[Wien] help: EFERMI OUT OF ENERGY RANGE

arlonni foursea at 163.com
Mon Aug 2 11:39:38 CEST 2010


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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