slam/homepage
===
On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users
wrote:
Hello all,
I am investigating single TM dopant in wide band gap semiconductors such
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of
the Zn atom with
Hello all,
I am investigating single TM dopant in wide band gap semiconductors such
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of
the Zn atom with a Co atom. I tested several convergence with respect to
the supercell size. My results seem fine except the band gap. Now
Hello all,
After a spin-polarized scf calculation, I have several files such as
wfcup#.hdf5, wfcdw#hdf5 etc in in outdir/prefix.save. The number of the
files are equal to the 2*number of k points. However, after nscf
calculation, I am getting more data files in the outdir (not in
Hello users,
I have done some calculations using QE (used pw.x, dos.x, bands.x,
pp.x). I want to make sure that my results are reproducible. In this
case, which data files should I keep forever? So far I am keeping all
the data files in the outdir directory. I noticed that inside the
outdir,
Thanks Guido. I understand this starting_magnetization switch now. I
wasn't using DFT+U since I first wanted to see what happens without any
U correction and planned to use U correction later. But this is a good
suggestion to set a near 0 U value to have the occupation matrix in the
output. I
Hello QE users,
As I understood that thestarting_magnetization is used to break the spin
symmetry and can affect the solution. When I did a simple calculation
changing starting_magnetization, it always converged to the same ground
state. However, I noticed that for other structures, this is
Hello QE users,
I am trying to understand how to appropriately set the
|starting_magnetization |value and how to interpret the output related
to magnetization in the pw.x. I tested for a simple system (BCC Fe) with
various |starting_magnetization |and observed that it doesn't matter.
The
Hello everyone,
I saw that DFT-1/2 method can improve electronic properties (with some
caveat) without increasing computational cost with respect to ordinary
DFT. For VASP, there are programs available that can prepare the POTCAR
for DFT-1/2 calculation. My question is does QE also have some
Dear users,
I am trying to run pw.x in a cluster (centos) that requires loading three
modules: intel, impi, and quantum-espresso. Now, I am getting an error saying:
`pw.x: error while loading shared libraries: libfftw3.so.3: cannot open shared
object file: No such file or directory`. According
