[QE-users] extrapolated charge too large during vc-relax leading to too many energy bands not converged error
Pietro Davide Delugas
pdelugas at sissa.it
Tue Jul 26 09:08:25 CEST 2022
Dear Lucian
I would first try setting
pot_extrapolation='none' in the electrons namelist. If the problem is
caused by the extrapolation this should make it go away.
for the calculation with vacuum I would also set
cell_dofree='ibrav+2Dxy'
hope this can solve your problem
best regards
Pietro
On 7/25/22 21:45, Lucian D. Filip wrote:
> Hello all,
>
> I have stumbled on a problem that is very frustrating and cannot
> figure out what is happening. I am trying to do a vc-relax of a rather
> large structure 115 atoms. It constits of
> 3-SrRuO3/7-PbTiO3/3-SrTiO3/7-PbTiO3/3-SrRuO3. The numbers in front of
> the materials represent the number of unit cells of each material. The
> structure is 1x1x23. I have tried both with vacuum on either side
> (about 15 A because if I add more then the FFT limit is reached and I
> get that error) and in super cell configuration (i.e. no vacuum) but
> the same thing happens:
>
> The calculation starts and the first scf step converges in 240
> iterations. I know it is a large number but the structure is also
> large and I have seen that this is quite common for these cases. I may
> be wrong thou... The starting charge is 951.8694, renormalised to
> 952.0000. All is good and the first step converges. Then in the second
> step starts the weird part:
>
> extrapolated charge 991.00311, renormalised to 952.00000
>
> Then it tries to perform the first scf step and the calculation dies
> with the:
>
> Error in c_bands(1):
>
> too many bands are not converged
>
> I do not understand what is happening because I have succesfully
> relaxed slightly smaller but similar structures:
> 3-SrRuO3/7-PbTiO3/3-SrTiO3/3-SrRuO3 and 3-SrRuO3/7-PbTiO3/3-SrRuO3.
> These two I relaxed with 15A of vacuum on either side.
>
>
> I am using ultrasoft PBE PPs.
>
> Here is the input I used:
>
>
> &control
> calculation = 'vc-relax'
> restart_mode = 'from_scratch'
> prefix = '10Fd-3i-10Fd-slab'
> disk_io = 'low'
> tstress = .true.
> tprnfor = .true.
> etot_conv_thr = 1.e-4
> forc_conv_thr = 1.e-4
> verbosity = 'high'
> pseudo_dir = '../pp/pbe-US/'
> outdir = '10Fd-3i-10Fd-slab'
> nstep = 600
> /
>
> &system
> ibrav = 6
> celldm(1) = 7.37937998548
> celldm(3) = 28.8910838525
> nat = 115
> ntyp = 5
> ecutwfc = 60.
> ecutrho = 480.
> occupations = 'smearing'
> degauss = 0.01
> smearing = 'gaussian'
> /
>
> &electrons
> diagonalization = 'david'
> mixing_beta = 0.1
> mixing_mode = 'local-TF'
> conv_thr = 1.e-8
> scf_must_converge = .false.
