On 5/10/24 08:52, VISHVA JEET ANAND via users wrote:
Dear users
I try to calculate magnetic moment for Fe(bcc) stracture, but i found
0.00 bohr mag both total and absolute. Here i attached my input file
please suggest why magnetic moment is found 0.00
because your structure is wrong: it has
Dear Elham,
with all due respect, do you know what are you trying to calculate?
Does you PhD advisor know how to do it? if not, I suggest you change
topic.
Anyway, there exist several thousands of papers on thermoelectric
properties (typically of Heusler compounds). The majority of them plot
On 5/10/24 08:58, Antonio Cammarata via users wrote:
pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out
too many processors for linear-algebra parallelization. 1000 Si atoms =
2000 bands (assuming an insulator with no spin polarization). Use a few
tens of processors at most
"some
Dear Antonio
Before struggling with parallelization setup, I see that
Estimated total dynamical RAM > 1900.41 GB
your calculation requires more or less up to 2TB RAM. I can't see your
setup (e.g., the supercell containing your cluster) but I suggest that
you ask yourself if there
Dear Vishva Jeet Anand,
Try with starting_magnetization(1)=1.0
With regards,
Niharika Joshi,
Post Doctoral Fellow,
CSIR National Chemical Laboratory, Pune,
India.
From: users@lists.quantum-espresso.org
To: users@lists.quantum-espresso.org
Sent: Friday, May 10, 2024 12:22:57 PM
Dear users
I try to calculate magnetic moment for Fe(bcc) stracture, but i found 0.00
bohr mag both total and absolute. Here i attached my input file please
suggest why magnetic moment is found 0.00
--
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry
fe_mag.in
Dear all,
I have a silicon nanocluster with 1000 atoms with 1 1 1 k-mesh (only
Gamma point). I cannot manage to run the calculation due to memory
issue. I use a computational cluster with 128 core/node and 200 GB RAM
per node. I am using PWSCF v.7.3. In the input I set ecutwfc= 29 and cg
