verbosity = 'high'
> >
> > /
> >
> > &SYSTEM
> >
> > degauss = 1.4699723600d-02
> >
> > ecutrho = 4.0000000000d+02
> >
> > ecutwfc = 5.0000000000d+01
> >
> > ibrav = 0
> >
> > nat = 30
> >
> > nosym = .false.
> >
> > ntyp = 3
> >
> > occupations = 'smearing'
> >
> > smearing = 'cold'
> >
> > /
> >
> > &ELECTRONS
> >
> > conv_thr = 6.0000000000d-09
> >
> > electron_maxstep = 80
> >
> > mixing_beta = 4.0000000000d-01
> >
> > /
> >
> > ATOMIC_SPECIES
> >
> > C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF
> >
> > Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
> >
> > O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF
> >
> > ATOMIC_POSITIONS crystal
> >
> > Ca 0.3333333300 0.6666666700 0.1666666700
> > Ca 0.0000000000 0.0000000000 0.0000000000
> >
> > Ca 0.0000000000 0.0000000000 0.5000000000
> >
> > Ca 0.6666666700 0.3333333300 0.3333333300
> >
> > Ca 0.6666666700 0.3333333300 0.8333333300
> >
> > Ca 0.3333333300 0.6666666700 0.6666666700
> >
> > C 0.6666666700 0.3333333300 0.0833333300
> >
> > C 0.0000000000 0.0000000000 0.2500000000
> >
> > C 0.3333333300 0.6666666700 0.4166666700
> >
> > C 0.6666666700 0.3333333300 0.5833333300
> >
> > C 0.0000000000 0.0000000000 0.7500000000
> >
> > C 0.3333333300 0.6666666700 0.9166666700
> >
> > O 0.6666666700 0.0755010400 0.0833333300
> >
> > O 0.9244989600 0.5911656200 0.0833333300
> >
> > O 0.2578322900 0.0000000000 0.2500000000
> >
> > O -0.0000000000 0.2578322900 0.2500000000
> >
> > O 0.7421677100 0.7421677100 0.2500000000
> >
> > O 0.4088343800 0.3333333300 0.0833333300
> >
> > O 0.3333333300 0.4088343800 0.4166666700
> >
> > O 0.5911656200 0.9244989600 0.4166666700
> >
> > O 0.9244989600 0.3333333300 0.5833333300
> >
> > O 0.6666666700 0.5911656200 0.5833333300
> >
> > O 0.4088343800 0.0755010400 0.5833333300
> >
> > O 0.0755010400 0.6666666700 0.4166666700
> >
> > O 0.0000000000 0.7421677100 0.7500000000
> >
> > O 0.2578322900 0.2578322900 0.7500000000
> >
> > O 0.5911656200 0.6666666700 0.9166666700
> >
> > O 0.3333333300 0.9244989600 0.9166666700
> >
> > O 0.0755010400 0.4088343800 0.9166666700
> >
> > O 0.7421677100 0.0000000000 0.7500000000
> >
> > K_POINTS automatic
> >
> > 8 8 2 0 0 0
> >
> > CELL_PARAMETERS angstrom
> >
> > 5.0068012800       0.0000000000       0.0000000000
> >
> > -2.5034006400      4.3360171002       0.0000000000
> >
> > 0.0000000000       0.0000000000      16.9901279000
> >
> >
> > I generated the input file from the pwscf input generator as a starting
> > point. Does anyone know how to solve the problem?
> >
> >
> >
> > Sincerely,
> > Saiyed Tasnim Md Fahim,
> > Ph.D. Student,
> > Environmental Engineering,
> > University of Southern California.
> >
> > _______________________________________________
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