Revision as of 14:44, 23 October 2012

By controling some parameters in the INCAR file, you can greatly increase the efficiency of your calculations.

Basic parameters

You can find more information about this topic in the VASP manual [1]

@@ Line 4: / Line 4: @@
-=Ionic relaxation parameters=
+=Ionic movement parameters=
-==Types of ionic movement==
 You can find more information about this topic in the VASP manual [http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_tag_NFREE_tag.html]
-===Ionic relaxation===
+==Ionic relaxation==
-====DIIS algorithm (IBRION=1)====
+===DIIS algorithm (IBRION=1)===
-====Conjugated Gradient algorithm (IBRION=2)====
+===Conjugated Gradient algorithm (IBRION=2)===
-====Damped MD and QUICKMIN (IBRION=3)====
+===Damped MD and QUICKMIN (IBRION=3)===
-====Transition state optimization (IBRION=44)====
+===Transition state optimization (IBRION=44)===
-===Others===
+==Others ionic updates==
-====Molecular Dynamics (MD) (IBRION=0)====
+===Molecular Dynamics (MD) (IBRION=0)===
 See [[Molecular Dynamics with VASP]]
-====Thermodynamics (IBRION=5,6)====
+===Thermodynamics (IBRION=5,6)===
 =Electronic relaxation parameters=