On 16/09/17 06:53, Phanikumar Pentyala wrote:
Hi QE community,
I am working on improving properties of doped metal oxides. Currently
doing relaxation calculations for CeO2. I am facing a problem when
relaxation calculation with HUBBARD parameter for 'Ce' (took from
literature *U=5eV*), calculation stopped *without any ERROR or CRASH
message*.
Dear Phanikumar,
there is always some error message, either from pw.x, from mpi or from
the operating system. Maybe you did not see, if you are running in a
computing cluster, ask the administrator for help on how to find out
what's going on.
A few more comments about your input:
1. you have disabled symmetry, is there any specific reason to do so?
You system seems to be a unit cel with all the atoms moved around a bit,
does the unit cell work?
2. you are not using spin polarization, I'm not sure it makes sense to
do lda+U in this case
3. your cutoff of 40Ry is likely 3 or 4 times too small for FHI
norm-conserving pseudopotential of Oxygen and Cerium
4. the values of U from literature are to be taken with care, because
they are system dependent and pseudo-potential dependent.
kind regards
But when I am trying without HUBBARD parameter of 'Ce', calculation
achieving convergence. Another interesting thing I observed from
previous posts, When I tried with *U=1eV* (low values of HUBBARD),
calculation achieving convergence. Can you please say what will be the
reason for this behaviour? and Is there anywhere I am using wrong
parameters in the input file? (Here I am attaching my input file for
the reference)
Thanks in advance
Regards
Phanikumar
Research Scholar
IIT Kharagpur, Kharagpur
West Bengal, India.
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Dr. Lorenzo Paulatto
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