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<p>Dear all, <br>
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<p>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<span><span style="color: rgb(255, 0, 0);"> -945.15760751</span>
and at the last step is <span style="color: rgb(255, 0, 0);">-940.59081276</span>. Does anyone know what the reason is?
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<p>Best,<br>
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<p>Amir M. Mofrad<span> <br>
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