[QE-users] energy band

[Neelam Swarnkar]

dear Expert and all

I have changed the nbnd value from 80 to 120 . but after that the value of
fermi energy is not getting in the graph. how could i increase this value.

Please , tell me if anyone knows the answer.

thanks

On Mon, Jul 20, 2020 at 10:16 PM Neelam Swarnkar <neelamswarnkar35 at gmail.com>
wrote:

> 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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>>
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>
>
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