<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body><div id="rl-msg-be49cfbcaa6b0cbff435f7f2953c67b5" class="b-text-part html"><div class="mail-body"><div>Dear All,<br></div><div>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: <br></div><div>1) Missing Projections:<br></div><div>Several bands show zero projection weight (|psi|^2 = 0.000) at multiple k-points. For example:<br></div><div><br></div><div>==== e( 21) = 8.73769 eV ====<br></div><div> |psi|^2 = 0.000<br></div><div>==== e( 22) = 8.73769 eV ====<br></div><div> |psi|^2 = 0.000<br></div><div>...<br></div><div>==== e( 26) = 11.60915 eV ====<br></div><div> |psi|^2 = 0.000<br></div><div><br></div><div>2) Discontinuities in Band Structure:<br></div>The projected band structure plots show unexpected gaps and discontinuities.<div><br></div><div><br></div><div>I have attached the following files for your reference:<br></div><div>Complete input files (SCF, bands, projwfc)<br></div><div>Total and partial band structure plots<br></div><div>Full projwfc.x output<br></div><div><br></div><div>Could you please advise whether:<br></div><div>These observations might indicate a problem with my calculations<br></div><div>This could be expected behavior under certain circumstances<br></div><div>There are specific parameters I should check or modify<br></div><div>I would be very grateful for any insights or suggestions you might have to resolve these issues.<br></div><div>Thank you in advance for your time and assistance.<br></div><div><br></div><div>Best regards,<br></div><div>Kaenat Hamidi<br></div><div>Department of Physics<br></div><div>University of Tehran<br></div><div>Tehran, Iran<br></div><div><br></div><div> *********************************************************<br></div><div> calculation = 'scf'<br></div><div>&CONTROL<br></div><div> etot_conv_thr = 1.0000000000d-08<br></div><div> forc_conv_thr = 1.0000000000d-07<br></div><div> outdir = './out/'<br></div><div> prefix = 'AlTe'<br></div><div> pseudo_dir = './'<br></div><div> tprnfor = .true.<br></div><div> tstress = .true.<br></div><div> verbosity = 'high'<br></div><div>/<br></div><div>&SYSTEM<br></div><div> ibrav = 0<br></div><div> nat = 8<br></div><div> ntyp = 2<br></div><div> ecutwfc = 60<br></div><div> ecutrho = 600<br></div><div> nosym = .false.<br></div><div> occupations = 'smearing'<br></div><div> degauss = 0.02<br></div><div> smearing = 'gaussian'<br></div><div>/<br></div><div>&ELECTRONS<br></div><div> conv_thr = 1.6000000000d-14<br></div><div> electron_maxstep = 80<br></div><div> mixing_beta = 4.0000000000d-01<br></div><div> !diagonalization = 'cg'<br></div><div>/<br></div><div>ATOMIC_SPECIES<br></div><div>Al 26.981538 Al.pbe-n-rrkjus_psl.1.0.0.UPF<br></div><div>Te 127.6 Te.pbe-n-rrkjus_psl.1.0.0.UPF<br></div><div>ATOMIC_POSITIONS (crystal)<br></div><div>Te 0.2500243302 0.7499756698 0.5000000000<br></div><div>Te 0.2499756698 0.2499756698 0.0000000000<br></div><div>Te 0.7499756698 0.2500243302 0.5000000000<br></div><div>Te 0.7500243302 0.7500243302 0.0000000000<br></div><div>Al 0.2500418548 0.7499581452 -0.0000000000<br></div><div>Al 0.7499581452 0.2500418548 -0.0000000000<br></div><div>Al 0.7500418548 0.7500418548 0.5000000000<br></div><div>Al 0.2499581452 0.2499581452 