ff.
>
> Jaret,
> ASU
>
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Yours;
*Karim Elgammal*
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it wrongly, double check)
- I do believe that working with the newest versions is always better, try
upgrading to 5.2.1 or 5.2.0.
Karim Elgammal
PhD student
Materials and Nanophysics
KTH
Sweden
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http
yeah, great idea!
Karim Elgammal
PhD student
Materials and Nanophysics
KTH
Sweden
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parameters:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PWCOND.html
Karim Elgammal
PhD student
Materials- and Nanophysics
KTH
Sweden
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0.0007 Debye
> Dipole field 0. Ry au
>
> Potential amp. -0.0001 Ry
> Total length 77.3628 bohr
>
>
>
>
>
>
>
>
> --
> Thank you and Best Regards;
> Yours;
> ,
> *Karim Elgammal*
>
> *PhD student
hope you can help me. If there is other ways for such calculations, I would
be pleased to know about.
Karim Elgammal
PhD student in KTH.
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thank you so much,
I have done it on the output PP files in a weighed way as the header in
average.x says, and it worked..
only to confirm what I got, please correct me if I am wrong.
the first column is the z direction in bohr unit
the second is the average electronic charge at this specific point
the method I am using, is using xcrysden visualization package.
http://www.xcrysden.org/
follow steps in of the kpoints section after you load your input file
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On Thu, Oct 27, 2016 at 10:43 PM, Karim Elgammal wrote:
> Dears;
> "sorry if this topic, maybe repeated"
> Maybe my question seems dump, but I was wanted to calculated the core -
> level shift following the example "CLS_FS". I am using the ONCV
> pseudopotent
like VNL,
I find they use the fermi energy in the NSCF not the SCF as the reference
energy, while in previous posts here, the fermi energy should be the SCF
calculation one. So, shall I keep it by using the SCF fermi energy or I
should use the NSCF one?
--
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Yours;
*Karim
I believe you should use grimme correction to get a converged binding
distance, you can also plot the total energies ranging along 2-4 Å and you
will get a parabolic shape, with equation fitting you can get the binding
distance corresponding to the minimal energy.
__
Hi Pietro!
so can we get it even without QE forge account?
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try to specify a value for 'degauss'; maybe 0.01-0.03
Karim Elgammal
PhD student at KTH
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sorry Ary for my maybe stupid question, but does this means that the Gradient
Correction on Exchange is not replaced in the calculation by the one
implemented in vdW-DF as well in the same fashion Gradient Correction on
Correlation is replaced as well?
Karim Elgammal
PhD student
KTH
thank you!
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simply use CELL_PARAMETERS (angstrom) and delete celldm(1), the code will
work from there and give you the output as CELL_PARAMETERS (angstrom)
Karim Elgammal
KTH
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opinions from experts here, I am just sharing my
experience.
Karim Elgammal
KTH
Sweden
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up to my knowledge internal parallelization is not implemented yet projwfc
and yeah, I do believe sufficient memory is quite important here.
Karim Elgammal
KTH
On Thu, Oct 26, 2017 at 2:14 PM, Martin Gmitra
wrote:
> Dear QE users,
>
> I would like to calculate partial charges
why are you running fixed occupation then want to switch to tetrahedra in
the dos extraction?
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you can get memory related problems even if running in
parallel..I can advice you to compile it in parallel and start with very
small k-point mesh then restart the calculation with larger k-point mesh
until fail so you know the limits of your PC w.r.t the problem to be solved.
Karim Elgammal
KTH
SE
Hi!
I would recommend to use the recommendations comming out from this awesome
work http://materialscloud.org/sssp/
and choose either hi-acc or efficient PP combination, they made a nice
effort there in EPFL where we can use it with confidence.
Karim
KTH
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use less cores per node, so you get more memory
Karim
KTH
Sweden
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I am not experienced with such systems, but I have some comments that may
help you:
- convergency values are quite harsh (1e-8) try reducing it.
- why not to use gaussian smearing as a start
- why didn't specify value for ecutrho?
- maybe starting with smaller k-point mesh then restart upon the res
e commented in the source code,
Modules/funct.f90
as phonon calculations can be extensive and you are testing the waters, I
suggest to use vdw_corr combined with PBE functionals then you can later
use the non-local functioanls, maybe it can be more speedy in your
small systems, the supplied system of ausurf
doesn't work through
it will be great if the docker owner can provide the config line as well!
--
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Yours;
*Karim Elgammal*
researcher
KTH
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Quantum ESPRESSO is supported b
hi
is there a specific reason for enforcing this specific PP?
check the SSSP PP; with their recommended cutoffs as a starting point then
maybe you can restart the same calculation with your preffered PP
how is the vacuum around your molecule?
On Tue, 27 Apr 2021 at 23:50, Karim Elgammal
Dears;
I am calculating the DOS for a structure of graphene-water system on top of
SiO2 hydrogen passivated substrate. I am enabling verbosity = high to see
all details, the calculation go through each k-point, but experiencing some
ScaLAPACK warnings (where I found in this forum that is can be ign
in this calculation, it stops even specifying 8x8x1 k-point mesh.
On Fri, Jun 20, 2014 at 12:22 PM, Karim Elgammal wrote:
> Dears;
> I am calculating the DOS for a structure of graphene-water system on top
> of SiO2 hydrogen passivated substrate. I am enabling verbosity = high to
thank you so much! it works fine with Davidson...I only started using CG
after getting some crashes with Davidson (earlier on other systems).
Yours;
Karim.
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*Karim Elgammal*
PhD at KTH.
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Dears;
sorry for my email, but I believe that problem is associated with memory
usage, so, I think to overcome it, I shall specify more memory per process.
sorry for inconvenience.
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for disk_io I can't alter it to 'high' as a requirement form system
administrator.
I think both options can't interfere with each other.
I didn't try rw86. and I think that is OK to have vdW DF2 on top of PBE
pseudopotentials.
Yours;
Karim.
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e to be able to run on the GPU? as
in the output it specifies that "Program PWSCF v.5.1 starts." with
nothing specified about "GPU".
Can you kindly send me example output file from the GPU enabled code as
well as example shell script for running the pw-gpu?
--
Th
U enabled code as
> well as example shell script for running the pw-gpu?
>
> --
> Thank you and Best Regards;
> *Karim Elgammal*
> *KTH*
>
> *Sweden*
>
>
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XK* system). You will see your
> process/processes attached to the GPUs available on that node and a chunk
> of the memory of the GPUs allocated to one or more instances of pw-gpu.x
>
> HTH
> F
>
>
> On Sep 18, 2014, at 11:13 PM, Karim Elgammal wrote
>
> Dears;
this maybe due to restarting after a crashed or uncompleted job.
also maybe due to exceeding your quota on the cluster.
Yours;
Karim
KTH.
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