Dear all,
1) I am conducting an adsorption study, and convergence is taking too long (in some cases, over 20 days). Additionally, there are situations where more than 100 iterations pass without generating coordinates. Is it possible to periodically fix the coordinate generation?
2) I am using conv_thr = 10^-6. Do you suggest any other parameters that I could adjust to improve convergence?
&control
calculation='relax'
wf_collect = .TRUE.
! restart_mode = 'restart'
max_seconds = 1.D+10
disk_io='low'
/
&system
ibrav = 0, celldm(1) =xxx,nat=xxx, ntyp= xxx,
ecutwfc = 55.0, ecutrho = 600,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
nspin= xxx
tot_magnetization= xxx
/
&electrons
conv_thr = 1.0e-6
mixing_beta = 0.1
mixing_mode= 'local-TF'
electron_maxstep=500
diago_thr_init = 1e-4
diagonalization = 'cg'
/
&ions
ion_dynamics = 'bfgs'
pot_extrapolation = 'second_order'
wfc_extrapolation = 'second_order'
Best regards,
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