[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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