Dear Shi, You should run_lapw -so -s lapw1 -e lcore
Guoping On Sun, 27 Apr 2008, Peter Blaha wrote: > > 5. run_lapw -so -e lapw1 -s lcore > > Does not look right ! You start at lcore and end with lapw ?? > > > In my calculation(no spin) of optic property i encountered a problem > > as follow: > > i can successfully do optic calculation without spin-orbital coupling, > > but when i take into account spin-orbital coupling the case.symmat file > > is full of NAN(Not a Number) symbol. Who can tell me what's wrong with > > my calculation? > > > > I did my calculation as follows: > > 1. self-consistent calculation > > 2. spin-orbital coupling calculation > > 3. creat a dense k-point file > > 4. change TOT to FERMI in case.in2c > > 5. run_lapw -so -e lapw1 -s lcore > > 6. x opticc -so > > > > > > Thank you very much for your help! > > > > Line shi > > > > > > > > > > > > > > > > > > ------------------------------------------------------------------------ > > ×ÔÐÅÔ´×Ô³ÉÊì ȫл»´úÉÏÊÐ ¶«·çÑ©ÌúÁúа®ÀöÉá > > <http://popme.163.com/link/004151_0416_9352.html> > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >