Hello Everyone,
I running a full optimization calculation with on the nickel 111 surface
slab and accounting for dispersion correction. When the job starts
running, i get the error below:
--
Error in routine rgen (3):
too many r-vectors
Hello Everyone,
I run a full geometry optimization calculation job on an fcc nickel
(111) surface slab(comprising 96 atoms) which run for 24 hours (Jobs are
allowed to run for only for 24 hrs after which you would have to
re-login to resubmit the job: restart_mode = 'restart' ) without
converging
Dear all,
I've noticed from literature that in modeling adsorption phenomenon,
most researchers fix the lower portions of the slab in use whiles
allowing, usually the three(3) layers, to relax.
Is there any experimental and theoretical physics that serves as a
guidance to that or its merely a
Hello Giovanni,
You're right, I miscalculated the value for total_magnetization. I used
that of the slab(48 atoms: tot_magnetization=96) for the bulk(4 atoms:
which should have had a tot_magnetization of 8).
I got the system to converge though with are a gaussian smearing at 0.01
Ry with
Hello Everyone,
I'm relaxing a ni-slab of 48 atoms and it not converging with the
default electron_maxstep of 100. I increased it to 500 and its still not
converging.
I then decided to change my smearing from mp to gaussian at a degauss of
0.05 with tot_magnetization of 96 on the basic unit, the
Hello Everyone,
Where on the pseudopotential page on the quantum espresso site can I
find revPBE functional for Ni.
I've search and I'm not finding it. May be I'm not searching well.
Would be glad if someone could point me in the right direction.
Can anyone please enlighten me on the difference
Hi all,
I'm trying to account for the energy contribution of London dispersion
forces on the total energy of a hydrazine-nickel system.
Could someone please assist me as to how to account for London
dispersion forces with QE or essentially how to do a DFT-D2 calculation
with the the aim of
Dear All,
How does one know or can one tell from the content of the output file of
a full geometry optimization calculation (relax) that there's a net
surface dipole density in an asymmetric system for adsorption studies.
For eg. CO adsorbed on only one side of a nickel slab.
Thank you.
Kind
Hello Everyone,
In trying to validate the computational methods and configuration of my
system for a desired study, the adsorption energies I obtained upon
computation seems to be about twice the value of what i was expecting.
This is adsorption of CO on nickel surface sites on Ni-111 surface
properties with respect to
> ecutwfc/ecutrho strongly depends on the pseudo potential. So: which
> elements you are dealing with? Which type of pseudo potentials? Norm
> conserving or ultrasoft? In any case tests would be needed. Giovanni
>> > On 06 Jul 2015, at 00:22, Elliot Me
Hello Everyone,
How does or to what extent does changing your ecut along with ecutrho
affect evaluation of results from computations?
For instance if you used 60Ry to compute 'delta H' for reactants and you
use 40Ry to compute 'delta H' for products.
Reduction to 40 Ry was because some jobs with
On 03/30/2015 10:00 AM, pw_forum-requ...@pwscf.org wrote:
> Re: Calculation not converging (Ari Paavo Seitsonen)
Thank you Ari but what bell does
" total magnetization =20.00 Bohr mag/cell"
ring?
Any lead information please, Thank you very much.
I appreciate your help.
--
Hi Everyone,
I run a full relaxation calculation of a reconstructed cell of a 2x2
super-cell 6-atomic layer Ni-110 surface and it did not converge.
I then increased the nstep to 100 and the electron_maxstep to 150 but
still did not converge.
How can I achieve convergence with the input
Hello everyone,
I'm tryint ot calculate the work function of a metal slab and I
successful did that on a 100 facet of the respective metal.
But I'm getting an error when I run pp.x computation on a 110 facet system.
When I run pp.x, I run into the error below:
5.1/PP/examples/WorkFct_example
> to obtain the slab work function? Remember that the results contained
> in the average.x output are in Ry a.u.
