Re: [SIESTA-L] problem in SCF convergence in transiesta run at higher bias points

Dear Leonardo, How can I use 0.8 V output as starting point for 1.2 V calculation... I am getting confused to do that as I am very new to use this computational tool. Sorry for this silly question. I am eagerly waiting for your kind reply. Thanking you. With regards, Bibhas On Wed, May 23,

Re: [SIESTA-L] problem in SCF convergence in transiesta run at higher bias points

Thanks Leonardo and Papior for your kind reply. I will try to recalculate the current following your suggestion. Thanks and regards, Bibhas On Tue, May 22, 2018 at 2:05 AM, Leonardo Fonseca wrote: > The first steps to try are: > > 1) Use your 0.8 V output as starting

Re: [SIESTA-L] problem in SCF convergence in transiesta run at higher bias points

The first steps to try are: 1) Use your 0.8 V output as starting point for your 1.2 V calculation 2) Lower your mixing parameters If none of those help, try a smaller step, say going from 0.8 V to 1.0 V, and then from 1.0 V to 1.2 V 2018-05-21 8:56 GMT-03:00 Bibhas Manna

Re: [SIESTA-L] problem in SCF convergence in transiesta run at higher bias points

There is nothing but trial and error for high bias calculations (and in particular any transiesta calculation). It isn't given that it will converge at all bias'. Play with convergence parameters as usual. 2018-05-21 13:56 GMT+02:00 Bibhas Manna : > Dear Siesta users, > >

[SIESTA-L] problem in SCF convergence in transiesta run at higher bias points

Dear Siesta users, I am using transiesta code to get the I-V characteristics of a 2D structure (defected AGNR sheet). All the calculations (electrode, transiesta and tbtrans) run perfectly for some lower values of applied voltages (0.0 V, 0.4 V and 0.8 V) but a problem regarding SCF convergence