[QE-users] Error in routine cdiaghg problems computing cholesky
Lucian D. Filip
lucian.filip at infim.ro
Mon Nov 8 12:15:29 CET 2021
Hello all,
I am trying to relax a super-cell structure of SRO/PTO/STO/SRO. There
are 3 unit cells of SRO, 7 of PTO, 3 of STO and finally 3 of SRO. The
supercell is therfore 1x1x(3+7+3+3=16). All starts well and after a
number of scf cycles the calculation stops with the following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (865):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
No other message is given. The relaxation seems to be converging nicely
as you can see from the following figures:
Total energy Accuracy Total force Number of
iterations/scf cycle
-5593.98157650 3.2E-09 2.673306 69
-5594.50888791 7.5E-09 0.503558 84
-5594.60517455 5.8E-09 0.219517 93
-5594.64685855 6.1E-09 0.154606 83
-5594.67616742 7.2E-09 0.142321 53
-5594.70653730 0.00054089 0.127041 100
-5594.71357176 3.1E-09 0.204797 73
-5594.72991135 4.3E-09 0.084307 96
-5594.73261617 2.8E-09 0.087328 67
-5594.73882473 2.3E-09 0.065663 69
As you can see the energy seems to be heading in the right direction, so
are the forces, yet the calculation stops.
I am using norm conserving pseudo potentials from Pseudo Dojo and I have
checked the structure with xcrysden to see if there are any issues with it.
I have run this calculation with a decreasing number of cores using the
following command:
mpirun -np $n pw.x -nk 6 < input.in > input.out, where n was 156, 120
and 108. There are 6 k points for this structure and I am using a
multiple of 6 for the number of cores.
First I started with 4 nodes and 156 cores (ended with this error), then
3 nodes with 120 cores (same error) then 3 nodes with 108 cores (current
case, same error). I am submitting below the input file for inspection
and my question is: what is causing this error?
I am using Quantum Espresso 6.6 with intel 2020a compiler and ELPA.
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch'
prefix = 'sro-pto-sto-sro'
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.e-4
forc_conv_thr = 1.e-3
verbosity = 'high'
pseudo_dir = '../pp/'
outdir = 'sro-pto-sto-sro'
nstep = 500
/
&system
ibrav = 6
celldm(1) = 7.379379985483
celldm(3) = 17.192530948
nat = 80
ntyp = 5
ecutwfc = 75.
ecutrho = 450.
occupations = 'smearing'
degauss = 0.04
smearing = 'cold'
/
&electrons
diagonalization = 'david'
diago_david_ndim = 4
mixing_mode = 'plain'
mixing_beta = 0.05
conv_thr = 1.e-8
scf_must_converge = .false.
electron_maxstep = 100
/
&ions
ion_dynamics = 'bfgs'
bfgs_ndim = 3
/
&cell
cell_dynamics = 'bfgs'
cell_dofree = 'z'
/
ATOMIC_SPECIES
Pb 207.2 Pb.upf
Ti 47.867 Ti.upf
Sr 87.62 Sr.upf
O 15.999 O.upf
Ru 101.07 Ru.upf
ATOMIC_POSITIONS {angstrom}
Sr 0.00000000000000 0.00000000000000 0.00000000000
O 1.95250000000000 1.95250000000000 0.00000000000
Ru 1.95250000000000 1.95250000000000 1.95250000000
O 0.00000000000000 1.95250000000000 1.95250000000
O 1.95250000000000 0.00000000000000 1.95250000000
Sr 0.00000000000000 0.00000000000000 3.90500000000
O 1.95250000000000 1.95250000000000 3.90500000000
Ru 1.95250000000000 1.95250000000000 5.85750000000
O 0.00000000000000 1.95250000000000 5.85750000000
O 1.95250000000000 0.00000000000000 5.85750000000
Sr 0.00000000000000 0.00000000000000 7.81000000000
O 1.95250000000000 1.95250000000000 7.81000000000
Ru 1.95250000000000 1.95250000000000 9.76250000000
O 0.00000000000000 1.95250000000000 9.76250000000
O 1.95250000000000 0.00000000000000 9.76250000000
