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