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 =
Thank you, Paolo, for clarifying it.
So, is it right to say that the wave functions are not scalar anymore when we
use non-collinear calculations, as they have two components for up and down
spin?
Best wishes,
Alireza Shabani
Postdoc researcher,
Denmark Technical University
Copenhagen, Denmark
Hi
In fact I faced the same type of problem when modelling spin-crossover
molecules.
In such molecular systems the standard DFT fails to describe the energy balance
between Low Spin (LS) and High Spin (HS) state.
The LS being strongly favoured. Adding U is a way to circumvent this issue.
Plane-wave coefficients are complex: the real part is followed by
imaginary part. The first 2*npw coefficients are for the "up" components
of the spinor; the following 2*npw are for the "down" component
Paolo
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
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Dear Giovanni,
Thank you for your explanation. Yes, I think for the number of KS states, you
are right, as the spin-orbit coupled states are twice the non-spin-orbit
coupled states. But I am going to focus on just one of these states and
calculate the wave function using the information in the
