[QE-users] problem with NEB calculation- "problem computing cholesky"

Aritri Roy aritrits at kgpian.iitkgp.ac.in
Mon Jan 31 08:49:16 CET 2022


Hi,
I am trying to investigate the Li-ion migration dynamics. I created one Li
vacancy in one Li layer by removing one Li atom from it. Then I simulated
one neighbouring Li migrates to the vacancy site. I want to calculate the
activation energy of this process using the NEB method. But I am getting
this error- "Error in routine  cdiaghg (403): problems computing cholesky"
. Any help to resolve this error is highly appreciated. Below I have given
my input file.

BEGIN
BEGIN_PATH_INPUT
&PATH
string_method = 'neb'
nstep_path =50
k_min = 0.4
k_max = 0.6
num_of_images = 7
path_thr = 0.1
CI_scheme = 'no-CI'
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL

pseudo_dir = '/scratch/puneetce/Aritri/NEB'
prefix = 'ODH'
outdir = './output/'
/
&SYSTEM
ecutwfc = 20
occupations = 'smearing'
degauss = 0.02
a     =  5.68580e+00
c     =  1.41456e+01
ibrav = 4
nat   = 47
ntyp  = 3
/
&ELECTRONS
conv_thr = 1.e-5
mixing_beta = 0.2


/

ATOMIC_SPECIES
Co 58.9332 Co_pbe_v1.2.uspp.F.UPF
O 15.9994 O_pbe_v1.2.uspp.F.UPF
Li 6.941 li_pbe_v1.4.uspp.F.UPF


K_POINTS {automatic}
 4 4 2 0  0 0

BEGIN_POSITIONS

FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
Li      0.000000   0.000000   0.000000  0 0 0
Li      1.421449   0.820674   4.715205  0 0 0
Li     -0.000000   1.641348   9.430410 1 1 0
Li      1.421449   2.462022   0.000000  0 0 0
Li      2.842898   3.282696   4.715205  0 0 0
Li     -1.421449   2.462022   0.000000  0 0 0
Li      0.000000   3.282696   4.715205  0 0 0
Li     -1.421449   4.103370   9.430410  0 0 0
Li      2.842898   0.000000   0.000000  0 0 0
Li      4.264347   0.820674   4.715205  0 0 0
Li      2.842898   1.641348   9.430410  0 0 0
Co     -0.000000   1.641348   2.357603  0 0 0
Co      0.000000   0.000000   7.072808  0 0 0
Co      1.421449   0.820674  11.788013  0 0 0
Co     -1.421449   4.103370   2.357603 0 0 0
Co     -1.421449   2.462022   7.072808  0 0 0
Co      0.000000   3.282696  11.788013  0 0 0
Co      2.842898   1.641348   2.357603 0 0 0
Co      2.842898   0.000000   7.072808  0 0 0
Co      4.264347   0.820674  11.788013  0 0 0
Co      1.421449   4.103370   2.357603 0 0 0
Co      1.421449   2.462022   7.072808  0 0 0
Co      2.842898   3.282696  11.788013  0 0 0
O       0.000000   0.000000   3.389106 0 0 0
O       1.421449   0.820674   1.326100 0 0 0
O       1.421449   0.820674   8.104311  0 0 0
O      -0.000000   1.641348   6.041305 0 0 0
O      -0.000000   1.641348  12.819516  0 0 0
O       0.000000   0.000000  10.756510  0 0 0
O      -1.421449   2.462022   3.389106  0 0 0
O       0.000000   3.282696   1.326100 0 0 0
O       0.000000   3.282696   8.104311  0 0 0
O      -1.421449   4.103370   6.041305 0 0 0
O      -1.421449   4.103370  12.819516  0 0 0
O      -1.421449   2.462022  10.756510  0 0 0
O       2.842898   0.000000   3.389106 0 0 0
O       4.264347   0.820674   1.326100 0 0 0
O       4.264347   0.820674   8.104311  0 0 0
O       2.842898   1.641348   6.041305 0 0 0
O       2.842898   1.641348  12.819516  0 0 0
O       2.842898   0.000000  10.756510  0 0 0
O       1.421449   2.462022   3.389106 0 0 0
O       2.842898   3.282696   1.326100 0 0 0
O       2.842898   3.282696   8.104311  0 0 0
O       1.421449   4.103370   6.041305 0 0 0
O       1.421449   4.103370  12.819516  0 0 0
O       1.421449   2.462022  10.756510  0 0 0

LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
Li      0.000000   0.000000   0.000000  0 0 0
Li      1.421449   0.820674   4.715205  0 0 0
Li      1.421449   2.462022   0.000000  0 0 0
Li      2.842898   3.282696   4.715205  0 0 0
Li      1.421449   4.103370   9.430410 1 1 0
Li     -1.421449   2.462022   0.000000  0 0 0
Li      0.000000   3.282696   4.715205  0 0 0
Li     -1.421449   4.103370   9.430410  0 0 0
Li      2.842898   0.000000   0.000000  0 0 0
Li      4.264347   0.820674   4.715205  0 0 0
Li      2.842898   1.641348   9.430410  0 0 0
Co     -0.000000   1.641348   2.357603  0 0 0
Co      0.000000   0.000000   7.072808  0 0 0
Co      1.421449   0.820674  11.788013  0 0 0
Co     -1.421449   4.103370   2.357603  0 0 0
Co     -1.421449   2.462022   7.072808  0 0 0
Co      0.000000   3.282696  11.788013  0 0 0
Co      2.842898   1.641348   2.357603  0 0 0
Co      2.842898   0.000000   7.072808  0 0 0
Co      4.264347   0.820674  11.788013  0 0 0
Co      1.421449   4.103370   2.357603  0 0 0
Co      1.421449   2.462022   7.072808  0 0 0
Co      2.842898   3.282696  11.788013  0 0 0
O       0.000000   0.000000   3.389106  0 0 0
O       1.421449   0.820674   1.326100  0 0 0
O       1.421449   0.820674   8.104311 0 0 0
O      -0.000000   1.641348   6.041305 0 0 0
O      -0.000000   1.641348  12.819516  0 0 0
O       0.000000   0.000000  10.756510  0 0 0
O      -1.421449   2.462022   3.389106 0 0 0
O       0.000000   3.282696   1.326100  0 0 0
O       0.000000   3.282696   8.104311 0 0 0
O      -1.421449   4.103370   6.041305 0 0 0
O      -1.421449   4.103370  12.819516  0 0 0
O      -1.421449   2.462022  10.756510  0 0 0
O       2.842898   0.000000   3.389106 0 0 0
O       4.264347   0.820674   1.326100  0 0 0
O       4.264347   0.820674   8.104311 0 0 0
O       2.842898   1.641348   6.041305 0 0 0
O       2.842898   1.641348  12.819516  0 0 0
O       2.842898   0.000000  10.756510  0 0 0
O       1.421449   2.462022   3.389106 0 0 0
O       2.842898   3.282696   1.326100  0 0 0
O       2.842898   3.282696   8.104311 0 0 0
O       1.421449   4.103370   6.041305 0 0 0
O       1.421449   4.103370  12.819516  0 0 0
O       1.421449   2.462022  10.756510  0 0 0
END_POSITIONS

END_ENGINE_INPUT
END
Regards,
Aritri Roy
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