[QE-users] energy band

[Mona Asadinamin]

Hi;

So without calculating the band energies that you want in your "scf" calculations, you can not increase your window in the "bands" calculations.

I would again suggest to increase your nbnd, starting from scf.

Best regards;

Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
--------------------------------------
Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>
Phone: +1-215-906-23-92


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Neelam Swarnkar <neelamswarnkar35 at gmail.com>
Sent: Monday, July 20, 2020 10:47 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] energy band

[EXTERNAL SENDER - PROCEED CAUTIOUSLY]

Dear expert and all

I want to choose an energy window for my energy band calculation.
So I want to know that how to define energy window in my bands input file.
Already send in above mail.

On Mon, Jul 20, 2020, 7:38 PM Mona Asadinamin <Mona.a at uga.edu<mailto:Mona.a at uga.edu>> wrote:
Hi;

You can increase your "nbnd" in your scf calculations followed by bands calculations with the same nbnd.


Best regards;


Mona Asadi Namin

Graduate student

Center for simulational physics

University of Georgia

--------------------------------------

Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>


________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Neelam Swarnkar <neelamswarnkar35 at gmail.com<mailto:neelamswarnkar35 at gmail.com>>
Sent: Monday, July 20, 2020 3:23 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: [QE-users] energy band

[EXTERNAL SENDER - PROCEED CAUTIOUSLY]

Dear expert and all

I have done bands calculation , or fermi energy is -0.1382 Ry .
but not received energy bands above this fermi energy , only received bands till -0.18 Ry energy .

so, how can I calculate the above energy bands in my DFT calculation? I am using qe-6.3 .

input file also attached.
&control
    calculation = 'bands',
    prefix = 'Dope-Zn4Sb3_exc1',
    outdir = './tmp/'
    pseudo_dir = './'
    verbosity = 'high'

 /
 &system
    ibrav =  4,
    celldm(1)= 23.1132402,
    celldm(3)= 1.016106614,
    nat =  12,
    ntyp = 3,
    nbnd = 80,

    ecutwfc = 27,
    ecutrho = 136

 /
 &electrons
    mixing_beta = 0.6
 /

 ATOMIC_SPECIES
 Zn 60.00  Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
 Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
 Ge 64.00  Ge.pbe-dn-kjpaw_psl.1.0.0.UPF


ATOMIC_POSITIONS {crystal}
Ge  1.000000   0.866025    1.016107
Zn  1.016107   1.000000    0.866025
Zn  0.866025   1.016107    1.000000
Zn -0.366025  -0.500000   -0.516107
Zn -0.516107  -0.366025   -0.500000
Zn -0.500000  -0.516107   -0.366025
Sb -1.000000  -0.866025   -1.016107
Sb -1.016107  -1.000000   -0.866025
Sb -0.866025  -1.016107   -1.000000
Sb  0.366025   0.500000    0.516107
Sb  0.516107   0.366025    0.500000
Sb  0.500000   0.516107    0.366025


K_POINTS (crystal_b)
10

 0.00000    0.00000    0.00000   40  !l
 0.50000    0.00000    0.00000   40  !A
 0.33333    0.33333    0.00000   40  !K
 0.00000    0.50000    0.00000   40  !H
 0.00000    0.00000    0.00000   40  !M
-0.00000    0.00000    0.50000   40  !L
 0.50000    0.00000    0.50000   40
 0.33333    0.33333    0.50000   40
 0.00000    0.50000    0.50000   40
-0.00000    0.00000    0.50000   40

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