Non-converged calculations
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
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