> electron_maxstep = 400
> /
>
> &ions
> ion_dynamics = 'bfgs'
> /
>
> &cell
> cell_dynamics = 'bfgs'
> /
>
> ATOMIC_SPECIES
> Pb 1 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
> Ti 1 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF
> O 1 O.pbe-n-rrkjus_psl.0.1.UPF
> Sr 1 Sr.pbe-spn-rrkjus_psl.1.0.0.UPF
> Ru 1 Ru.pbe-n-van.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Sr 0.00000000000000 0.00000000000000 0.00000000000000
> O 1.95250000000000 1.95250000000000 0.00000000000000
> Ru 1.95250000000000 1.95250000000000 1.95250000000000
> O 0.00000000000000 1.95250000000000 1.95250000000000
> O 1.95250000000000 0.00000000000000 1.95250000000000
> Sr 0.00000000000000 0.00000000000000 3.90500000000000
> O 1.95250000000000 1.95250000000000 3.90500000000000
> Ru 1.95250000000000 1.95250000000000 5.85750000000000
> O 0.00000000000000 1.95250000000000 5.85750000000000
> O 1.95250000000000 0.00000000000000 5.85750000000000
> Sr 0.00000000000000 0.00000000000000 7.81000000000000
> O 1.95250000000000 1.95250000000000 7.81000000000000
> Ru 1.95250000000000 1.95250000000000 9.76250000000000
> O 0.00000000000000 1.95250000000000 9.76250000000000
> O 1.95250000000000 0.00000000000000 9.76250000000000
> Pb 0.00000000000000 0.00000000000000 11.7202344916000
> O 1.95250000000000 1.95250000000000 12.1688551695000
> Ti 1.95250000000000 1.95250000000000 13.9438177707000
> O 0.00000000000000 1.95250000000000 14.2579079188000
> O 1.95250000000000 0.00000000000000 14.2579079188000
> Pb 0.00000000000000 0.00000000000000 15.8398546661000
> O 1.95250000000000 1.95250000000000 16.2884753441000
> Ti 1.95250000000000 1.95250000000000 18.0634379452000
> O 0.00000000000000 1.95250000000000 18.3775280934000
> O 1.95250000000000 0.00000000000000 18.3775280934000
> Pb 0.00000000000000 0.00000000000000 19.9594748407000
> O 1.95250000000000 1.95250000000000 20.4080955187000
> Ti 1.95250000000000 1.95250000000000 22.1830581198000
> O 0.00000000000000 1.95250000000000 22.4971482679000
> O 1.95250000000000 0.00000000000000 22.4971482679000
> Pb 0.00000000000000 0.00000000000000 24.0790950152000
> O 1.95250000000000 1.95250000000000 24.5277156932000
> Ti 1.95250000000000 1.95250000000000 26.3026782943000
> O 0.00000000000000 1.95250000000000 26.6167684425000
> O 1.95250000000000 0.00000000000000 26.6167684425000
> Pb 0.00000000000000 0.00000000000000 28.1987151898000
> O 1.95250000000000 1.95250000000000 28.6473358678000
> Ti 1.95250000000000 1.95250000000000 30.4222984689000
> O 0.00000000000000 1.95250000000000 30.7363886171000
> O 1.95250000000000 0.00000000000000 30.7363886171000
> Pb 0.00000000000000 0.00000000000000 32.3183353644000
> O 1.95250000000000 1.95250000000000 32.7669560423000
> Ti 1.95250000000000 1.95250000000000 34.5419186435000
> O 0.00000000000000 1.95250000000000 34.8560087916000
> O 1.95250000000000 0.00000000000000 34.8560087916000
> Pb 0.00000000000000 0.00000000000000 36.4379555389000
> O 1.95250000000000 1.95250000000000 36.8865762169000
> Ti 1.95250000000000 1.95250000000000 38.6615388180000
> O 0.00000000000000 1.95250000000000 38.9756289662000
> O 1.95250000000000 0.00000000000000 38.9756289662000
> Sr 0.00000000000000 0.00000000000000 40.5523412219000
> O 1.95250000000000 1.95250000000000 40.5523412219000
> Ti 1.95250000000000 1.95250000000000 42.5048412219000
> O 0.00000000000000 1.95250000000000 42.5048412219000
> O 1.95250000000000 0.00000000000000 42.5048412219000
> Sr 0.00000000000000 0.00000000000000 44.4573412219000
> O 1.95250000000000 1.95250000000000 44.4573412219000
