Linear Response Stops After 1st Degree of Freedom

Message

arunima · #1 Post by **arunima** » Mon Nov 15, 2010 5:43 pm

Hi,

I am trying to calculate the phonon frequencies with IBRION 8 tag, however the calculations stop after the Linear Response of 1st degree of freedom has reached with this error : -
------ aborting loop because EDIFF is reached----

This is my Input file :-

SYSTEM = Carbon
PREC = Accurate
ENCUT = 610
ISMEAR=1
SIGMA=0.1
NSW = 1
POTIM=0.5
ISIF = 3
IBRION = 8
MAXMIX=60
LWAVE = .FALSE.
LCHARG = .FALSE.

LPLANE=.TRUE.
LREAL=AUTO # Need to check if this affects accuracy

What could be the cause of this problem ?

Thanks in advance.

boris · #2 Post by **boris** » Fri Nov 26, 2010 3:39 am

Hi.

The message you get is not an error message... It means that the self-consistency has been achieved.

Anyway, try using NSW=0 instead of 1.

Regards

yogurt · #3 Post by **yogurt** » Mon Jun 13, 2011 6:59 pm

[quote author=0 instead of 1.

Regards[/quote]

Dear Boris,

I am wondering what does it mean by "aborting loop because EDIFF is reached".

I am doing a catalyst absorption simulation and the convergence condition is until the force acting on each atom is less than 0.1 eV/nm.

I am a undergrad and don't really understand how VASP works in detail.

I will highly appreciate it if you can help.

Thank you so much!

Regards