Thanks,
Is there a way I can modify any file in the directory to remove this error?
Asad Mahmood
University of Nebraska-Lincoln
From: users on behalf of Paolo
Giannozzi
Sent: Monday, June 21, 2021 5:39 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE
on't know if this will work at all.
>
> So, either dipfield = .true. or assume_isolated ='2d'
>
> Thomas
>
> On 11/13/18 11:45, Asad Mahmood wrote:
>
> Thanks Thomas for reply. So I need to include both flags(i.e dipfielf =
> .true and assume_isolated ='2d' ) in relax or s
Sorry, I forgot to add affiliation.
Asad Mahmood
Reseach Assistant
Q.A.U, Islamabad
Pakistan
On Tue, Nov 13, 2018, 12:38 PM Asad Mahmood Hi,
>
> I have a hexagonal graphene(or any other) monolayer and I hydrogenate(or
> flourinate, etc.) on the top surface only (single sided). Is t
Hi,
I have a hexagonal graphene(or any other) monolayer and I hydrogenate(or
flourinate, etc.) on the top surface only (single sided). Is there need to
use flag dipfield = .true ? What is benefit or disadvantage of using this
flag for optimization of L.C or bond length?
I am using 20 angstrom
That makes sense. Thank you so much for such a detailed reply.
On Thu, Oct 4, 2018, 2:47 AM Lucas Nicolás Lodeiro Moraga <
lucas.lode...@ug.uchile.cl> wrote:
> Hi, I have never done that calculation in QE, but i think i understand the
> colums, by spectroscopic sense.
> If the SOC is on, you
) mean?
Clearly , j1.5 and j0.5 are due to L+/S and L-S respectively.
*Q#2:* How can we think of px, py and pz from these new labelled files?
Regards,
Asad Mahmood,
Research Assistant
Department of Physics
Q.A.U, Islamabad,
Pakistan
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No one replies :-(
I also write my affiliation now at the end of email. Still no reply
Asad Mahmood,
Research Student,
Department of Physics,
QAU, Islamabad,
Pakistan
On Fri, Sep 28, 2018 at 4:26 PM Asad Mahmood
wrote:
> Here is the input file:
>
>
> calcul
used 0.5 0 0 but
it is xk=( -0.5, 0.28868, 0.0 ).
Moreover, I get the same result for M2 and M3 (which should not happen
because then Z2 = 0 which contradicts the dedfinitions of TI)
Please help.
On Thu, Sep 27, 2018 at 4:19 PM Asad Mahmood
wrote:
> Hi everyone,
>
> I
symmetry which
implies that I can find parity eigen values at different bands(then I can
find Z2 Topological Invariant using parity eigen values).
My question is:
How can we obtain parities (or directly Z2 values, if possible) using
Quantum Espresso for a given band diagram?
Regards,
Asad Mahmood
Dear Thomas,
I did not include dipole correction. In fact I never heard about it and new
2D cutoff technique.
Asad Mahmood,
Physics Department
Quaid e Azam University,
Islamabad, Pakistan
On Mon, Sep 17, 2018, 2:02 PM Thomas Brumme
wrote:
> Hi Asad,
>
> did you consider to include
Hi,
I did relax calculation for monolayer Germanene (honeycomb) with about 20
angstrom vacuum between two layers. I did it for single sided
hydrogenation. Final relaxed coordinates gave me different values of Ge-H
bond length. One was 1.49 angstrom while other was 1.52 angstrom. Buckling
length
Hi,
I am working with some 2D material and putting biaxial strain in it. At
some particular value of lattice constant the band structure shows band
inversion at Gamma point. I want to calculate Z2 topological invariant.
Please help me in computing it.
Thanks,
Asad Mahmood
QAU Islamabad,
Pakistan
ble. Kind
> regards
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On Fri, 31 Aug 2018, 23:11 Asad Mahmood, wrote:
>
>> Please reply anyone who may know the solution to this issue. It is very
>> urgent and I am unable to fi
Please reply anyone who may know the solution to this issue. It is very
urgent and I am unable to find it anywhere.
Anxiously waiting.
On Thu, Aug 30, 2018, 11:03 PM Asad Mahmood
wrote:
> Hi,
>
> In trying to compute spin-polarized band structure along-with turning on
> spin or
ween C and
> fortran, affecting it. I have never ever seen such problem.
>
> On Thu, Aug 30, 2018 at 8:08 PM, Asad Mahmood
> wrote:
>
>> Thanks for the reply. I tried "mpirun -np 8 pw.x -in relax.in" but still
>> the same error.
>> Another thing I would l
one of you guys to how to plot
these type of files to get useful information (in gnuplot)? Any help would
be appreciated.
Regards
Asad Mahmood,
Physics Department,
QAU, Islamabad,
Pakistan
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https
t 10:58 PM, Paolo Giannozzi
wrote:
> There is no error in your data, but "reading input from standard data"
> suggests that you are doing something like "pw.x < input_file". Try "pw.x
> -in input_file" instead.
>
> Paolo
>
> On Thu, Aug 30, 2
Hi,
In trying to compute spin-polarized band structure along-with turning on
spin orbit coupling for hydrogenated silicene. For this I included the
following lines in input file:
nspin = 2
starting_magnetization = 0.7
noncolin = .true
lspinorb = .true
But I get an error:
Program PWSCF
Hi there,
I am trying to perform a 'relax' calculation for a supercell containing 16
atoms. I checked it carefully. The error appears in output file :
Program PWSCF v.5.2.0 starts on 30Aug2018 at 22:15:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum
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