[Wien] help: EFERMI OUT OF ENERGY RANGE

[Peter Blaha]

It means you have to redimension the code.
The message complains about   1000 states, but in your case.in2 file you have
3880 electrons!

Use siteconfig, increase NUME and recompile. (Also check about NMATMAX and the
matrix size (:RKM) in case.scf1).

PS: Probably at the beginning you would like to run such a big case with
a smaller RKMAX like 5.5 and not starting with 7.5 !



arlonni schrieb:
> Hi all,
> I am trying calulate the 3x3x3 supercell of PbTe, but the lapw2 gives 
> Error info as below:
> ------------------------------------------------------------------------------------ 
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
>  'FERMI' - STOP IN EFI
>  'FERMI' - ENERGY OF LOWER BOUND                 :  
> -5.53796                 
>  'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   
> 0.00000                 
>  'FERMI' - ENERGY OF UPPER BOUND                 :  
> -0.75197                 
>  'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   
> :1000.00000                 
>  'FERMI' - ADD 
> 1000.00000                                                    
>  'FERMI' - SOS 
> 0.0000.0000.0000.0000.0000.0000.0000.0000.0001.000            
>  'FERMI' - NOS ************************************************** 
> -------------------------------------------------------------------------------------------------------------
> My in1 file:
> WFFIL        (WFPRI, SUPWF)
>   7.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>  2   -2.70      0.002 CONT 1
>  2    0.30      0.000 CONT 1
>  0   -0.84      0.002 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> .....
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>  1    0.30      0.000 CONT 1
>  1   -5.53      0.001 STOP 1
>  2   -1.15      0.002 CONT 1
>  2    0.30      0.000 CONT 1
>  0    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4  -10.5       2.0  4476   emin/emax/nband
> --------------------------------------------------------------------------------------
> in2 file:
> TOT             (TOT,FOR,QTL,EFG,FERMI)
>      -10.5    3888.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
> TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
> .....
> ---------------------------------------------------------------------------------------
> Does it mean I need to add more bands in case.in1 or increase EMAX?  Any 
> suggestion is welcome. Thanks.
>  
> 
> 
> ------------------------------------------------------------------------
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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