I'll follow your indications and, if the case, I'll feel free to phone you :D
Feel free indeed! We must think and act "corporate" :-o :-D
The answer to the first question is honestly no, I took ecutwfc to a
colleague of mine (for simple cell, not supercell)
This depends only on the
Hi Giuseppe,
thanks a lot for your time and support!
The answer to the first question is honestly no, I took ecutwfc to a
colleague of mine (for simple cell, not supercell) and ecutrho for
USPP from the qe indications, I'll work on this.
For the sampling, the final purpose is transport
Dear Patrizio
Are you sure you need ecutwfc=100 Ry and ecutrho=12*ecutwfc to
converge US pseudopotentials? Have you performed convergence tests on
simple systems or flicked through sssp tables (I see 30/240 for
pslibrary US Mg and 40/320 for gbrv US Sb...)?
However, for your nscf step you
Hello everybody,
I'm seeking advice to fasten nscf convergence (or make it possible).
I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first
step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare
with simple Mg3Sb2 cell (5 atoms).
The calculation track is scf
