[QE-users] Query Regarding Unusual Output in projwfc.x Projected Band Structure
Paolo Giannozzi
paolo.giannozzi at uniud.it
Sat May 3 17:21:30 CEST 2025
The Te pseudopotential file does not contain any l=2 atomic orbitals (or
at least, I don't see any). Maybe this is the reason?
Paolo
On 03/05/2025 17:13, Kaenat via users wrote:
> Dear All,
> I am writing to seek your advice regarding some unusual results I've
> obtained while performing projected band structure calculations using
> projwfc.x. The output exhibits two concerning features:
> 1) Missing Projections:
> Several bands show zero projection weight (|psi|^2 = 0.000) at multiple
> k-points. For example:
>
> ==== e( 21) = 8.73769 eV ====
> |psi|^2 = 0.000
> ==== e( 22) = 8.73769 eV ====
> |psi|^2 = 0.000
> ...
> ==== e( 26) = 11.60915 eV ====
> |psi|^2 = 0.000
>
> 2) Discontinuities in Band Structure:
> The projected band structure plots show unexpected gaps and discontinuities.
>
>
> I have attached the following files for your reference:
> Complete input files (SCF, bands, projwfc)
> Total and partial band structure plots
> Full projwfc.x output
>
> Could you please advise whether:
> These observations might indicate a problem with my calculations
> This could be expected behavior under certain circumstances
> There are specific parameters I should check or modify
> I would be very grateful for any insights or suggestions you might have
> to resolve these issues.
> Thank you in advance for your time and assistance.
>
> Best regards,
> Kaenat Hamidi
> Department of Physics
> University of Tehran
> Tehran, Iran
>
> *********************************************************
> calculation = 'scf'
> &CONTROL
> etot_conv_thr = 1.0000000000d-08
> forc_conv_thr = 1.0000000000d-07
> outdir = './out/'
> prefix = 'AlTe'
> pseudo_dir = './'
> tprnfor = .true.
> tstress = .true.
> verbosity = 'high'
> /
> &SYSTEM
> ibrav = 0
> nat = 8
> ntyp = 2
> ecutwfc = 60
> ecutrho = 600
> nosym = .false.
> occupations = 'smearing'
> degauss = 0.02
> smearing = 'gaussian'
> /
> &ELECTRONS
> conv_thr = 1.6000000000d-14
> electron_maxstep = 80
> mixing_beta = 4.0000000000d-01
> !diagonalization = 'cg'
> /
> ATOMIC_SPECIES
> Al 26.981538 Al.pbe-n-rrkjus_psl.1.0.0.UPF
> Te 127.6 Te.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS (crystal)
> Te 0.2500243302 0.7499756698 0.5000000000
> Te 0.2499756698 0.2499756698 0.0000000000
> Te 0.7499756698 0.2500243302 0.5000000000
> Te 0.7500243302 0.7500243302 0.0000000000
> Al 0.2500418548 0.7499581452 -0.0000000000
> Al 0.7499581452 0.2500418548 -0.0000000000
> Al 0.7500418548 0.7500418548 0.5000000000
> Al 0.2499581452 0.2499581452 0.5000000000
> K_POINTS automatic
> 16 16 16 0 0 0
> CELL_PARAMETERS (angstrom)
> 5.868135925 0.000000000 0.000000000
> 0.000000000 5.868135925 0.000000000
> 0.000000000 0.000000000 5.868122122
> ************************************************************************
> 2)band:
> calculation = 'bands'
> &CONTROL
> etot_conv_thr = 1.0000000000d-08
> forc_conv_thr = 1.0000000000d-07
> outdir = './out/'
> prefix = 'AlTe'
> pseudo_dir = './'
> tprnfor = .true.
> tstress = .true.
> verbosity = 'high'
> /
> &SYSTEM
> ibrav = 0
> nat = 8
> ntyp = 2
> nbnd= 28
> ecutwfc = 0
> ecutrho = 600
> nosym = .false.
> occupations = 'smearing'
> degauss = 0.02
> smearing = 'marzari-vanderbilt'
> /
> &ELECTRONS
> conv_thr = 1.6000000000d-14
> electron_maxstep = 80
> mixing_beta = 4.0000000000d-01
> diagonalization = 'cg'
> /
> ATOMIC_SPECIES
> Al 26.981538 Al.pbe-n-rrkjus_psl.1.0.0.UPF
> Te 127.6 Te.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS (crystal)
> Te 0.2500243302 0.7499756698 0.5000000000
> Te 0.2499756698 0.2499756698 0.0000000000
> Te 0.7499756698 0.2500243302 0.5000000000
> Te 0.7500243302 0.7500243302 0.0000000000
> Al 0.2500418548 0.7499581452 -0.0000000000
> Al 0.7499581452 0.2500418548 -0.0000000000
> Al 0.7500418548 0.7500418548 0.5000000000
> Al 0.2499581452 0.2499581452 0.5000000000
> K_POINTS crystal
> 602
> 0.0000000000 0.0000000000 0.0000000000 1.0
> -0.0064935065 0.0000000000 0.0000000000 1.0
> -0.0129870130 0.0000000000 0.0000000000 1.0
> -0.0194805195 0.0000000000 0.0000000000 1.0
> -0.0259740260 0.0000000000 0.0000000000 1.0
> -0.0324675325 0.0000000000 0.0000000000 1.0
> ...
> CELL_PARAMETERS (angstrom)
> 5.868135925 0.000000000 0.000000000
> 0.000000000 5.868135925 0.000000000
> 0.000000000 0.000000000 5.868122122
> ****************************************************************
> &projwfc
> outdir='./out/'
> prefix='AlTe'
> Emin=-30, Emax=35.0, DeltaE=0.01
> kresolveddos = .true.
> filpdos="AlTe.pdos"
> /
> *******************************************************************
>
> projwfc.out --> https://n.uguu.se/FHZwbDxN.out
>
>
> Total band --> https://d.uguu.se/FsxkqQWS.png
>
>
> Projected band --> https://d.uguu.se/dHvPNcaa.png
>
>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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