Skip to Content.
Sympa Menu

forum - problem on atompaw

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

problem on atompaw


Chronological Thread 
  • From: iloveabinit@gmail.com
  • To: forum@abinit.org
  • Subject: problem on atompaw
  • Date: Fri, 8 Jun 2007 14:29:01 +0200

Dear All,

I generate the Cl atom data by atomic.
When I test the Cl2 calculation, the out file shows the following

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
Atom # 1
0.12274 -9.33465 0.00000 0.00000 0.00011 0.00000 0.00000
0.00002
-9.33465 203.32921 0.00000 0.00000 -0.02806 0.00000 0.00000
-0.07413
0.00000 0.00000 0.35067 0.00000 0.00000 0.96443 0.00000
0.00000
0.00000 0.00000 0.00000 0.35067 0.00000 0.00000 0.96443
0.00000
0.00011 -0.02806 0.00000 0.00000 0.34914 0.00000 0.00000
0.96013
0.00000 0.00000 0.96443 0.00000 0.00000 2.65904 0.00000
0.00000
0.00000 0.00000 0.00000 0.96443 0.00000 0.00000 2.65904
0.00000
0.00002 -0.07413 0.00000 0.00000 0.96013 0.00000 0.00000
2.64694
print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

How could we resolve this problem ?

the input files for atompaw is
Cl 17
LDA-PW loggrid 2001
3 3 0 0 0 0
3 1 5
0 0 0
c
c
v
c
v
1
2.0
y
0
n
y
0
n
Vanderbilt
2 0
1
2.0
2.0
2.0
2.0
0


Thank you in advance!

Bo Liu



Archive powered by MHonArc 2.6.16.

Top of Page