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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