[Pw_forum] vc-relax total energy increases at the last step

[Mofrad, Amir Mehdi (MU-Student)]

Dear all,


After doing vc-relax calculations I can see that the total energy decreases until the last step and it suddenly increases by an order of 5. For example the total energy at one step before last one is -945.15760751 and at the last step is -940.59081276. Does anyone know what the reason is?


Best,


Amir M. Mofrad
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