[Wien] [wien]kcomp: large error in re-interpolation of elec bands

[Sri Muralikrishna Molli, Physics, SSSIHL]

Dear Prof.Blaha and other WIEN2k users,

                 I have been using BoltzTraP for performing thermoelectric
calculations of SnSe .
Although I get an output , a warning appears in the SnSe.outputtrans file:


*WARNING - kcomp: large error in re-interpolation of elec bands:*
*INCREASE LPFAC in input file.*

How much ever I increase my LPFAC, the error persists.

What exactly is the error about and what is the solution ?
Your advice in this issue would be really helpful.













*SnSe.intrans file:WIEN                      # Format of DOS
                         0 0 0 0.0                 # iskip (not presently
used) idebug setgap shiftgap                         0.340 0.0005 0.3
120    # Fermilevel (Ry), energygrid, energy span around Fermilevel, number
of electronsCALC                      # CALC (calculate expansion coeff),
NOCALC read from file                     20,                       #
lpfac, number of latt-points per k-pointBOLTZ                     # run
mode (only BOLTZ is supported)
     .15                       # (efcut) energy range of chemical
potential                             900. 30.                  # Tmax,
temperature grid
     -1                        # energyrange of bands given individual DOS
output sig_xxx and dos_xxx (xxx is band number)HISTO*
Thanking you,

Yours Sincerely,

-- 
Muralikrishna M
Assistant Professor
Department of Physics
Sri Sathya Sai Institute of Higher Learning
Prasanthinilayam
India
PIN 515134
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