Siesta

Convergence issue with Traniesta -scf converged but still showing not converged

Asked by Shubham Tyagi

Hello everyone,
I am having an issue while using the psml supported siesta. I ran transiesta calculations for 0 bias. The results seem to converge and the output also prints that the scf is converged but in the very next line it says not converged. Am I missing something here or what?
Is there anything that I need to consider?

Here is that output line:-

SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000269212
max |H_out - H_in| (eV) : 0.0008264540
SCF cycle converged after 684 iterations
SCF_NOT_CONV: SCF did not converge in maximum number of steps (required).
Geom step, scf iteration, dmax: 0 684 0.000061
Geom step, scf iteration, dq: 0 684 -35.231617

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Launchpad Janitor (janitor) said : 		#1

This question was expired because it remained in the 'Open' state without activity for the last 15 days.

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Nick Papior (nickpapior) said : 		#2

The latest commits of transiesta requires also convergence of the charge.

Note:
Geom step, scf iteration, dq: 0 684 -35.231617

So you are missing 35 electrons which seems quite too much and thus I wouldn't trust the calculation. However, if your system have extremely many electrons, but it depends.