The ABINIT Users Mailing List ( CLOSED )

["Zhang, Waigen" <wg.zhang@okstate.edu>]

Title: structural optimization

Dear all,
I am running a structural optimization with parameters from experiment.But somehow I
can never get the same optimized structural information with experimental ones.
I set ntime1=50 and ntime2=100 for internal coordinate and lattice parameter optimization,
which are really time comsuming but still seem not enough.Besides,the experimental
parameters are under pressure,say 10Gpa.So I set strtarget=3*10Gpa,3*0.000.But I always
get the sigma(3,1) not equal to zero and sigma(1,1),sigma(2,2),sigma(3,3) are quite
away from the supposed one.

Should I consider that the experimental parameters are not correct or should I set
ntime to some bigger numbers(which is really wasting my life)?

Zhang,Waigen