[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/
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220726/62902d50/attachment.html>


More information about the users mailing list