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 <[email protected]> wrote: > Ok , thanks for the clarification . > > On Mon, Jul 20, 2020, 9:47 PM Mona Asadinamin <[email protected]> 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:[email protected] <[email protected]>u <[email protected]> >> >> Phone: +1-215-906-23-92 >> >> >> ------------------------------ >> *From:* users <[email protected]> on behalf of >> Neelam Swarnkar <[email protected]> >> *Sent:* Monday, July 20, 2020 10:47 AM >> *To:* Quantum ESPRESSO users Forum <[email protected]> >> *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 <[email protected]> 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:[email protected] <[email protected]>u <[email protected]> >> >> >> ------------------------------ >> *From:* users <[email protected]> on behalf of >> Neelam Swarnkar <[email protected]> >> *Sent:* Monday, July 20, 2020 3:23 AM >> *To:* Quantum ESPRESSO users Forum <[email protected]> >> *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 >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > >
band=120, carrier vs mu plot.odt
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