Values of variables not explicitly defined in elk.in

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Values of variables not explicitly defined in elk.in

Forum: Elk Developers

Creator: Eike Schwier

Created: 2015-06-04

Updated: 2015-07-21

Eike Schwier - 2015-06-04

Dear elk-developers,

there seems to be a minor problem in recent versions of the elk-code, where there is a difference between the standard values (if they are not explicitly set in elk.in) of several variables, like fracinr or broydpm, as defined in readinput.f90 and as written in the pdf manual. broydpm for example changes from 0.4/0.15 to 0.25/0.01 while fracinr is defined as 0.1 in readinput.f90 and as 0.05 in the manual.

best regards,
Eike

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J. K. Dewhurst - 2015-07-08

Hi Eike,

Thanks for pointing this out. The manual sometimes lags behind the code.

Regards,
Kay.

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Abhinav nag - 2015-07-21

Iam using DFT tool called ELK for simulation. Can anybody please tell me that can we made "elk.in" for La_(0.7)Ba_(0.3)MnO3 in ELK. ? If yes then how.?

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