Dear Lu Hailin
Opening your input files with a visual tool (i.e., xcrysden) is always
a good idea, specially when your calculations show a strange behavior.
> ATOMIC_POSITIONS crystal
With this specification your system is totally nonsense, and the
simulation runs only because cp.x is
Dear all,
When I running the input file using cp.x,it's very slowly ,
how can I save the time,such as changing the input code parameter or installing
QE soft in other methods.
The QE version is 6.1.
I have attached my concerned file below.Any help would be appreciated!
INPUT to cp.x:
Dear QE Users and developers,
I am trying to do Hubbard U correction for Gd atom according to an article
https://doi.org/10.1016/j.commatsci.2014.07.030 where Hubbard_U correction
is suggested for d as well as f orbitals of Gd.
The available tag for Quantum espresso is Hubbard_U(i), i=1,ntyp :
Hi
at a quick glance the reduce_io affects only io_level of the band
structure calculation started by run_nscf, so yes no problem in any case
for which band structure calculation is not performed.
I should have neutralized the problem in the delvopment version, now
reduce_io sets to 1
