[Wien] Emax is reduced to a certain energy

Hiroki Takahashi hiroki_takahashi at mitsui-kinzoku.co.jp
Wed Nov 5 03:44:36 CET 2003


Dear Wien2k users:

Though I tried lapw1c and lapw2c calculations with increasing
Emax (over 9) in case.in1c according to Wien2k FAQ, DOS was
calculated calculated only up to a low energy. Emax looks 
reduced to 0.88305 in case.outputt as shown below.

----------------

 BAND LIMITS OF BAND  1 ARE  -0.87936  -0.86712
.......................................
 BAND LIMITS OF BAND500 ARE   0.88305   0.89177
  EMAX reduced due to lower HIGHEST BAND-minimum
 EMIN, DE, EMAX              :  -1.50000   0.00200   0.88305

-----------------

I tried to calculate with various Emin and Emax. Though Emax limit
changed a little, I could not study enough unoccupied DOS. I wonder
if somebody could tell me how to calculate DOS at higher energies.

Best regards,
Hiroki Takahashi

-----------------------
Hiroki Takahashi
hiroki_takahashi at mitsui-kinzoku.co.jp
Mitsui Mining & Smelting Co., Ltd.
-----------------------





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