Dear Users and supporters
"....Thank you for your quick answers...."
I have two questions:
1- I prepared 3*3*3 bulk Pd super cell, and used "vc-relax". The relaxation
needed
more than 200 iteration. I finally relaxed it with restarting command.
Please help
me in setting following parameters for fast relaxation for metals:
a- degauss (I think increasing it helps for fast coarse optimization, but
after it
needs more fine optimization.
with increasing it, does it need more "nbnd"?)
b-mixing beta ( in my calculation, I set it to 0.3, but I got very
fluctuation in optimization.
does increasing it helps optimization speed?)
c- I prepared input by a program that saves the structure in cif format. I
used the coordination
with "crystal" card. is it true?
2- I prepared 5 layers Pd slab and should fix two layers' coordination, but I
don't know how.
I read input style help but confused.
Thanks again
Regards
David Foster
Ph.D. Student of Chemistry
