Dear Quantum Espresso Users
I have the same question as the previous uestion email
I have a question regarding the definition of bare ionic potential,
In the PP.x when we calculate the bare potential, is it just the contribution
of columbic potential of positively charged ion centers ?
or core
Dear all,
I have been trying to carry out the vc-relax of double perovskite
Sr2MgWO6 with cubic Fm3m symmetry. The calculation stops showing the
following error.
"from checkallsym : error # 1
some of the original symmetry operations not satisfied ."
the input file is provided
Since pwscf doesn't recognize the (2/3,1/3,1/3) and (1/3,2/3,2/3)
fractional translations needed to populate the hexagonal cell, it's not
going to recognize that the Cu atoms are on the (3a) Wyckoff site, or Cr
on (3b). Given that, the small forces shown here are close enough to
zero so as to
Dear Filippo
Thank you very much for your reply.I have compiled qe-gpu 14.10.0 with
espresso-5.1.2 successfully(only serial).When i give the following
command,it shows
anubhav@priyank-ThinkStation:~/Downloads/espresso-5.1.2/GPU/PW$ ./pw-gpu.x
Hi Mulwa,
I checked, your grid is uniform so shouldnt be a problem.
Did you use the same number of processors to run both simulations?
Alternatively, try rename the file as scf.in when running the simulation?
Else, your k-grid size is too small to support many processors. try use less
number,
Dear all,
I am doing an epislon.x calculation using eps.in input file attached and i
get the above mentioned error. Please somebody help, how do i solve the
error?
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
