[Wien] Energie in SCF not converged (MBJ)

[Peter Blaha]

I'm not sure if mBJ is applicable to this system. It this an insulator ? 
I think this is a magnetic metal ....

Anyway, maybe you need many more iterations. Stay with MSR1 and continue 
a couple of times.
Check   :DIS  and :ENE
How good/bad are they ? Eventually you have to live with small 
fluctuations....

Am 15.07.2013 12:04, schrieb gorge mouh:
> Dear Prof Blaha,
>
>
> - I am running wien version 12 on a machine of type dell optiplex GX520 with
> operating system Ubuntu .
>
> - The purpose of my calculations is to get quantity Mtot.
>
> - I am running this case (GdCo2.struct)
> GdCo2
> F   LATTICE,NONEQUIV.ATOMS:  2227_Fd-3m
> MODE OF CALC=RELA unit=ang
>   13.376999 13.376999 13.376999 90.000000 90.000000 90.000000
> ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 4 ISPLIT= 4
>        -1: X=0.00000000 Y=0.75000000 Z=0.25000000
>        -1: X=0.75000000 Y=0.25000000 Z=0.00000000
>        -1: X=0.25000000 Y=0.50000000 Z=0.25000000
> Co1 NPT=  781  R0=0.00005000 RMT=    2.2800   Z: 27.0
> LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
>                       0.4082483 0.7071068 0.5773503
>                      -0.8164966 0.0000000 0.5773503
> ATOM   2: X=0.12500000 Y=0.12500000 Z=0.12500000
> MULT= 2 ISPLIT= 2
>         2: X=0.87500000 Y=0.87500000 Z=0.87500000
> Gd1 NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 64.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>    48      NUMBER OF SYMMETRY OPERATIONS...
> ...
>   using this input (with W2WEB UI)
> case.in1:
> WFFIL EF=.7248814977   (WFFIL, WFPRI, ENFIL, SUPWF)
>    8.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   1    0.30      0.000 CONT 1
>   1   -4.57      0.001 STOP 1
>   2    0.30      0.005 CONT 1
>   0    0.30      0.000 CONT 1
>    0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   0    0.30      0.000 CONT 1
>   0   -3.18      0.001 STOP 1
>   1   -1.48      0.002 CONT 1
>   1    0.30      0.000 CONT 1
>   3    0.30      0.005 CONT 1
>   2    0.30      0.005 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       2.5   197 emin/emax/nband
>
>
> with 1000 k point in IBZ , using mbj potential.
>
> - The program stops after 40 itiration with ENERGIE IN SCF NOT CONVERGED,
>
>
> - I have already tried increase the nbre of iterations and they did
> not make any difference.( using  PRATT didn't work ... )
>
> please help.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671