On 06.03.2015 13:45, saurabh samant wrote:
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134
:DIS : CHARGE DISTANCE ( 1.3414096 for atom 2 spin 2) 2.5776712
...
:DIS : CHARGE DISTANCE ( 0.3356179 for atom 1 spin 2) 0.0444415
Well, you can see that there really exists a convergence which is rather
slow, but not surprising, taking into account a large cell.
1) you are to know which *WARNING** there is? and if it can be neglected.
2) why there are jumps in energy, maybe it's because of the *WARNING**,
or it is still low convergence, or, my opinion, that this can be because
of only 1 k-point.
Better make first iterations with a smaller RKmax, and later switch on
higher one. You'll save time.
Best wishes
Lyudmila Dobysheva
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