[Wien] vol opt problem

[swati@rcais.org.in]

Dear all Wien user,

I am a new wien user. I face a problem with fcc Al (Cell parameter
a=b=c=3.972ang.Space grp 225,K points 2000,Rkmax 9.5),I can't get a smooth
vol optimization curve, specially points are more scattered in the
optimized region.By chaging several parameters like k points,Rkmax,mixing
factor, E parameter I can't get any effective chage.Plz help me.

One more question, is it possible to chage LAPW form from APW form in
case.in1 file in supercell calculation NOT MANUALLY ,by any command or
editing any file.









> Thanks for your suggestion, Mr. Laurence Marks.
>
>
>
> I reduced Gmax according to your suggestion & I found the size of
> case.outputd is reduced compare to
>
> the my own calculation with Gmax=14. Now, I do not get the previous error
> but after sometime  I got the lapw0 error with no explanation. This is my
> case.in1 file:
> WFFIL        (WFPRI, SUPWF)
>   3.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -0.78      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -0.78      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -0.78      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
>
>
>  case.in2 is as follows:
>
>
>
> TOT             (TOT,FOR,QTL,EFG,FERMI)
>       -9.0     240.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
> TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
>   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3
> 3
> -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2
> 5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4
> 6
> 5 -6 5  6 6 -6 6
>   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3
> 3
> -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2
> 5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4
> 6
> 5 -6 5  6 6 -6 6
>   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4
> 4
> 5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
>  14.          GMAX
> NOFILE        FILE/NOFILE  write recprlist
>
>
>
> My klist file:
>
>
>        1    0    0    0    1  1.0 -7.0  1.5         1 k, div: (  1  1  1)
> END
>
>
> I have used -6.0 for separation energy & I have no leakage .My RMT size is
> 2.48.
>
> Would you please give me more information about fft size that Dear
> Laurence Marks mentioned?
> Where I should use these sizes? Would you please also explain about X
> dstart
> -fft, if that is related to my problem?
> Thanks in advance
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>