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
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
***
-users] Guidance Required for modelling CaCO3
Dear QE users,
I am trying to model the Calcite structure for adsorption study in quantum
espresso. I am getting the following error:
At line 813 of file xmltools.f90
Fortran runtime error: End of file
I have used the following input file
Dear QE users,
I am trying to model the Calcite structure for adsorption study in quantum
espresso. I am getting the following error:
At line 813 of file xmltools.f90
Fortran runtime error: End of file
I have used the following input file:
calculation = 'scf'
etot_conv_thr =
