[Wien] Question about RMT and meaning of optimze.job

Parker, David S. parkerds at ornl.gov
Mon Apr 15 15:49:59 CEST 2013

Taro, regarding the first question, changing the RMTs will necessarily
change the energies, but typically one is interested in energy differences
(e.g. From a magnetic to non-magnetic state).  If the RMTs are not
radically altered, these should not change much, hence the literature
statement.  The default RMT's are usually good, sometimes I increase the
smallest one by ~ 10 percent to get faster convergence. David Parker

On 4/15/13 6:16 AM, "s-taro" <s-taro at alto.material.t.u-tokyo.ac.jp> wrote:

>Dear users
>I am running wien version wien2k-12.
>I have 2 questions.
>when I change the RMT value, calculation results of energy and volume are
>changed. Does RMT value affect the calculation result?
>Since I have read the literature which says RMT only affects the speed of
>the calculation, I am so confused now.
>I cannot understand the meaning of the script written in [optimize.job]
> if (-e case.clmsum &&  ! -z case.clmsum) then
>   x dstart -super
> endif
> if (-e case.clmup &&  ! -z case.clmup) then
>   x dstart -super -up
>   x dstart -super -dn
> endif
> if (-e case.clmup &&  ! -z case.clmup) then
>     clmextrapol_lapw -up
>     clmextrapol_lapw -dn
> endif
>Is there anyone who could help me to understand these script?
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at

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