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: [email protected]
Website: https://lucianfilip.wordpress.com/_______________________________________________
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