clmextrapol is only needed/used if the lattice and/or positions change. RKMAX changes require nothing.
k-point sampling requires nothing except with -HF RMT changes require clminter. Best/safest is to always save the old version --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 4, 2015 15:30, "Gavin Abo" <gs...@crimson.ua.edu> wrote: > Perhaps, someone with more experience using clmextrapol_lapw will > comment later. It is the weekend and in some places it may be a holiday > (Fourth of July weekend in the US). > > Though, you can probably get the answer to your question through trial and > error. If you try the procedure and the scf does not converge or gives > unreasonable results, then that is a good indication that it does not work. > > My guess is the procedure will probably work if you change the k-points or > RKmax before doing 'x dstart -super'. If you searched the mailing list > archive, then you already know that 'x lstart' has to be ran if the RMT > sizes are changed [ > https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02610.html > ]. > > On 7/4/2015 10:40 AM, Seyyed Amir Abbas Emami wrote: > > Now i have another question. What about if i suppose to change for > example RKmax or k-point or other parameter. I mean what is the procedure > for running clmextrapol_lapw. Is the following sequence correct? > > 1- First i run the program with lattice parameter 6.08 or 6.98 > 2- save_lapw -d xxx > 3- x dstart -super > x dstart -super -up > x dstart -super -dn > 4- changing struct file (lattice parameter) > 5- clmextrapol_lapw > clmextrapol_lapw -up > clmextrapol_lapw -dn > 6-intial_lapw > 7- runsp_lapw > >
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