0.5000000000<br></div><div>K_POINTS automatic<br></div><div>16 16 16 0 0 0<br></div><div>CELL_PARAMETERS (angstrom)<br></div><div> 5.868135925 0.000000000 0.000000000<br></div><div> 0.000000000 5.868135925 0.000000000<br></div><div> 0.000000000 0.000000000 5.868122122<br></div><div>************************************************************************<br></div><div>2)band:<br></div><div> calculation = 'bands'<br></div><div>&CONTROL<br></div><div> etot_conv_thr = 1.0000000000d-08<br></div><div> forc_conv_thr = 1.0000000000d-07<br></div><div> outdir = './out/'<br></div><div> prefix = 'AlTe'<br></div><div> pseudo_dir = './'<br></div><div> tprnfor = .true.<br></div><div> tstress = .true.<br></div><div> verbosity = 'high'<br></div><div>/<br></div><div>&SYSTEM<br></div><div> ibrav = 0<br></div><div> nat = 8<br></div><div> ntyp = 2<br></div><div> nbnd= 28<br></div><div> ecutwfc = 0<br></div><div> ecutrho = 600<br></div><div> nosym = .false.<br></div><div> occupations = 'smearing'<br></div><div> degauss = 0.02<br></div><div> smearing = 'marzari-vanderbilt'<br></div><div>/<br></div><div>&ELECTRONS<br></div><div> conv_thr = 1.6000000000d-14<br></div><div> electron_maxstep = 80<br></div><div> mixing_beta = 4.0000000000d-01<br></div><div> diagonalization = 'cg'<br></div><div>/<br></div><div>ATOMIC_SPECIES<br></div><div>Al 26.981538 Al.pbe-n-rrkjus_psl.1.0.0.UPF<br></div><div>Te 127.6 Te.pbe-n-rrkjus_psl.1.0.0.UPF<br></div><div>ATOMIC_POSITIONS (crystal)<br></div><div>Te 0.2500243302 0.7499756698 0.5000000000<br></div><div>Te 0.2499756698 0.2499756698 0.0000000000<br></div><div>Te 0.7499756698 0.2500243302 0.5000000000<br></div><div>Te 0.7500243302 0.7500243302 0.0000000000<br></div><div>Al 0.2500418548 0.7499581452 -0.0000000000<br></div><div>Al 0.7499581452 0.2500418548 -0.0000000000<br></div><div>Al 0.7500418548 0.7500418548 0.5000000000<br></div><div>Al 0.2499581452 0.2499581452 0.5000000000<br></div><div>K_POINTS crystal<br></div><div> 602<br></div><div> 0.0000000000 0.0000000000 0.0000000000 1.0<br></div><div> -0.0064935065 0.0000000000 0.0000000000 1.0<br></div><div> -0.0129870130 0.0000000000 0.0000000000 1.0<br></div><div> -0.0194805195 0.0000000000 0.0000000000 1.0<br></div><div> -0.0259740260 0.0000000000 0.0000000000 1.0<br></div><div> -0.0324675325 0.0000000000 0.0000000000 1.0<br></div><div> ...<br></div><div>CELL_PARAMETERS (angstrom)<br></div><div> 5.868135925 0.000000000 0.000000000<br></div><div> 0.000000000 5.868135925 0.000000000<br></div><div> 0.000000000 0.000000000 5.868122122 <br></div><div>****************************************************************<br></div><div>&projwfc<br></div><div> outdir='./out/'<br></div><div> prefix='AlTe'<br></div><div> Emin=-30, Emax=35.0, DeltaE=0.01<br></div><div> kresolveddos = .true.<br></div><div> filpdos="AlTe.pdos"<br></div><div> /<br></div><div>*******************************************************************<br></div><div><br></div><span>projwfc.out --> </span><span><a tabindex="-1">https://n.uguu.se/FHZwbDxN.out</a><br><br><br></span><span><a tabindex="-1">Total band --> https://d.uguu.se/FsxkqQWS.png</a><br><br><br></span><span><a tabindex="-1">Projected band --> https://d.uguu.se/dHvPNcaa.png</a></span><div><br></div></div></div><div><br></div></body></html>