Thanks for reply.
On Tue, Jul 7, 2020, 7:15 PM Giuseppe Mattioli
wrote:
>
> You must know, because this is the system you want to study, which I
> do not know!
> Best
> Giuseppe
>
> Quoting Neelam Swarnkar :
>
> > So, how to reduce the vacuum, and choose the correct atomic positions.
> >
> > On
You must know, because this is the system you want to study, which I
do not know!
Best
Giuseppe
Quoting Neelam Swarnkar :
So, how to reduce the vacuum, and choose the correct atomic positions.
On Tue, Jul 7, 2020, 3:04 PM Giuseppe Mattioli
wrote:
Dear Neelam
> bravais-lattice
So, how to reduce the vacuum, and choose the correct atomic positions.
On Tue, Jul 7, 2020, 3:04 PM Giuseppe Mattioli
wrote:
>
> Dear Neelam
>
> > bravais-lattice index =4
> > lattice parameter (alat) = 46.2265 a.u.
> > unit-cell volume =
Dear Neelam
bravais-lattice index =4
lattice parameter (alat) = 46.2265 a.u.
unit-cell volume = 86924.5388 (a.u.)^3
Your hexagonal (ibrav=4) supercell has a=46.2265 a.u. and c=46.9710
a.u., that is, a huge cell volume of 86924.5388
output file
Program PWSCF v.6.3 starts on 7Jul2020 at 13:32:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J.
input file
calculation = 'scf',
prefix = 'Zn4Sb3_exc1',
outdir = './tmp/'
pseudo_dir = './'
verbosity = 'low'
/
ibrav = 4,
celldm(1)= 46.2264804,
celldm(3)= 1.016106614,
nat = 24,
ntyp = 2,
ecutwfc = 27,
ecutrho = 136
/
mixing_beta =
output file
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL
Dear Expert and all
Here i am sharing my input file
calculation = 'scf',
prefix = 'Zn4Sb3_exc1',
outdir = './tmp/'
pseudo_dir = './'
verbosity = 'low'
/
ibrav = 4,
celldm(1)= 46.2264804,
celldm(3)= 1.016106614,
nat = 24,
ntyp = 2,
Dear Neelam
Other than this, it would be useful if you could also show the in/output
files of your system. While it does not seem large the memory usage
depends on the atoms/pseudopotentials you are using, size of the vacuum
(if any).
Best
Oleksandr
On 06/07/2020 11:52, Michal Krompiec
Dear Neelam,
I am by no means an expert, but from my limited experience I can say that
4GB of RAM is not a lot, to put it mildly - but at the same time, your
system isn't large. In this case, I wouldn't use any parallelization on
k-points (pw.x -npool 1) and make use of symmetry as much as
Dear expert and all
I am making the supercell of 2x1x1 total 24 no of atoms, and perform scf
calculation .but there is memory related problem currently i am using 4gb
RAM.
What can i do to solve this problem?
Thanks in advance
Neelam
___
Quantum
Dear QE users,
I recently performed some phonon calculations with QE6.1 for water
adsorption on metal surface. I select only water molecules to be used in
the linear response calculation with the keyword nat_todo. For a 6*6
supercell (220 atoms) the phonon calculation can run but for the 8*8
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