Hi everyone, The compound Ba4Sn9Bi3 is rather complex, with 32 atoms in the unit cell. I've tried a couple ways to make the calculation converge, setting the mixing_beta = 0.2, decreasing the k point count to just 6 total k-points, as well as increasing the degauss value, degauss = 0.1, but to no avail. If anyone has any input on how to approach this problem, please let me know? Thank you everyone so much!
Here is the input file below: &control calculation = 'bands' prefix = 'BaSnBi' restart_mode='from_scratch' outdir = './outdir' pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos' / &system ibrav=4, celldm(1) =13.891678598121974, celldm(3) = 3.110345010544163, nat=32, ntyp=3, ecutwfc= 30, ecutrho = 300 occupations = 'smearing', degauss = 0.1, smearing = 'marzari-vanderbilt' / &electrons mixing_beta = 0.2, conv_thr=1e-9, / ATOMIC_SPECIES Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF Sn 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF Bi 208.9804 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ba 0.333333 0.666667 0.134175 Ba 0.666667 0.333333 0.865825 Ba 0.666667 0.333333 0.634175 Ba 0.333333 0.666667 0.365825 Ba 0 0 0 Ba 0 0 0.5 Ba 0 0 0.25 Ba 0 0 0.75 Sn 0.192731 0.385463 0.624898 Sn 0.807269 0.614537 0.375102 Sn 0.614537 0.807269 0.624898 Sn 0.807269 0.614537 0.124898 Sn 0.385463 0.192731 0.375102 Sn 0.192731 0.385463 0.875102 Sn 0.192731 0.807269 0.624898 Sn 0.385463 0.192731 0.124898 Sn 0.807269 0.192731 0.375102 Sn 0.614537 0.807269 0.875102 Sn 0.807269 0.192731 0.124898 Sn 0.192731 0.807269 0.875102 Sn 0.528449 0.056899 0.25 Sn 0.471551 0.943101 0.75 Sn 0.943101 0.471551 0.25 Sn 0.056899 0.528449 0.75 Sn 0.528449 0.471551 0.25 Sn 0.471551 0.528449 0.75 Bi 0.5 0.0 0.0 Bi 0.0 0.5 0.0 Bi 0.5 0.0 0.5 Bi 0.5 0.5 0.0 Bi 0.0 0.5 0.5 Bi 0.5 0.5 0.5 K_POINTS crystal_b 2 0.0000000000 0.0000000000 0.0000000000 3 !G 0.5000000000 0.0000000000 0.0000000000 3 !M !0.3333333333 0.3333333333 0.0000000000 !0.0000000000 0.0000000000 0.0000000000 !0.0000000000 0.0000000000 0.5000000000 !0.5000000000 0.0000000000 0.5000000000 !0.3333333333 0.3333333333 0.5000000000 !0.0000000000 0.0000000000 0.5000000000 -- *University of California, Berkeley* *Department of Letter and Sciences*
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