[QE-users] energy band

[Neelam Swarnkar]

Ok , thanks for the clarification .

On Mon, Jul 20, 2020, 9:47 PM Mona Asadinamin <Mona.a at uga.edu> wrote:

> 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 <mona.a at uga.edu>u <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> 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 <mona.a at uga.edu>u <mona.a at uga.edu>
>
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Neelam Swarnkar <neelamswarnkar35 at gmail.com>
> *Sent:* Monday, July 20, 2020 3:23 AM
> *To:* Quantum ESPRESSO users Forum <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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