please let me know what i am doing wrong
title = 'band structure of Al' ,
calculation = 'bands',
restart_mode = 'from_scratch' ,
outdir = './out' ,
pseudo_dir = './' ,
prefix = 'al' ,
verbosity = 'default',
/
i took out k points for Al using Xcrysden
this is input
title = 'band structure of Al' ,
calculation = 'bands',
restart_mode = 'from_scratch' ,
outdir = './out' ,
pseudo_dir = './' ,
prefix = 'al' ,
verbosity = 'default',
/
Hello experts
I am quite new to quantum espresso. I have fair share of idea for creating
input file for single unitcell ,but I don't know how to construct any kind
of 2D material in terms of single or multiple layers.
Any suggestions or links in this regard will be very helpful.
Thank You.
First you need to specify what type of material you are interested. If its
a metal and there will be smearing it won't show any band gap.
For band gap put occupation as fixed and define nbnd in system namelist..
On Sun 9 Aug, 2020, 2:39 PM Mubeen Jamal,
wrote:
>
>
Dear QE experts,
I am a beginner in QE. I am a little confused about choosing an intial
value for ecutwfc in case its a molecule having multiple different atoms.
Please suggest me what can do to choose ecutwfc value in the intial scf
calculation?
Thanks..
Dear qe experts,
I use QE 6.4.1 on ubuntu pc configured for parallel running. i am trying to
calculate bandstructure of iron.I am able to get scf.out file and bands.out
file through pw.x, but i am unable to extract eigen value information using
bands.x. I run into some namelist error.
Program
Thanks a lot
I somehow missed it.
On Mon 20 Jul, 2020, 6:19 PM Lorenzo Paulatto, wrote:
>
> >
> >outdir = './out',
> >prefix = 'fe',
> >fillband = 'febands.dat',
> > /
> >
>
> Too many "l" in filband
>
> cheers
>
>
> --
> Lorenzo Paulatto - Paris
>
Dear Experts,
I am new to quantum espresso and having some problem regarding checking
convergence.
Is there anyway to perform it through scripting?
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list
Dear members,
Is it possible to do a vc-relax setting ibrav=0 and not providing celldm?
I tried it and although i specified namelist , each time it says it
can not find namelist but when I am running relax , I am facing no
problem.
job107966.pw.in
Description: Binary data
, University of Ulsan,
> 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
> minkyup...@ulsan.ac.kr
> +82-52-259-1473
> ====
>
> On 16 Jan 2021, at 11:39 AM, Satyasiban Dash ph19d005 <
> ph19d...@smail.iitm.ac.in> wrote:
>
&
Dear members,
I would like to dope an impurity in the lmo structure. So, do I need to to
ceate a supercell or I can just replace the impurity atom with host one?
LaMnO3_mp-17554_primitive(1).cif
Description: Binary data
___
Quantum ESPRESSO is
t by exchanging the atom in this
> structure, you'd be overrepresenting effects of the defects you're trying
> to model, however this will of course depend on your specific situation.
> Hope this helps.
>
> Regards,
> Robert Stanton
>
> On Sat, Jan 16, 2021 at 2:2
Dear members,
I am traying to calculate the band structure but it was crash ,I am
attaching the band,x input file please take a look and suggest.
Thank You.
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users mailing list
./job$tpdir/job$tpdir.bands.in $PBS_O_WORKDIR/.
mv ../job$tpdir/job$tpdir.bands.out $PBS_O_WORKDIR/.
On Sat, Jan 23, 2021 at 4:16 PM Satyasiban Dash ph19d005 <
ph19d...@smail.iitm.ac.in> wrote:
> Dear members,
> I am traying to calculate the band structure but it was crash ,I am
> a
Dear members,
I was trying to check the energy convergence with ecutwfc by varying value
of 5 ,from 75 to 110 and the rest of the parameters remaining the same. It
ran well for 115 but crashed for other values
crashed.
This is what I got as error except ecutwfc 115 Ry and ecutrho 1200
Dear members,
I have been trying to do a vc-relax calculation and ii am facing issues
regarding convergence. I tried to vary ecutwfc from 90-120 and k poins 6-12
but the same issue remains. I am attaching the input and
pseudopotential used plz check.
new
Description: Binary data
Dear members,
I have been trying to calculate phonon spectra using qe-6.7 .Although I am
able to calculate scf , I am facing a namelist error in case of ph.x .
Please point out what's going wrong
scf file
calculation = 'scf'
etot_conv_thr = 4.00d-05
forc_conv_thr =
Dear members,
I have been trying to calculate phonon spectra and both scf and ph.x
calculations went smoothly.
But while going for q2r.x I am facing the same problem. I am providing scf
input,ph.x input and q2r input and output below. Please let me know what I
am doing wrong.
scf input
Thank you Sir for your response.
What Can I do to improve it?
Do it need to change the smearing to fixed ?
Will that help?
On Sat, 3 Jul, 2021, 10:07 pm Paolo Giannozzi,
wrote:
> On Fri, Jul 2, 2021 at 3:59 PM Satyasiban Dash ph19d005 <
> ph19d...@smail.iitm.ac.in> wrote:
>
Dear members,
calculation = 'scf'
etot_conv_thr = 4.00d-04
forc_conv_thr = 1.00d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
degauss = 7.3498618000d-03
ecutrho =
Dear Users
I was trying to calculate ILDOS for one structure but regardless of what
put in emin and emax I always get the same values in x axis.
Please comment how to get rid of it and what is exactly emin and emax
signifies in this case?
