Hi,
At first look it seems your cutoff is a bit too small, as well as your conv_thr.
Pressure usually is rather affected by low cutoff. I’d expect at least 80/90 Ry
cutoff for converged results within sensible parameters.
Best,
Lorenzo
Inviato da iPhone
> Il giorno 12 lug 2022, alle ore 17:40,
Dear Ali,
Please check how to make posts on this forum (affiliation, QE version etc.):
https://www.quantum-espresso.org/users-forum/
The cutoff and MV broadening are too low - try to use the parameters suggested
by the QE input generator:
https://www.materialscloud.org/work/tools/qeinputgene
Hi,
I am trying to relax the structure for Li(Ni1/3Mn1/3Co1/3)O2. I could relax the
structure with VASP but not with Quantum ESPRESSO. I have tried changing so
many parameters but could not get any result so end up posting my problem here.
Here is my input file:
---
Dear Fabrizio,
Thanks a lot for the file. I shall upgrade to newer qe versions.
Regards
Banhi
On 2022-07-12 12:00, users-requ...@lists.quantum-espresso.org wrote:
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If two consecutive points are "very" far away, the bands (?) code
assumes that you made a jump in the path and put them with the same path
coordinate. How far is "very" far is defined i na funny way: if thw new
step is twice as large as the previous one:
IF(dxmod >5*dxmod_save) THEN
!
! A bi
Dear all,
I have calculated the band structure for Si with 8 atoms in the UC
(conventional standard from MP) using QE6.4.
My input is:
/&control//
// calculation = 'bands'//
// prefix='Si_mp-149_conventional_standard'//
// tstress = .true.//
// tprnfor = .true.//
// pseudo_dir='/rwthfs/rz/clu
