Dear all,
Thanks for reading it.
I would like to add some charge to graphene layer by adding tot_charge in
SYSTEM window.
My problem is energy convergence versus vacuum, it isn't converge even at
high vacuum (~30Ang and more), is there any trick to solve this problem?
Thank you,
Zara
_
Here I am attaching my SERVER architecture and GPU device enquiry (text
file)
After whole long day I found some reasons (I don't know whether they are
correct or not ):
Initially I written my GPU was Tesla K40, but it is not. Actual series name
was *NVIDIA Tesla K40m. *Sorry for that, that was my
On Dec 5, 2016, at 2:11 PM, Phanikumar Pentyala wrote:
> After change the compilation command: ./configure --enable-parallel
> --enable-openmp --with-scalapack --enable-cuda --with-gpu-arch=sm_35
> --with-cuda-dir=/usr/local/cuda-8.0/bin --without-magma --with-phigemm (now I
> changed with sca
Thank you for quick reply
So I downloaded QE-GPU version 5.4 and updated my CUDA version to 8.0.
After change the compilation command: *./configure --enable-parallel
--enable-openmp --with-scalapack --enable-cuda --with-gpu-arch=sm_35
--with-cuda-dir=/usr/local/cuda-8.0/bin --without-magma --wit
Sorry forgot half of the answer
acustic branches should be flat along k_z direction, I would check that
is so. If it is not so, maybe you are adding non physical interactions
between periodic images and this can cause the numerical instabilities.
I don't know whether your program is able to
sotos_...@hotmail.com
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Respected Sir.
I have computed the force for the super cell and used the parameter --dim="2 2
1" .
Regards,
Ghadiyali Mohammed Kader
Research Scholar
University of Mumbai.
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Dear Phanikumar,
upgrade to QE v5.4 and upgrade to the latest QE-GPU from GIT
(https://github.com/fspiga/QE-GPU/archive/5.4.tar.gz). I've just create a tag
to simplify checkout operations).
Moreover you want to use MAGMA if you do not use ScaLAPACK. if you disable
both, most likely you will ru
Then one of the 3 acustic branches ( probably the one you gave problems
with ) should be flat.
I don't know how this phononpy works, maybe there is a way to deal
directly with 2D systems, otherwise just find a way to set to 0 all the
interatomic force constants that correspond to interaction
Dear Mohammed,
Have you computed your force constants for a supercell or are you
inter/extrapolating q≠Gamma from the --dim=“1 1 1” force constants? If it’s 1 1
1, try to make a supercell that will give you access to the zone-boundary
points so that your interpolation becomes better.
Best rega
Hi,
The structure is two dimensional similar to bi-layer graphene.
Regards,
Ghadiyali Mohammed Kader
Research Scholar
University of Mumbai.
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Hello Mohammed
If the phonon were computed with phononpy for any numerical problem
maybe you will find more help in the forum of phononpy users.
Could you provide more information about the structure ? Is it 3D or 2D ?
greetings - pietro
On 05/12/2016 08:23, Mohammed Ghadiyali wrote:
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