___
Quantum
Dear User
I have a doubt regarding smearing and occupation.
1. In case of application of Fermi-Dirac as occupation can increasing the
smearing value can be considered same as increasing temperature?
2. Does quantum espresso or any supported third party program provides
support for temperature
Dear User
Is there any way to plot bands indicating corresponding atomic orbitals ?
Is there any inbuilt tool in qe or any third party software available for
this ?
please let me know .
Thank You
Satya
Reseach Scholar
IIT Madras
___
Quantum ESPRESSO
Dear Users
I am trying to apply an electric field in a unit cell and check how its
affecting its LDOS. But before moving forward with this I have few doubts
regarding this. Please let me know if possible
1. Does application of electric field affect any change in LDOS and can it
be observed for
Dear Users
I used qe 6.8 to calculate projwf and pdos contain data for each indivisual
orbital and total density of state for that prticular orbital.
Now is there any way to distinguish sub oorbital like px,py,pz from those
coloums.
Thank You.
Satya
Research Scholar
IIT Madras
Dear Users
I have been trying to incorporate electric fields in my calculations.
Actually I need to check the effect of the electric field on the LDOS of my
system. So I am confused about the use of lefield or tefield.
And other thing is I am confused about the nature of smearing if I go ahead
Dear Users
I am trying to apply an electric field in a unit cell and check how its
affecting its LDOS. But before moving forward with this I have few doubts
regarding this. Please let me know if possible
1. Does application of electric field affect any change in LDOS and can it
be observed for
Dear Experts
I have few doubts on the application of electric field.
In my case whole DoS was shifting by an amount of 10 Volt
1. Does the fermi level shift upon the application field ?
2. If it shifts what is the acceptble value for a fileld of 0.1 V in z
direction ?
Thanks & Regards
Satya
Dear Users
I have a doubt regarding field application in perpendicular direction. Is
there any way to keep field constant throughout the structure in any
particular direction and check effects in DoS ?
Thanks & Regards
Satya
IIT Madras
Research Scholar
Dear Users,
I have been trying to calculate local dos for a heterostructure. So ,is
there anyway to calculate it directly ?
Currently I am taking the individual ldos values from proj.x calculation
and adding.
Is this approach correct or there is any direct tool to calculate it
through quantum
18 50
> Email : pascal.bou...@univ-amu.fr
>
>
>
>
>
>
>
>
>
>
> Le 26 juil. 2021 à 10:30, Paolo Giannozzi a écrit
> :
>
> It works for me
>
> PG
>
> On Mon, Jul 26, 2021 at 9:38 AM Satyasiban Dash ph19d005 <
> ph19d...@smail.iitm.ac.in> w
Dear Users
I have been trying to figure out stm image of one of the examples given in
qe-6.7 but while running with pp.x I am getting the following result
Error in routine postproc (1):
reading inputpp namelist
The input file
prefix = 'alas' ,
Dear Users
I have few doubts regarding implementation of Phonon with qe
1. Does the k grid value affect spectra results in general or can we set a
small grid like (2,2,2) ?
2. Does supercell change the spectra in any other way instead of just
increasing mode?
Thank You.
Satya
Research
Dear Users
I have been trying to calculate the properties of a heterojunction
consisting of a cubic and wurtzite structure along Z-direction.Instead
applying proper vacuum of around 20 angstrom I don't get any band gap.
After relaxation the structure is losing its symmetry. Please suggest to me
Dear Users
Hope you are doing well. I am planing add charged vacancy into a bulk
system. Although tot_charge command takes care of the charged cell, does it
also work in case there are multiple vacancies in the same cell?
Thank You.
Satya
PhD scholar
an lead to significant
> shifts of band edges, yielding a metallic character of the
> semiconductor junction.
>
> HTH
> Giuseppe
>
> Quoting Satyasiban Dash ph19d005 :
>
> > Yes . Thank you for the clarification. I am trying to match (0001)
> surface.
> > B
Dear Users
I have been trying to calculate a heterostructure with a slab model. I
have followed most of the examples given in the forum and tried it still I
am getting a metallic band structure. I have used the K-path generation
tool provided in "material project" website to generate k-path. I
tia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> On 28 Apr 2022, at 0
Dear users
I am trying to find out average charge density at the interface of a
heterostructure. So will average.x will be able to perform it?
I have already calculated interfacial density but not sure about enegy
window parameter used in case of average.x. Please confirm it .
Thank you.
Satya
+39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno mar 30 mag 2023 alle ore 22:19 Satyasiban Dash ph19d005 <
> ph19d...@smail.iitm.ac.in> ha
ype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno mer 31 mag 2023 alle ore 06:37 Satyasiban Dash ph19d005 <
> ph19d...@smail.iitm.ac.in> ha scritto:
>
>&g
Dear users,
I am planning to calculate charge density difference at interface of a
heterostructure. So I underwent relaxation of cell ,then scf of hetero
structure, so here are my small doubts
1. Do I need to delete one layer and calculate scf with same lattice cell
and atomic position and do
Dear users,
I need to calculate interfacial charge density . So I finished 3 scf
calculations . But while calculating charge density under pp.x will the
prefix and output directory for all filplot file will be different or all
of it needs to be remain in same folder ?
Thank You.
Satya
Research
Dear users,
I am trying to generate an orbital charge decomposed plot. Can anyone
suggest what should be taken as band number from xmgr file?
The below column is one of 400 columns in the output file xmgr
0. -5.5720
0.0577 -5.5720
0.1155 -5.5730
0.1732 -5.5750
0.2309
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