> Ti 1.95250000000000 1.95250000000000 46.4098412219000
> O 0.00000000000000 1.95250000000000 46.4098412219000
> O 1.95250000000000 0.00000000000000 46.4098412219000
> Sr 0.00000000000000 0.00000000000000 48.3623412219000
> O 1.95250000000000 1.95250000000000 48.3623412219000
> Ti 1.95250000000000 1.95250000000000 50.3148412219000
> O 0.00000000000000 1.95250000000000 50.3148412219000
> O 1.95250000000000 0.00000000000000 50.3148412219000
> Pb 0.00000000000000 0.00000000000000 52.2725757135000
> O 1.95250000000000 1.95250000000000 52.7211963915000
> Ti 1.95250000000000 1.95250000000000 54.4961589926000
> O 0.00000000000000 1.95250000000000 54.8102491407000
> O 1.95250000000000 0.00000000000000 54.8102491407000
> Pb 0.00000000000000 0.00000000000000 56.3921958880000
> O 1.95250000000000 1.95250000000000 56.8408165660000
> Ti 1.95250000000000 1.95250000000000 58.6157791671000
> O 0.00000000000000 1.95250000000000 58.9298693153000
> O 1.95250000000000 0.00000000000000 58.9298693153000
> Pb 0.00000000000000 0.00000000000000 60.5118160626000
> O 1.95250000000000 1.95250000000000 60.9604367406000
> Ti 1.95250000000000 1.95250000000000 62.7353993417000
> O 0.00000000000000 1.95250000000000 63.0494894899000
> O 1.95250000000000 0.00000000000000 63.0494894899000
> Pb 0.00000000000000 0.00000000000000 64.6314362372000
> O 1.95250000000000 1.95250000000000 65.0800569151000
> Ti 1.95250000000000 1.95250000000000 66.8550195163000
> O 0.00000000000000 1.95250000000000 67.1691096644000
> O 1.95250000000000 0.00000000000000 67.1691096644000
> Pb 0.00000000000000 0.00000000000000 68.7510564117000
> O 1.95250000000000 1.95250000000000 69.1996770897000
> Ti 1.95250000000000 1.95250000000000 70.9746396908000
> O 0.00000000000000 1.95250000000000 71.2887298390000
> O 1.95250000000000 0.00000000000000 71.2887298390000
> Pb 0.00000000000000 0.00000000000000 72.8706765863000
> O 1.95250000000000 1.95250000000000 73.3192972643000
> Ti 1.95250000000000 1.95250000000000 75.0942598654000
> O 0.00000000000000 1.95250000000000 75.4083500135000
> O 1.95250000000000 0.00000000000000 75.4083500135000
> Pb 0.00000000000000 0.00000000000000 76.9902967608000
> O 1.95250000000000 1.95250000000000 77.4389174388000
> Ti 1.95250000000000 1.95250000000000 79.2138800399000
> O 0.00000000000000 1.95250000000000 79.5279701881000
> O 1.95250000000000 0.00000000000000 79.5279701881000
> Sr 0.00000000000000 0.00000000000000 81.1046824438000
> O 1.95250000000000 1.95250000000000 81.1046824438000
> Ru 1.95250000000000 1.95250000000000 83.0571824438000
> O 0.00000000000000 1.95250000000000 83.0571824438000
> O 1.95250000000000 0.00000000000000 83.0571824438000
> Sr 0.00000000000000 0.00000000000000 85.0096824438000
> O 1.95250000000000 1.95250000000000 85.0096824438000
> Ru 1.95250000000000 1.95250000000000 86.9621824438000
> O 0.00000000000000 1.95250000000000 86.9621824438000
> O 1.95250000000000 0.00000000000000 86.9621824438000
> Sr 0.00000000000000 0.00000000000000 88.9146824438000
> O 1.95250000000000 1.95250000000000 88.9146824438000
> Ru 1.95250000000000 1.95250000000000 90.8671824438000
> O 0.00000000000000 1.95250000000000 90.8671824438000
> O 1.95250000000000 0.00000000000000 90.8671824438000
>
> K_POINTS {automatic}
> 3 3 1 0 0 0
>
> Regards,
>
>
> Lucian
>
> --
> *Dr. Lucian Dragos Filip*
> National Institute of Materials Physics
> Atomistilor str. 405A, PO Box MG. 7
> Magurele, 077125
> Bucharest, Romania
> E-mail: lucian.filip at infim.ro
> Website: https://lucianfilip.wordpress.com/
>
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