Dear Pietro,
Thank you so much for your further suggestions. I will certainly give them
a try. I should probably also update my version of Quantum Espresso and see
if the issue persists.
All the best,
Martina
On Tue, Jul 31, 2018 at 4:25 AM, Pietro Delugas wrote:
> I don't know what to
Hi,
I am having trouble understanding the pw.x documentation (
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm29).
Is there an option where changes in X are coupled and changes in Z are
independent? For example, the X will change with the same ratio (say
1.01) but the Z can change with a
are you sure that you are using qe-6.3.
The wavefunction_module has been renamed just after the release so its
current name is wavefunctions.
If you are actually using the development branch of the repository you
should indeed meet this issue.
If this is the case before merging thermo_pw
On Tue, 2018-07-31 at 14:28 +0900, Christoph Wolf wrote:
> Dear all,
>
> after reading up on the possibility to calculate "bulk projected bands" I
> found that thermo_pw should be able to do this. However I am unable to
> compile the latest version with qe 6.3.
>
> My ./configure log is
I don't know what to suggest.
If the issue were the size of the wfc file ( I don't know why it should
be though ) you can run the postprocessing code using more processes ,
this will split the .wfc file in as many files as the number of mpi
processes.
other thing one can try is to run scf
Dear Anindya
for static pwscf computations the result should be the same no matter if
some symmetry is actually used in the program or not. The set of
k-points used for the Brillouin-zone sum will be larger when symmetries
are discarded right in order to preserve all the actual symmetries
