Search found 3 matches

by xiong_eyecan
Tue Mar 17, 2009 6:21 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 673557

Re: Core charge

Thanks for your suggestion.
After setting the NPAR=1 and LPLANE=.TRUE., I still can not get the AECCAR2.
Is that reasonable to replace AECCAR2 by CHGCAR in the following treatment? I mean what's the difference between these two files?
by xiong_eyecan
Tue Mar 17, 2009 4:22 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 673557

Re: Core charge

yes, I am using the PAW.
this is my OUTCAR
----------------------------------------------------------------------------------------------
running on 32 nodes
distr: one band on 1 nodes, 32 groups
vasp.4.6.35 3Apr08 complex
POSCAR found : 2 types and 6 ions
LDA part: xc-table for Ceperly-Alder ...
by xiong_eyecan
Tue Mar 17, 2009 3:06 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 673557

Re: Core charge

hi, I also occurred the same problem that I get the empty AECCAR2 file.
the AECCAR2 only contains:
---------------------------------------------------------
unknown system
4.73727000000000
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 0.672620
2 4
Direct
0.000000 0 ...