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["Cote Michel" <michel.cote@umontreal.ca>]

I agree with Pierre-Mathieu, a tolwfr = 1e-18 is certainly too small.
Typically for a band structure, you want your eigenvalues to be converged to
10^-3 and a value of tolwfr=1e-10 is probably sufficient for that.

Michel


Le 22/06/06 02:39, « Anglade Pierre-Matthieu » <anglade@gmail.com> a écrit :

> 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
>> >
>> >
>> >
> 


-- 
***************************************************************
  Michel Cote                          tel: +1 (514) 343-5628
  Professeur agrégé                   fax: +1 (514) 343-2071
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada                   www.phys.umontreal.ca/~michel_cote
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