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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

May be an other scf algorithm for your first dataset may perform
better than the cg. Otherwise, if you really want your residuals under
1e-18 (wich is damn small) you can keep increasing the number of step.
If I don't mistake your using PAW pseudo , don't you?



On 6/22/06, effortbin@yahoo.com.cn <effortbin@yahoo.com.cn> wrote:
> Hello,
>     I am trying to calculate the band structure, but I obtained some warning 
> messages:
> vtowfk: WARNING -   Wavefunctions not converged for nnsclo,ikpt=  200    1 
> max resid=  1.69665E-11
>
> scprqt:  WARNING -
>   nstep=  200 was not enough non-SCF iterations to converge;
>   maximum residual=  1.697E-11 exceeds tolwfr=  1.000E-18
> I have checked documentation and FAQ for this problem, but I do not solve 
> this problem yet. In addition I have done the convergence in ecut, I would 
> like to know if can change the value of ecut when I am computing the band 
> structure.
> Here is my input files:
> ndtset 2
> kptopt1 1
> nshiftk1 1
> shiftk1 0.0 0.0 0.5
> ngkpt1 4 4 4
> prtden1 1
> toldfe1 1.0d-10
> iscf2 -2
> getden2 -1
> kptopt2 -8
> nband2 50 #40
> ndivk2 16 20 16 12 16 16 20                       #16 12 18 18 18 10
> kptbounds2   0.0 0.0 0.0           #0.0 0.0  0.5   #0.5  0.25 0.75 #W
>              0.0 0.0 0.5           #0.0 0.0  0.0   #0.5  0.0  0.0 # L point
>             -0.333 0.667 0.5       #0.5 0.0  0.0
>             -0.333 0.667 0.0       #0.5 0.25 0.75   #0.0  0.0  0.0 # Gamma 
> point
>              0.0 0.0 0.0           #0.5 0.5  0.0   #0.0  0.5  0.5 # X point
>              0.0 0.5 0.0           #0.5 0.5  0.5   #0.5  0.25 0.75 #W
>              0.0 0.5 0.5           #0.0 0.0  0.0   #0.0  0.0  0.0 # Gamma 
> point in another cell.
>             -0.333 0.667 0.5
> tolwfr2 1.0d-18
> enunit2 1
> prteig2 1
> ecut 36.0
> pawecutdg 52.0
> acell 14.440 14.440 8.393
> angdeg 90.000 90.000 120.000
> znucl 57 17
> natom 8
> ntypat 2
> typat 1 1 2 2 2 2 2 2
> xred  1/3  2/3  1/4
>      -1/3 -2/3 -1/4
>       0.39104   0.30586  0.25
>      -0.39104  -0.30586 -0.25
>      -0.30586   0.08518  0.25
>       0.30586  -0.08518 -0.25
>      -0.08518  -0.39104  0.25
>       0.08518   0.39104 -0.25
> nstep 300
> diemac 2.0
> Your kind help and suggestions are greatly appreciated!
> bin


--
Pierre-Matthieu Anglade