Search found 4 matches

by pmignon
Thu Dec 04, 2008 1:23 pm
Forum: Bader
Topic: Charge in a Si,Al,Si oxide
Replies: 2
Views: 8025

Re: Charge in a Si,Al,Si oxide

Sorry I forgot: The PAW I used are :

TITEL = PAW_PBE H 15Jun2001
TITEL = PAW_PBE O 08Apr2002
TITEL = PAW_PBE Na_pv 05Jan2001
TITEL = PAW_PBE Mg 05Jan2001
TITEL = PAW_PBE Al 04Jan2001
TITEL = PAW_PBE Si 05Jan2001


Thank you
Pierre.
by pmignon
Thu Dec 04, 2008 1:07 pm
Forum: Bader
Topic: Charge in a Si,Al,Si oxide
Replies: 2
Views: 8025

Charge in a Si,Al,Si oxide

Dear,

I performed a VASP calculation on a layer of Si Al Si oxide with substitution of one Al by Mg and insertion of Na+. My system is that:
H 8 O 48 Na 1 Mg 1 Al 7 Si 16

I did an SCF with PREC = high.
And followed the instructions taking into account the core charge : summing AECCAR0 AECCAR2 and ...
by pmignon
Tue Jun 10, 2008 4:16 pm
Forum: VTSTTools
Topic: nb of KPONITS
Replies: 3
Views: 12279

Re: nb of KPONITS

Dear,

I have just run a test with only one image to show you the output. I had the same with four or three images.
In the OUTCAR I got:


Subroutine IBZKPT returns following result:
===========================================

Found 2 irreducible k-points:

Following reciprocal coordinates ...
by pmignon
Tue Jun 10, 2008 10:28 am
Forum: VTSTTools
Topic: nb of KPONITS
Replies: 3
Views: 12279

nb of KPONITS

Dear,m
I had a problem with using the vasp_vtst code ... I got an error message when I perform a NEB calculation with 2 kpoints. I want to compute a TS geometry using NEB and I already optimized my initial and final states with 2 kpoints. Should I use only one KPOINTS (Gamma) to compute the TS ...