[Wien] minimizing atomic positions and lattice constants simultaneously

Pradeep Kumar pradeep.tachyons at gmail.com
Mon Jul 16 13:40:31 CEST 2012


Dear Prof. Marks & Wien2k users,

I am very new user of wien2k (version 11.1) just started work about a
month back and this is my first mail in this archive.........

I want to perform optimization of lattice constant and atomic
positions simultaneously for an orthorhombic compound. I have gone
through Optimization notes by L. D. Marks and as per I understand
notes, I did following steps:

(1) Calculate the total energy for 5 different volumes with fixed
A:B:C ratio, and optimize the internal coordinates for each volume.

(2) For each volumes, calculate the energy of five different c/a
ratios and optimize the internal coordinates for each c/a ratio.

(3) For each c/a ratios, calculate the total energy for five different
volumes with fixed A:B:C ratio and optimize the internal coordinates
for each volume.

(4) Finally I have 5 volume directory and in each directories, I have
5 directories of c/a ratios with optimized internal positions (each
with a set of 5 volumes )

now my question is:  which file will give me optimized lattice
constant and atomic positions both.

Thanks in advance.


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