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: [email protected]
Website: https://lucianfilip.wordpress.com/
_______________________________________________
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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 [email protected]
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_______________________________________________
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 list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
