P.pbesol-n-kjpaw_psl.1.0.0.UPF
On Thursday, February 17, 2022, 10:34:46 AM GMT+4, Omer Mutasim via users
wrote:
Dear allGreeting 'm facing convergence issue with Nitro-phenol adsorbed on
slab surface, SCF aren't converging Can you help me please ?Below is the input
and o
Dear allGreeting 'm facing convergence issue with Nitro-phenol adsorbed on slab
surface, SCF aren't converging Can you help me please ?Below is the input and
output file:
&CONTROL calculation = "relax" prefix = 'xx' outdir = '/scratch'
pseudo_dir = 'xx/' restart_mode = 'from_scratch'
Dear allI tried to relax Fe (110) slab , but it doesn't converge. It takes very
long time even though it is small slab with only 45 atoms. I tried f-d, m-p
smearing but to no avail.Can you help me please ? to know what is wrong with my
input file attached below:
&CONTROL calculation = "rela
Dear AllGreetingsI want to do DFT+U calculation for CeO2 surface using the PAW
(GGA-PBE) used in this article (
https://pubs.acs.org/doi/10.1021/acscatal.1c01604).But i couldn't find the PAW
PP file for Ce that considers 4f valence electrons.All the PP files in QE page
doesn't contain 4f state
Hi I'm familiar with DFT modeling for metallic systems and reactions
(relax,NEB.x,..) ,but now i want to study the mechanical properties of polymers
(ex. Poly-propylene) such as tensile stress and modulus,...etcFor the input
file, should i represent the polymer by using only the monomer ? How ma
es, S=0).
t
On Thu, Nov 5, 2020 at 5:15 AM Omer Mutasim wrote:
>
> Dear Dr. Tamas
>
> Sorry , what do you mean by “ you most probably need an SO2 simulation
> (optimization+phonons)
> rather than the same for a surface attached SO2 or SO+O. Big difference! “
> do you m
Thu, Nov 5, 2020 at 5:15 AM Omer Mutasim wrote:
>
> Dear Dr. Tamas
>
> Sorry , what do you mean by “ you most probably need an SO2 simulation
> (optimization+phonons)
> rather than the same for a surface attached SO2 or SO+O. Big difference! “
> do you mean i should do phonon f
mum.
>
> I would recommend to reconsider the "life" of your structure
> (origin, optimization method, other parameters) and adjust if necessary.
> t
>
> On Mon, Nov 2, 2020 at 7:43 AM Omer Mutasim wrote:
> >
> > Dear all
> >
> > I'm doing
Dear all
I'm doing phonon calculation at Gamma point (q) in order to estimate the
reaction rate constants for a micro-kinetic model. I have perturbed only the
adsorbate molecule with the 3 surface atoms, connected to adsorbate, using
"nat-todo" option. However, i got 15 negative frequencies
tom phonon simulation to see if you
have all positive freqs. after the first 6 (rotation+translation)
-which six should be small (ideally < 20 /cm but near 100 is OK).
t
On Fri, Oct 30, 2020 at 4:56 AM Omer Mutasim wrote:
> I have perturbed the molecule with the 3 surface atoms
the other O from your simulation (for just 2). It would
be more correct
to do the above steps including all S + 2 O and their direct/indirect
chemical environments... I'm curious what others would say to this.
Good luck,
t
On Thu, Oct 29, 2020 at 11:55 AM Omer Mutasim wrote:
>
> De
ould
be more correct
to do the above steps including all S + 2 O and their direct/indirect
chemical environments... I'm curious what others would say to this.
Good luck,
t
On Thu, Oct 29, 2020 at 11:55 AM Omer Mutasim wrote:
>
> Dear Dr. Tamas
> i tried "nogg", and
o that
you left out the other O from your simulation (for just 2). It would
be more correct
to do the above steps including all S + 2 O and their direct/indirect
chemical environments... I'm curious what others would say to this.