Pb 0.00000000000000 0.00000000000000 11.8821901575
O 1.95250000000000 1.95250000000000 11.0772195980
Ti 1.95250000000000 1.95250000000000 13.9085496586
O 0.00000000000000 1.95250000000000 13.4450873078
O 1.95250000000000 0.00000000000000 13.4450873078
Pb 0.00000000000000 0.00000000000000 16.4524520649
O 1.95250000000000 1.95250000000000 15.6474815054
Ti 1.95250000000000 1.95250000000000 18.4788115660
O 0.00000000000000 1.95250000000000 18.0153492152
O 1.95250000000000 0.00000000000000 18.0153492152
Pb 0.00000000000000 0.00000000000000 21.0227139723
O 1.95250000000000 1.95250000000000 20.2177434128
Ti 1.95250000000000 1.95250000000000 23.0490734734
O 0.00000000000000 1.95250000000000 22.5856111227
O 1.95250000000000 0.00000000000000 22.5856111227
Pb 0.00000000000000 0.00000000000000 25.5929758797
O 1.95250000000000 1.95250000000000 24.7880053203
Ti 1.95250000000000 1.95250000000000 27.6193353808
O 0.00000000000000 1.95250000000000 27.1558730301
O 1.95250000000000 0.00000000000000 27.1558730301
Pb 0.00000000000000 0.00000000000000 30.1632377871
O 1.95250000000000 1.95250000000000 29.3582672277
Ti 1.95250000000000 1.95250000000000 32.1895972882
O 0.00000000000000 1.95250000000000 31.7261349375
O 1.95250000000000 0.00000000000000 31.7261349375
Pb 0.00000000000000 0.00000000000000 34.7334996946
O 1.95250000000000 1.95250000000000 33.9285291351
Ti 1.95250000000000 1.95250000000000 36.7598591957
O 0.00000000000000 1.95250000000000 36.2963968449
O 1.95250000000000 0.00000000000000 36.2963968449
Pb 0.00000000000000 0.00000000000000 39.3037616020
O 1.95250000000000 1.95250000000000 38.4987910425
Ti 1.95250000000000 1.95250000000000 41.3301211031
O 0.00000000000000 1.95250000000000 40.8666587523
O 1.95250000000000 0.00000000000000 40.8666587523
Sr 0.00000000000000 0.00000000000000 43.7068333519
O 1.95250000000000 1.95250000000000 43.7068333519
Ti 1.95250000000000 1.95250000000000 45.6593333519
O 0.00000000000000 1.95250000000000 45.6593333519
O 1.95250000000000 0.00000000000000 45.6593333519
Sr 0.00000000000000 0.00000000000000 47.6118333519
O 1.95250000000000 1.95250000000000 47.6118333519
Ti 1.95250000000000 1.95250000000000 49.5643333519
O 0.00000000000000 1.95250000000000 49.5643333519
O 1.95250000000000 0.00000000000000 49.5643333519
Sr 0.00000000000000 0.00000000000000 51.5168333519
O 1.95250000000000 1.95250000000000 51.5168333519
Ti 1.95250000000000 1.95250000000000 53.4693333519
O 0.00000000000000 1.95250000000000 53.4693333519
O 1.95250000000000 0.00000000000000 53.4693333519
Sr 0.00000000000000 0.00000000000000 55.4218333519
O 1.95250000000000 1.95250000000000 55.4218333519
Ru 1.95250000000000 1.95250000000000 57.3743333519
O 0.00000000000000 1.95250000000000 57.3743333519
O 1.95250000000000 0.00000000000000 57.3743333519
Sr 0.00000000000000 0.00000000000000 59.3268333519
O 1.95250000000000 1.95250000000000 59.3268333519
Ru 1.95250000000000 1.95250000000000 61.2793333519
O 0.00000000000000 1.95250000000000 61.2793333519
O 1.95250000000000 0.00000000000000 61.2793333519
Sr 0.00000000000000 0.00000000000000 63.2318333519
O 1.95250000000000 1.95250000000000 63.2318333519
Ru 1.95250000000000 1.95250000000000 65.1843333519
O 0.00000000000000 1.95250000000000 65.1843333519
O 1.95250000000000 0.00000000000000 65.1843333519
K_POINTS {automatic}
4 4 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: http://lucianfilip.wordpress.com
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