[Wien] supercell calculation not converging

[Lyudmila Dobysheva]

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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