Dear Paolo and Lorrenzo,
Thanks so much for your analysis of this issue. The patch to setup.f90
in the 6.4.1 release does seem to fix this problem at least for the simple
NaCl supercell. Thanks again.Natalie
N. A. W. Holzwarth email:
Oh well. I see: it's an unintended side effect of a bug fix to 6.3, present
in 6.3-backports.
There is a simple solution, not guarantee to be
unintended-side-effect-free, though:
diff --git a/PW/src/setup.f90 b/PW/src/setup.f90
index 0918ac017..135e58789 100644
--- a/PW/src/setup.f90
+++
symmetry detection? We did put nosym=.true. but the code seems to
have set invsym=.true. anyway.
I see what you mean,
with the exact same input version 6.3 set the variable invsym, from
symm_base to false, while the current version sets it to true.
This breaks start_therm because the
Dear Natalie, the MD code hasn't significantly changed recently. I get
exactly the same results with v.6.41 and with v.6.3 (+ backports). I don't
think it is a problem of symmetry either: it's option ion_temperature =
'initial' (an option whose existence I ignored) that doesn't seem to do
what it
I looked into this previously reported problem of the different results
with a simple MD run setting the initial temperature in QE 6.4.1 and 6.3
and (as usual) it seems that the explanation may be more complicated.
What we have often done is to start from an equilibrium geometry and use
the
Dear Quantum Espresso developers,
Hopefully this might be something that is easy to track down but I
cannot figure it out. We noticed that we cannot set the initial
temperature in our md simulations in QE 6.4.1 (or 6.4) in the same way
that works fine in QE 6.3. For example, in a