> HTH
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting Elliot Menkah <elliotsmen...@yahoo.com>:
>
Hello Everyone,
I'm trying to calculate the work function of a pure slab as such I'm
computing for the vacuum potential.
When I run my scf calculation and compute the vacuum potential, I get
very small values for the vacuum potential. I get a vacuum potential of
about 0.8 eV and a fermi energy of
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Hello Everyone,
I've compiled a parallel version of QE-5.0.2 on a quad-core workstation
along with other dependencies such as openmpi-1.8.1 and fft-3.3.4 but
when i run my calculations with it, I seem not to get the optimized
computing power and
better for slabs),
> a smaller mixing_beta (0.1), a larger degauss (0.05) and a
> denser k-point grid (8 8 1) that should yield smoother results,
> and it converges, at least for the reduced cutoff (30/300)
> I tried.
>
> Paolo
>
>
> Try
> On Wed, 2014-11-05 at 15:41
Hello Everyone,
I'm running a geometry optimization calculation(relax) of an 11-layer
Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep
(100).
My system did not converge with the parameters and configurations set as
it run through 100 iterations.
Could there be something
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Hash: SHA1
Hello Francesca,
- From my experience, you would have to test them by using them to
compute basics properties such as lattice parameter, bulk, modulus, etc.
and that would help you make an informed decision on that.
Kind Regards,
Elliot.
NB:
Ang to the XYZ Cell parameters and the single atom sits
>> in a corner whiles I expect it to sit some where in the middle.
> Why? You asked to put it in the corner...
>
> ATOMIC_POSITIONS {alat}
> Ni1 0.0 0.0 0.0
>
> HTH
> Giuseppe
>
doesn't make sense,
> since you want the unit cell to remain large (and, for the same reason,
> you do not need k-point sampling - so use gamma only sampling).
>
> Maybe worth looking at homework 1 and 2 and the first few lectures of:
> ocw.mit.edu/3-320S05
>
>
>
Hello everyone,
Problem 1
---
I'm computing for lattice constant and comparing the employment of
exchange correlation ultra-soft pp such as LDA, PBE and PBEsol. I know
LDA would underestimate the lattice parameter, PBE would overestimate it
but PBEsol should do
t; Department of Physics ยท University of Extremadura
> Avda. de Elvas, s/n 06006 Badajoz (Spain)
> Phone: +34 924 28 96 55
> Fax: +34 924 28 96 51
> Email: melen...@unex.es
> Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
>
>
>
> -Mensaje orig
f.org [pw_forum-boun...@pwscf.org] on
behalf of Elliot Menkah [elliotsmen...@yahoo.com]
> Sent: Wednesday, October 22, 2014 3:04 PM
> To: pw_forum@pwscf.org
> Subject: [Pw_forum] VC-Relax taking too long on a 4-atom system
>
> Hi Everyone,
> I'm trying to determine a lattice par
Hi Everyone,
I'm trying to determine a lattice parameter in a study and I'm running a
vc-relax calculation.
It's just a 4-atom bulk ferromagnetic nickel system yet my calculation
has been running for over 5hrs already on a 16 core resource.
It's presently on ' iteration #*** '
Is there anything
Hi Everyone,
I'm trying to determine a lattice parameter in a study and I'm running a
vc-relax calculation.
It's just a 4-atom bulk ferromagnetic nickel system yet my calculation
has been running for over 5hrs already on a 16 core resource.
It's presently on ' iteration #*** '
Is there anything
the MPI library,
> that is included in file Modules/parallel_include.f90. Your
> mpi-aware compiler should take care of it
>
> P.
>
> On Wed, 2014-09-10 at 10:15 -0400, Elliot Menkah wrote:
>> Hi Everyone,
>> I'm trying to compile a parallel version of Quantum Espresso(QE)
Hi Everyone,
I'm trying to compile a parallel version of Quantum Espresso(QE)
version 5.0.2 on the my i7 laptop and also later do that on quad core
desktops.
