How to read the lattice parameters from OUCAR?

Message

Jiaye Li · #1 Post by **Jiaye Li** » Sat Oct 27, 2007 12:52 pm

Dear All

I am studying the shape change of a periodic bulk. I used ISIF=4 to relax the lattice parameters and atoms. But I cannot find the optimized lattice parameters in the OUTCAR. Where are they?

Thanks in advance.

Jiaye Li · #2 Post by **Jiaye Li** » Mon Oct 29, 2007 12:08 am

This is the original k vector:
8.7578563293577330 2.8008546754879930 2.5871064070698000
-0.0353100307414563 10.8792085700608000 4.2255196746916740
-0.0077418069281793 -0.0066927948152752 14.5409620250275400

This is the optimized ones:

8.7478862573396740 2.7911406146470390 2.5880531837502130
-0.0496783590604948 10.8669490757240900 4.2482315004850900
-0.0211091295217821 0.0110908342335582 14.5725084052961500

#3 Post by **admin** » Tue Nov 06, 2007 1:14 pm

the optimized lattice parameters are eg written in CONTCAR (Bravais Matrix)
in OUTCAR you can find them after the lines
VOLUME and BASIS-vectors are now ....
direct lattice vectors

Jiaye Li · #4 Post by **Jiaye Li** » Thu Nov 15, 2007 1:42 am

Thanks