Good luck,
t
On Thu, Oct 29, 2020 at 11:55 AM Omer
181 0.0 0 0 0P
1.960697149 3.396027080 0.0 0 0 0P 7.842906399
0.0 0.0 0 0 0
On Thursday, October 29, 2020, 02:20:23 PM GMT+4, Tamas Karpati
wrote:
did you try nogg=.true. ?
if not, i suggest you to apply the
rote:
Dear Omer,
Did you try to use the nat_todo option in your PH.x input file?
(Do not forget to list the perturbed atom indices on the last line.)
ASE can use QE as "calculator" and I think it can do what you want.
If not, use Phonopy.
HTH,
t
On Wed, Oct 28, 2020 at 1:
nt.
If not, use Phonopy.
HTH,
t
On Wed, Oct 28, 2020 at 1:28 PM Omer Mutasim wrote:
>
>
> Dear all
>
> I need to calculate the the virbrational frequencies of adsorbate molecule
>on surface using phonon single q calculation , in order to estimate the
>partition function (
Dear all
I need to calculate the the virbrational frequencies of adsorbate molecule on
surface using phonon single q calculation , in order to estimate the partition
function (for entropy ,reaction rate constants). so my questions go like:
I have a large supercell (110 atoms) which means a hi
MEP for the
dissociation barrier (I think I saw two steps in your MEP).
Attaching the AXSF file was useful, thanks!
Please let me ask a stupid question: how do you create such a useful
AXSF file from the NEB job's results? (Sorry for such a trivial one!!)
Regards,
t
On Mon, Oct 26, 202
y".
On Mon, Oct 26, 2020 at 3:11 PM Omer Mutasim wrote:
>
> yes, there is a barrier for the reverse reaction.
> i have check the initial & final structure again , it was relaxed until force
> is less than 0.003.
> I do also agree with you that i should use 1 neb with barr
; molecule as it takes most of the images ?
attached is axsf output file for the neb, please view it with xcrysden
On Monday, October 26, 2020, 07:20:48 PM GMT+4, Omer Mutasim
wrote:
Dear Dr. Tamas your ideas are very helpful. Your are right.i have just noticed
that it is a surface r
your MEP would (and it does) look
as if you have modelled a two (or even more) steps "reaction" even if
just one of them is actually "chemistry".
On Mon, Oct 26, 2020 at 3:11 PM Omer Mutasim wrote:
>
> yes, there is a barrier for the reverse reaction.
> i have ch
lti-barriers reaction, a 7 images neb is
> not enough.
> If you need accurate results, it is better to have 1 neb per barrier, as you
> have 1 CI per path.
>
> Regards,
>
> Antoine Jay
> LAAS-CNRS
> Toulouse, France
>
> Le Lundi, Octobre 26, 2020 09:10 CET, Omer Muta
ation of molecules that return local minima if your
simulation box is too small.
Regards,
Antoine Jay
LAAS-CNRS
Toulouse, France
Le Lundi, Octobre 26, 2020 06:39 CET, Omer Mutasim a
écrit:
Thanks a lot Dr. Tamas & Dr. Jay. , it is very efficient procedure, it worked
for me no
Toulouse, France
Le Mercredi, Octobre 21, 2020 21:04 CEST, Omer Mutasim
a écrit:
Very helpful ideas.But after pre-converging with inexpensive parameters, i will
get first & last image that are different than my actual images with higher
parameters ( k-pointss, cutoff,..)So then how i can
fore CI_scheme should be anything except for no-CI.
-- The best is if you can specify the CI manually in the
CLIMBING_IMAGES section
(choose the CI_scheme accordingly).
