Dear Amir,
This question has been asked a couple of times I think. Kindly search the
forum first. For example see link below.
http://qe-forge.org/pipermail/pw_forum/2011-April/094661.html
For such a large change in energy in the last step I am guessing first of
all that your ecutwfc/ecutrho are
Dear Amir,
Please read about Pulay stress. Google should provide ample reading on this
topic.
Best,
Rob
-
Robert B. Wexler
PhD Candidate in Chemistry
University of Pennsylvania, 2018
rwex...@sas.upenn.edu
(215) 801-8741
Dear all,
After doing vc-relax calculations I can see that the total energy decreases
until the last step and it suddenly increases by an order of 5. For example the
total energy at one step before last one is -945.15760751 and at the last step
is -940.59081276. Does anyone know what the reaso
