Bug fixed in OpenMX3.1, No.2 |
- Date: 2006/11/17 00:47
- Name: T.Ozaki
- Dear All,
A bug was fixed in a routine 'Total_Energy.c' of OpenMX Ver. 3.1.
In the non-collinear calculation, there is a bug in evaluation of the contribution of the non-local potentials to the total energy (Thanks Dr. Hosik Lee at SNU for reporting the bug).
Please replace this routine by http://staff.aist.go.jp/t-ozaki/bugfixed/06Nov17/Total_Energy.c
Thank you for your cooperation in advance.
Best regards,
Taisuke Ozaki
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