I already know how to compile it in its serial form but I want it in
parallel so I read around and followed a few posts but I have some
Hello Everyone,
I have this relax calculation running on 16 cores. Its been running for
the past 73 days. Below is the status of the job when i open the output
file.
Can anyone please help me understand the interpretation as to when it
would converge. Especially the non-human-readable iteration
Thank you Axel.
On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote:
>
>
>
> On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah
> mailto:elliotsmenkah at yahoo.com>> wrote:
>
> Hello Everyone,
>
> I'm making an adsorption study of carbon monoxide(CO) on pure
>
Hello Everyone,
I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni)
surfaces.
I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure
nickel system.
Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for
the oxygen rather than using
Hello Everyone,
I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni)
surfaces.
I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure
nickel system.
Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for
the oxygen rather than using
Hello kulwinder,
Can you post the content of your input file please?
Thank you.
Regards,
Elliot.
On 03/01/2014 07:26 AM, kulwinder kaur wrote:
> hello xcrysden and QE user
>
> my input file of QE is not open with xcrysden. when i open my input
> file with xcrysden the following error occur
Hello Julia,
The outcome of your calculations could mean two possible things:
1. The atomic positions are in the best spatial locations you can get.
As in they are already optimized.
2. The version 5.0.3 of Q.E is having a problem, so you might want to
try other stable versions.
Usually the
Hello,
I'm working with a cluster with a total of 128 cores and I want to run a
job(relax calculation)
with pw.x using 64 cores.
I'm a bit baffled with the number of processors to set for
PARA_IMAGE_PREFIX since it should be a product of
number of processors in PARA_PREFIX and the number of
Hello,
This is a follow up of the question of one I asked earlier
Subjected:*Orienting Nickel 111-P(3x3) slab surface*.
How do you tell that two slabs are of the same miller indices without
having to consider the orientation.
Is there a way to tell if a particular slab surface has the same
Hello,
I have a slab surface of nickel 111 with the cubic crystal cell slanted.
nickel-111-3x3surf.png
Can i make it sit straight?
I want to orient it to sit straight.
How do i do that please?
Thank you.
Happy Holidays
Thank you.
--
Elliot S. Menkah
Research Student - Computational
Hello Masoud,
Thank you for the information.
I did try it but it didn't really work as expected. ( still giving me
Errors)
Thank you
Kind Regards,
Elliot.
On 12/28/2013 08:35 AM, Masoud Nahali wrote:
> Elliot wrote:
>
> Hello,
> Can someone please help me incorporate my prepared
Hello,
Can someone please help me incorporate my prepared job to be ran on a
cluster into the script(run_example) that is used to ran Quantum
Espresso calculations on a cluster.
I'm working with a 128 core cluster and I would like to use 8 cores.
I have define my pseudopotential directory path
Dear Julen,
Thank you very much.
I have checked out the link and and site.
but i don't seem to really understand the scripting that has gone in
there since I'm not familiar with python.
I'm ready for you to run me through a step-wise process if you do not mind.
Thanks a lot.
Regards,
at hotmail.com
webpage:
http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry=806=2754
On 12/03/2013 04:07 PM, Paolo Giannozzi wrote:
> On Tue, 2013-12-03 at 15:30 +0000, Elliot Menkah wrote:
>
>> Can you please advice me on which of the various pseudo-potentials
> De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part
> de Elliot Menkah [elliotsmenkah at yahoo.com]
> Date d'envoi : mardi 3 d?cembre 2013 13:04
> ? : pw_forum at pwscf.org
> Objet : [Pw_forum] Lattice Parameter too low from experimentally determined.
&
Hi all,
I'm determining the lattice parameter of Nickel and my convergence test
is giving me 3.42 Angstroms against and experimentally determined 3.52.
Previous calculations by other people are showing 3.49 and 3.52
Angstroms as again.
What could be wrong with my parameters or calculations.
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