Non-converged calculations

Asked by Pengfei Ou on 2017-04-11

Dear all,

I wonder the possible reasons for non-converged calculations, the density of matrix and the energy of the system vibrated around a certain value, failing to converge at last.

Thanks a lot.

transiesta: 310 -31622.6964 -25894.2473 -25894.2473 51.0230 -4.0127
TranSiesta: Qsol,Qtot: 569.586 564.000 1.000
transiesta: 311 -27554.7054 -25909.4903 -25909.4903 54.8015 -4.0127
TranSiesta: Qsol,Qtot: 569.973 564.000 1.000
transiesta: 312 -27476.7440 -25947.4276 -25947.4276 66.5195 -4.0127
TranSiesta: Qsol,Qtot: 511.991 564.000 1.000
transiesta: 313 -27429.5810 -25931.7498 -25931.7498 52.2589 -4.0127
TranSiesta: Qsol,Qtot: 453.086 564.000 1.000
transiesta: 314 -33490.8434 -25599.9268 -25599.9268 48.3318 -4.0127
TranSiesta: Qsol,Qtot: 499.663 564.000 1.000
transiesta: 315 -27656.9135 -25951.7000 -25951.7000 26.4851 -4.0127
TranSiesta: Qsol,Qtot: 853.131 564.000 1.000
transiesta: 316 -31834.4420 -25958.0631 -25958.0631 51.5370 -4.0127
TranSiesta: Qsol,Qtot: 489.881 564.000 1.000
transiesta: 317 -27828.3598 -25967.9410 -25967.9410 25.7438 -4.0127
TranSiesta: Qsol,Qtot: 550.881 564.000 1.000
transiesta: 318 -27450.9167 -25951.0064 -25951.0064 58.9204 -4.0127
TranSiesta: Qsol,Qtot: 501.995 564.000 1.000
transiesta: 319 -27638.8353 -25980.3058 -25980.3058 27.1733 -4.0127
TranSiesta: Qsol,Qtot: 484.326 564.000 1.000
transiesta: 320 -27761.1304 -26013.8478 -26013.8478 29.3708 -4.0127
TranSiesta: Qsol,Qtot: 463.894 564.000 1.000

Question information

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Status:
Answered
For:
Siesta Edit question
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Last query:
2017-04-11
Last reply:
2017-04-25
Nick Papior (nickpapior) said : #1

When difficulties occur in convergence you have to "play" with the mixing parameters,

DM.NumberPulay

and

DM.MixingWeight

Typically you may increase the former and decrease the latter to try and aquire the convergence. However, because you are doing a transiesta calculation with very large charge fluctuations (Qtot - Qsol > 3 e^-) you are probably forced to restart the calculation (delete TSDE).

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