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-t...@alto.material.t.u-tokyo.ac.jp> wrote: >Dear users > >I am running wien version wien2k-12. >I have 2 questions. > >First, >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. > >Second, >I cannot understand the meaning of the script written in [optimize.job] >file. >1. >--- > 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 >--- > >2. >--- >clmextrapol_lapw > 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? > >Regards >Taro >_______________________________________________ >Wien mailing list >Wien@zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
