Hi,
Thank for the description on how to select the values of emaxpos and eporeg,
Is it possible to apply an electric field in the direction other than z, where
there is no vacuum, and if so what would be the process of selecting the value
of emaxpos and eporeg?
As an example: a graphene
Dear All,
Is it possible to use the sawtooth method as I require smearing for applying
electric field parallel to a system?
I do understand the parameter edir can be used to specify the direction, but it
also specifies the direction of vacuum.
I mean, I have a vacuum along the z-direction
<thomas.bru...@uni-leipzig.de>
Sent: Monday, January 8, 2018 3:33 PM
To: PWSCF Forum; Mohammed Ghadiyali
Subject: Re: [Pw_forum] Applying sawtooth filed parallel to a system
Dear Ghadiyali Mohammed Kader,
applying the electric field parallel to the system, thus placing the potential
<thomas.bru...@uni-leipzig.de>
Sent: Monday, January 8, 2018 4:00 PM
To: Mohammed Ghadiyali; PWSCF Forum
Subject: Re: [Pw_forum] Applying sawtooth filed parallel to a system
Dear Ghadiyali Mohammed Kader,
there was no input file attached to your mail. Anyway... The electric field via
"t
.
From: Thomas Brumme <thomas.bru...@uni-leipzig.de>
Sent: Monday, January 8, 2018 4:43 PM
To: Mohammed Ghadiyali; PWSCF Forum
Subject: Re: [Pw_forum] Applying sawtooth filed parallel to a system
Dear Ghadiyali Mohammed Kader,
the paper by Meyer and Vanderbilt is fine - no use to read t
uary 8, 2018 6:26 PM
To: Mohammed Ghadiyali; PWSCF Forum
Subject: Re: [Pw_forum] Applying sawtooth filed parallel to a system
Dear Ghadiyali Mohammed Kader,
the paper by Meyer and Vanderbilt does include a discussion about the "dipole
correction".
The whole story (why a dipole corr
Dear All,
I am having following error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B6D7C4446F7
#1 0x2B6D7C444D3E
#2 0x2B6D7D31826F
#3 0x41CEF1 in atomic_wfc_nc_proj_ at atomic_wfc_nc_proj.f90:113
#4 0x4157FE in
Hi All,
I have few questions regarding CUDA support of Quantum ESPRESSO, as we are
planning to procure a server. And one of the configurations we are looking into
has dual Intel Xeon cpu's and four nvidia's graphic cards, similar to
this:http://www.thinkmate.com/system/gpx-xt4-2160v3-titan
1.
Hi All,
I have few questions regarding CUDA support of Quantum ESPRESSO (QE), as we are
planning to procure a server. And one of the configurations we are looking into
has dual Intel Xeon cpu's and four nvidia's graphic cards, similar to
this:http://www.thinkmate.com/system/gpx-xt4-2160v3-titan
Dear All,
I interested in looking in the properties of the Helium 3, so for the same
reason I am using the .CIF files for the creation of the input file via Virtual
Nano Lab (Free version for the academic users). The problem is it giving me
very different QE inputs .i.e. if I use the .CIF file
Dear All,
I am a research scholar at dept. of Physics, University of Mumbai. I am
currently interested to work on the Topological insulator materials and for the
same I require to perform DFT calculations with spin orbital coupling (SOC).
only thing I found in the pw.x manual was of including
Hello,
I 'm currently tying to learning Quantum Espresso using tutorials give but I 'm
not able to run the excises. I 'm constantly getting this error
%%
Error in routine readpp (2): file
Hi everybody,
I have created a input file for pw.x (posted below)
calculation = 'scf',restart_mode='from_scratch',pseudo_dir
= '/home/material/Desktop/espresso-5.1/pseudo/',
outdir='/home/material/Desktop/espresso-5.1/',prefix = 'he',verbosity =
'high' / ibrav = 2,
Hi,
I have a simple question can QE or CP can be used for computing properties of
Polymers and Liquid Crystals. What I mean is if I run a calculation on a
polymer in nscf/cp as insulator and compute their properties like Charge
density, DOS and Band gap. will the results hold, if no what kind
Dear All,
I am trying to do phonon dispersion calculation to determine the stability of
my system. Can please some one please provide me with the documentation for
q2r.in and matdyn.in, I am unable to find those.
Regards,Ghadiyali Mohammed Kader,Research Student,Dept. of Physics,University
of
Dear All,
It would be very helpful if someone can inform me as how to convert or define a
crystal structure in the combination of ibrav = 0 and CELL_PARAMETERS in bhor
rather than the normally used combination of ibrav = 0 and CELL_PARAMETERS in
alat.
As I what to use phononpy for the
Dear All,
After performing the geometry optimization twice, I am still getting negative
phonon dispersion.
For first geometry optimization I used following tags
calculation = 'vc-relax' ion_dynamics = 'bfgs'
cell_dofree = 'shape'
And for second time I used following tags
calculation =
Thanks for the Reply.
The negative frequencies are not just at gamma but along the axis of k vector
(please check attachment for phonon dispersion png)
>> If somewhere else, you have a phase instability and a soft phonon mode
>>(if it's a charge density wave, not evident say GGA will be good
Dear All,
I am getting an error as
%%
Error in routine find_mode_sym (1): unknown mode symmetry
%%
stopping ... unknown mode
>input so we can see what is happening.
