| Re: Difference in total energy between version 3.6 and 3.7 ( No.1 )|
- Date: 2013/08/01 23:25
- Name: T. Ozaki
At least, there are two places where methods have been changed for the numerical
integration in Ver. 3.7 compared to Ver. 3.6. The first one is how a set of FFT
grids is generated based on the keyword 'scf.cutoffenergy'. Please check whether
you used the same number of grids along a-, b-, and c-axes for both the calculations.
The second one is how the exchange-correlation energy is evaluated. In Ver. 3.7,
the Levedev grid for spherical integrals has been introduced for efficiency and accuracy.
These changes must actually cause the difference.
Of course, you have to use the same version (either Ver. 3.6 or Ver. 3.7) for
evaluation of the formation energy so that the error related to the numerical
integration can be cancelled out.
| Re: Difference in total energy between version 3.6 and 3.7 ( No.2 )|
- Date: 2013/08/02 16:53
- Name: Bob Schoeters <firstname.lastname@example.org>
- Dear Prof. Ozaki,
thank you for the quick and clear response.