Messages

1141

Scripts, Tutorials and Applications / Re: NLValueError: The self-consistent calculation must contain a two-probe syste

« on: July 1, 2009, 13:34 »

this is the log for self consistent  calculation

As you may know,  a converged self-consistent calculation of two-probe system usually contain three stages according to the sequence: i) the self-consistent calculation for electrode; ii) the self-consistent calculation for an equivalent bulk system;  iii) the self-consistent calculation for the two-problem system.

Your log file for self-consistent calculation indicates your job is still on the stage of "Equivalent Bulk Calculation (Initial Density for TwoProbe)", so the corresponding 'gold.nc' file just contains the results of the equivalent bulk system and other information for the two electrodes. This 'gold.nc' can not be restored for the calculation of transmission spectrum. 

To recognize the convergence of self-consistent calculation of a two-probe system, it is easy to do by  first checking which stage the calculation stops at, and  then by tracking the convergence criterion (e.g. the charge density change in each iteration step. the actual physical quantity depends on what you have set in the input file to control the convergence of self-consistent calculation.).