>
>Andrea
>
>
>Quoting Mohammed Ghadiyali :
>
>> Dear All,
>> I am getting an error as
>>
>>
%%
>>Erro
Hi,
I have no comments on why is your calculation not being successful. But I would
suggest you to use Phononpy for phonon calculations. It is a free and quite
simple to use with the sophistication required.
Regards,
Ghadiyali Mohammed Kader.
___
Hi,
This research paper might also help, It contains high symettry path for all
systems.
link: https://arxiv.org/abs/1004.2974
Regards,
Ghdaiyali Mohammed Kader.
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Dear All,
I am working on a bilayer tin system and has performed geometry relaxation
using Quantum Espresso 5.4.0 of the structure via:
1. One relax calculation - for coordinate relaxation
2. One vc-relax calculation with cell_do_free as 2Dxy - for coordinate and cell
shape relaxation
Hi,
The structure is two dimensional similar to bi-layer graphene.
Regards,
Ghadiyali Mohammed Kader
Research Scholar
University of Mumbai.
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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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Pw_forum@pwscf.org
Respected Sir,
Thank you for your suggestion.
Regards,
Ghadiyali Mohammed Kader
Research Scholar
University of Mumbai.
___
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Dear All,
I 'm trying to do the K resolved DOS calculation with the Spin orbit coupling
and it is giving me the following error:
(I am also attaching the output file)
projwfc.x:30748 terminated with signal 11 at PC=41e746 SP=7709e6e0.
Backtrace:
projwfc.x[0x41e746]
projwfc.x[0x40aef8]
I have not tested on the QE Version 6.0, I am currently using QE 5.4.0
Regards,
Ghadiyali Mohammed Kader
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Hi All,
I 'm working on band structure of stanene - with and with spin orbit coupling
(SOC). I have been able to replicate the
results but I 'm not getting how should I detect the band inversion due to SOC.
I have performed the k resolved DOS
for the same, but I am not to determine any
Hi All,
I 'm working on band structure of Stanene - with and without Spin Orbit
Coupling (SOC). I have been able to replicated
the reported results, but I 'm not getting how should I detect the band
inversion due to SOC. I have performed K resolved
DOS, for the same. But I 'm not able to
Dear ALL,
I and currently working on the bi-layer 2D tin and I having band splitting when
SOC is implemented.
I want to further investigate this band splitting, similar to the work
published here:
J. Phys. Chem. Lett. 2016, 7, 2175?2181 (10.1021/acs.jpclett.6b00693)
Here they have
Thanks for the reply.
Basically this is what I should do
noncolin = .true.,
lspinorb = .true.,
starting_magnetization = 0,
But after this would I be able to get the spin up and down components in the
band structure separate?
Regards,
Ghadiyali Mohammed Kadre
Dear ALL,
I have asked this question before but I 'm not getting a solution to my problem.
I 'm doing SOC calculation on bilayer 2D tin, in the band structure I am
getting band splitting,
I suspect that band splitting is due to the UP and DOWN spin of the electron.
For verifying I need to
Thanks, Federico for the reply.
I do understand that when SOC is used than spin polarization is not considered.
But that's the problem the paper which I 'm referring does talk about it and
do provide the information regarding
the spin polarization, in the paper "Valence Band Splitting on
Dear ALL,
I 'm want to compute charge density at specific k-points and have came across
this post:
http://qe-forge.org/pipermail/pw_forum/2013-May/101699.html
and further this blog article (google translated):
Dear ALL,
I 'm want to compute charge density at specific k-points and have came across
this post:
http://qe-forge.org/pipermail/pw_forum/2013-May/101699.html
and further this blog article (google translated):
Dear All,
I am trying to do recreate the one dimensional energy bands [fig 1] in the
paper "Quantum Spin Hall effect in Graphene" by C. L. Kane (Ref 1). For it I
need to give kpoints path as 0 to pi/a to 2pi/a.
So is this format correct
KPOINTS {tpiba_b}
2
0.00.00.0 100
1.0
Dear All,
I am trying to do recreate the one dimensional energy bands [fig 1] in the
paper "Quantum Spin Hall effect in
Graphene" by C. L. Kane (Ref 1). For it I need to give kpoints path as 0 to
pi/a to 2pi/a.
So is this format correct
KPOINTS {tpiba_b}
2
0.00.00.0 100
1.0
Thanks for the reply.
I need to calculate the egde states, which is basically like a nano ribbon the
fig 1 in the paper has insert which depicts
it. Attaching the image of the fig 1 form the paper.
Regards,
Ghadiyali Mohammed Kader.
Paper:
Dear all,
I intend to do calculations on a bilayer system with perpendicular electric
field applied to it, as per the documentation and few forum post I am required
to do following modifications:
tefield = .true.,
dipfield = .true.,
emaxpos
Hi,
It might be because you have not geometry optimized your system completely.
I recommend you to run a relax calculation with following parameters changed,
they might seem overkill but they work:
in CONTROL
etot_conv_thr = 1.0D-6,
forc_conv_thr = 1.0D-5,
in
Hi,
It might be because you have not geometry optimized your system completely.
I recommend you to run a relax calculation with following parameters changed,
they might seem overkill but they work:
in CONTROL
etot_conv_thr = 1.0D-6,
forc_conv_thr = 1.0D-5,
in
Hi all,
I am getting an error while computing the phonon dispersion of a 2D material
layer similar to trilayer graphene.
I am using the example no 14 of Phonon as the guide.
As per the procedure first, I perform an SCF calculation with the k-point grid
of 15 X 15 X 1, followed by a ph.x
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