[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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