QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jdgayles16 on September 26, 2010, 09:41

Title: Energy convergence?
Post by: jdgayles16 on September 26, 2010, 09:41

|  59 E = -189.328 dE =  2.454780e-05 dH =  7.548698e-03                       |
|  60 E = -189.328 dE =  3.439094e-05 dH =  4.037563e-03                       |
|  61 E = -189.328 dE =  3.385915e-05 dH =  2.632685e-03                       |


61 is the last step of my equivalent bulk but the energy criterion is 4e-5 any suggestions?

Title: Re: Energy convergence?
Post by: Nordland on September 26, 2010, 22:36

Unless you write ir explicted in the script, it will use a slightly less tolerance for the equivalent bulk run, as you can save quite sometimes since a equivalent bulk converged to the 1e-3 (or 1e-5) gives the more or less the same SCF cycle for the device part of the calculation.