Bests,
t
On Tue, Oct 20, 2020 at 6:53 PM Omer Mutasim wrote:
>
> Dear All
> I'm doning NEB for dissociation
Dear AllI'm doning NEB for dissociation reaction of SO2 to SO +O. But it is not
converging for more than a week, and the path length is increasing. Please tell
me what is wrong in my input file:
below is the input & output files:
Input file:
BEGINBEGIN_PATH_INPUT&PATH restart_mode = 'restar
Dear allDuring relaxation of Ni5P4 slab i got two warnings
as following:
"WARNING: bfgs curvature condition failed, Theta= 0.966.why do i get this
warning ? is it harmful ? will it affect the accuracy of my results ?does it
have something to do with the forces ? because forces are oscillating , w
and whether or not you have a local
maximum (ie a TS) on the E profile.
HTH,
t
On Sun, Aug 30, 2020 at 9:28 PM Omer Mutasim wrote:
>
> Dear All
> I’m studying perpendicular adsorption of H2 molecule, After relaxing H2
> molecule + Ni5P4 slab , i found that H2 molecule moved away
Dear AllI’m studying perpendicular adsorption of H2 molecule, After relaxing
H2 molecule + Ni5P4 slab , i found that H2 molecule moved away from the surface
by 3 Angstrom, initially it was 1 A far from surface Any explanation for this ?
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_
This link will I’ll explain dipole correction
https://blog.virtuallab.co.kr/en/2019/10/10/20-dipole-correction-an-offsetting-effect-of-the-artificial-electric-field/
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On Friday, August 28, 2020, 11:35 AM, Yuvam Bhateja wrote:
Hello everyone,
I am new in the
Dear allI’m doing slab calculations for NiP2 using QE.I have checked the
magnetism for bulk, and the total magnetization converged to zero , so should i
set “ total-magnetization =0” for further calculation of slab & complex system(
molecule + slab “ ) or i should set “nspin=1” ? Or i have to se
Dear all
I am running a slab surface for Ni5P4 but it is not converging even after 106
iterations.Please review my input file shown below:, and tell me what is wrong
with it
&CONTROL calculation = "relax" prefix = '001_P_slab' outdir =
'./outdir' pseudo_dir = '/home/QE-test/pseud
Dear all
In adsorption calculation: If use different mixing beta for clean surface &
complex system ? Will it affect the accuracy of adsorption energy calculated ?
If I included dipole correction for complex system, should I include it also
for the clean slab surface?
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Dear allI'm trying to study the effect of monolayer coverage (ML) on
adsorption energy for Sulfur on Ni2P surface (2x2x2). The complex system ( one
S adatom +slab) (ML=0.25) does converge well , however after increasing the
coverage to ML=0.5 (two sulfur adatoms + slab), the system doesn't con
Dear AllI'm attempting to calculate the adsorption energy Sulfur (Monolayer
coverage= 0.444) in 4-layer slab of Ni2P(001).The clean surface of
Ni2P(001)(without Sulfur adsorbate) is converging well, but my problem is that
the complex system (Sulfur + slab)is not converging even after 200 step. I
Dear Moraga Your feedback is very helpful 👌. I have another questions :Is it
fine to use the default value (1xe-03) for force-conv-thr ? If i use this
default value , what is the suitable value conv-thr ? I’m familiar with this
asymmetric slab, so How to use the dipole background You stated?In o
Dear Moraga Your feedback is very helpful 👌. I have another questions :Is it
fine to use the default value (1xe-03) for force-conv-thr ? If i use this
default value , what is the suitable value conv-thr ? I’m familiar with this
asymmetric slab, so How to use the dipole background You stated?In o
Dear All
I'm attempting to calculate the adsorption energy Sulfur (Monolayer coverage=
0.444) in 4-layer slab of Ni2P(001).The clean surface of Ni2P(001)(without
Sulfur adsorbate) is converging well, but my problem is that the complex system
(Sulfur + slab)is not converging even after 200 step.
Dear AllI'm attempting to calculate the adsorption energy Sulfur (Monolayer
coverage= 0.444) in 4-layer slab of Ni2P(001).The clean surface of
Ni2P(001)(without Sulfur adsorbate) is converging well, but my problem is that
the complex system (Sulfur + slab)is not converging even after 200 step. I
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