<div dir="ltr"><div></div><div>Hi,</div><div>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.</div><div><br></div><div>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br>string_method = 'neb'<br>nstep_path =50<br>k_min = 0.4<br>k_max = 0.6<br>num_of_images = 7<br>path_thr = 0.1<br>CI_scheme = 'no-CI'<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br><br>pseudo_dir = '/scratch/puneetce/Aritri/NEB'<br>prefix = 'ODH'<br>outdir = './output/'<br>/<br>&SYSTEM<br>ecutwfc = 20<br>occupations = 'smearing'<br>degauss = 0.02<br>a = 5.68580e+00<br>c = 1.41456e+01<br>ibrav = 4<br>nat = 47<br>ntyp = 3<br>/<br>&ELECTRONS<br>conv_thr = 1.e-5<br>mixing_beta = 0.2<br><br><br>/<br><br>ATOMIC_SPECIES<br>Co 58.9332 Co_pbe_v1.2.uspp.F.UPF<br>O 15.9994 O_pbe_v1.2.uspp.F.UPF<br>Li 6.941 li_pbe_v1.4.uspp.F.UPF<br><br><br>K_POINTS {automatic}<br> 4 4 2 0 0 0<br><br>BEGIN_POSITIONS<br><br>FIRST_IMAGE<br>ATOMIC_POSITIONS {angstrom}<br>Li 0.000000 0.000000 0.000000 0 0 0<br>Li 1.421449 0.820674 4.715205 0 0 0<br>Li -0.000000 1.641348 9.430410 1 1 0<br>Li 1.421449 2.462022 0.000000 0 0 0<br>Li 2.842898 3.282696 4.715205 0 0 0<br>Li -1.421449 2.462022 0.000000 0 0 0<br>Li 0.000000 3.282696 4.715205 0 0 0<br>Li -1.421449 4.103370 9.430410 0 0 0<br>Li 2.842898 0.000000 0.000000 0 0 0<br>Li 4.264347 0.820674 4.715205 0 0 0<br>Li 2.842898 1.641348 9.430410 0 0 0<br>Co -0.000000 1.641348 2.357603 0 0 0<br>Co 0.000000 0.000000 7.072808 0 0 0<br>Co 1.421449 0.820674 11.788013 0 0 0<br>Co -1.421449 4.103370 2.357603 0 0 0<br>Co -1.421449 2.462022 7.072808 0 0 0<br>Co 0.000000 3.282696 11.788013 0 0 0<br>Co 2.842898 1.641348 2.357603 0 0 0<br>Co 2.842898 0.000000 7.072808 0 0 0<br>Co 4.264347 0.820674 11.788013 0 0 0<br>Co 1.421449 4.103370 2.357603 0 0 0<br>Co 1.421449 2.462022 7.072808 0 0 0<br>Co 2.842898 3.282696 11.788013 0 0 0<br>O 0.000000 0.000000 3.389106 0 0 0<br>O 1.421449 0.820674 1.326100 0 0 0<br>O 1.421449 0.820674 8.104311 0 0 0<br>O -0.000000 1.641348 6.041305 0 0 0<br>O -0.000000 1.641348 12.819516 0 0 0<br>O 0.000000 0.000000 10.756510 0 0 0<br>O -1.421449 2.462022 3.389106 0 0 0<br>O 0.000000 3.282696 1.326100 0 0 0<br>O 0.000000 3.282696 8.104311 0 0 0<br>O -1.421449 4.103370 6.041305 0 0 0<br>O -1.421449 4.103370 12.819516 0 0 0<br>O -1.421449 2.462022 10.756510 0 0 0<br>O 2.842898 0.000000 3.389106 0 0 0<br>O 4.264347 0.820674 1.326100 0 0 0<br>O 4.264347 0.820674 8.104311 0 0 0<br>O 2.842898 1.641348 6.041305 0 0 0<br>O 2.842898 1.641348 12.819516 0 0 0<br>O 2.842898 0.000000 10.756510 0 0 0<br>O 1.421449 2.462022 3.389106 0 0 0<br>O 2.842898 3.282696 1.326100 0 0 0<br>O 2.842898 3.282696 8.104311 0 0 0<br>O 1.421449 4.103370 6.041305 0 0 0<br>O 1.421449 4.103370 12.819516 0 0 0<br>O 1.421449 2.462022 10.756510 0 0 0<br><br>LAST_IMAGE<br>ATOMIC_POSITIONS {angstrom}<br>Li 0.000000 0.000000 0.000000 0 0 0<br>Li 1.421449 0.820674 4.715205 0 0 0<br>Li 1.421449 2.462022 0.000000 0 0 0<br>Li 2.842898 3.282696 4.715205 0 0 0<br>Li 1.421449 4.103370 9.430410 1 1 0<br>Li -1.421449 2.462022 0.000000 0 0 0<br>Li 0.000000 3.282696 4.715205 0 0 0<br>Li -1.421449 4.103370 9.430410 0 0 0<br>Li 2.842898 0.000000 0.000000 0 0 0<br>Li 4.264347 0.820674 4.715205 0 0 0<br>Li 2.842898 1.641348 9.430410 0 0 0<br>Co -0.000000 1.641348 2.357603 0 0 0<br>Co 0.000000 0.000000 7.072808 0 0 0<br>Co 1.421449 0.820674 11.788013 0 0 0<br>Co -1.421449 4.103370 2.357603 0 0 0<br>Co -1.421449 2.462022 7.072808 0 0 0<br>Co 0.000000 3.282696 11.788013 0 0 0<br>Co 2.842898 1.641348 2.357603 0 0 0<br>Co 2.842898 0.000000 7.072808 0 0 0<br>Co 4.264347 0.820674 11.788013 0 0 0<br>Co 1.421449 4.103370 2.357603 0 0 0<br>Co 1.421449 2.462022 7.072808 0 0 0<br>Co 2.842898 3.282696 11.788013 0 0 0<br>O 0.000000 0.000000 3.389106 0 0 0<br>O 1.421449 0.820674 1.326100 0 0 0<br>O 1.421449 0.820674 8.104311 0 0 0<br>O -0.000000 1.641348 6.041305 0 0 0<br>O -0.000000 1.641348 12.819516 0 0 0<br>O 0.000000 0.000000 10.756510 0 0 0<br>O -1.421449 2.462022 3.389106 0 0 0<br>O 0.000000 3.282696 1.326100 0 0 0<br>O 0.000000 3.282696 8.104311 0 0 0<br>O -1.421449 4.103370 6.041305 0 0 0<br>O -1.421449 4.103370 12.819516 0 0 0<br>O -1.421449 2.462022 10.756510 0 0 0<br>O 2.842898 0.000000 3.389106 0 0 0<br>O 4.264347 0.820674 1.326100 0 0 0<br>O 4.264347 0.820674 8.104311 0 0 0<br>O 2.842898 1.641348 6.041305 0 0 0<br>O 2.842898 1.641348 12.819516 0 0 0<br>O 2.842898 0.000000 10.756510 0 0 0<br>O 1.421449 2.462022 3.389106 0 0 0<br>O 2.842898 3.282696 1.326100 0 0 0<br>O 2.842898 3.282696 8.104311 0 0 0<br>O 1.421449 4.103370 6.041305 0 0 0<br>O 1.421449 4.103370 12.819516 0 0 0<br>O 1.421449 2.462022 10.756510 0 0 0<br>END_POSITIONS<br> <br>END_ENGINE_INPUT<br>END<br>Regards,</div><div>Aritri Roy</div></div>