[QE-users] energy band
Mona Asadinamin
Mona.a at uga.edu
Mon Jul 20 16:08:04 CEST 2020
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>
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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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