Dear users,
I am currently installing QE 7.1 in a new computer with Ubuntu. All the
compilers and MPI are properly installed, as can be called from cmd and
their paths are well included. When configuring QE, a parallel
environment (with --enable-parallel) is recognized, compilation does not
s
On 14/03/2023 10:26, a.pramos wrote:
When configuring QE, a parallel environment (with --enable-parallel) is
recognized
if so, in make.inc the variable DFLAGS must contain "-D__MPI". If it
doesn't, the parallel environment was not recognized.
yet when I try to run an input with mpi, only
Dear all,
I am doing a scf calculation for a FM system using SCAN functional. But, the
energy in output file is positive, and the run shown no converged tendency.
The input and out files are shown below:.
input:
&system
ibrav =4
a=2.9063917063813576
c=25
nat = 7
ntyp = 3
ec
Dear Yi-min Ding
Supposing that the pristine silicon nitride cell converges without
problems, try first to use smearing (uncomment the lines) and to
reduce mixing_beta to a low or very low value (0.1-0.01). I don't know
silicon nitride very well, so excuse me for the possibly stupid
quest
Dear QE users,
I am getting an error at the beginning of bands.out file (scf.out and
nscf.out completed correctly). All the calculations (including
bands.out) run without any problem in QE-6.4; but in QE-7.1 for an
anti-ferromagnetic system with explicitly defined magnetic order, I am
getting
Dear QE users,
I am getting an error at the beginning of bands.out file (scf.out and
nscf.out completed correctly). All the calculations (including
bands.out) run without any problem in QE-6.4; but in QE-7.1 for an
anti-ferromagnetic system with explicitly defined magnetic order, I am
getting
How to deal with a mode of phonon spectrum that cannot converge, how to make it
converge, tried many methods, but can not be solved??
how to explain this problem, what is the reason, is it a problem of the
structure itself, how to analyze it?
As shown in the end of the attachment, the first 10 mo
