QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: xhsh on March 27, 2009, 02:29

Title: always stops after "Equivalent Bulk Calculation (Initial Density for TwoProbe)"
Post by: xhsh on March 27, 2009, 02:29

Hello, Dear All,

My calculations always stops after tens of steps of "Equivalent Bulk Calculation (Initial Density for TwoProbe)". This happens very frequently and it does not give any error messages.  Do you know why, please?

Title: Re: always stops after "Equivalent Bulk Calculation (Initial Density for TwoProbe)"
Post by: Nordland on March 27, 2009, 08:09

If you could post the output, and properly the script used to run, then I might be able to give you a hint.
The first iteration of all calculation is very long since it is here that it tabulated and calculates the non-local part of the hamiltonian, once this first iteration is completed, it will continue at normal speed, so perhaps has your calculation not stopped, but is doing the non-local part of the hamiltonian for the NEGF part of the calculation.