Have a look at the distances your nuclei are moving per CG step. Try
reducing your MD.MaxCGDispl if many of them are moving that far. It'll
increase the number of CG steps you'll need, but it might stabilise your
system.
Edan.
Cherry Y. Yates wrote:
snipped
I sometimes get this error when I input bad radii (usually when they're
way too short). If you show us your input file, we'll have a better
idea of whether its the program or your input.
vikas thakur wrote:
Dear all,
I m a new user to siesta2.0.1. I try to find the pseudopotential for O
. I
You have to be careful with whitespace in the input file. The following
works for me:
pg Li TM2 Pseudopotencial GS ref
tm2
Li ca
0.0
1 2
2 0 1.00
2 1 0.00
1.54 1.54 0.00 0.00
12345678901234567890123456789012345678901234567890 Ruler
Also, as Bipul said, you'll probably get errors in
On Fri, 2008-06-06 at 13:59 -0600, M Bharat Kumar wrote:
Hi Siesta users,
I need help in making siesta work with fractional electrons in valence
orbitals. I am attaching input for atom program and input output of
siesta. I was not able to understand the warning messages in siesta
output.
Javad,
The code is converting your lattice vectors from Angstroms to Bohrs (watch
out for this with things like nuclear positions too). I don't know what's
going on with your recompiled grid2cube problem, but on the plus side you
can ignore it and go back to the older build that gave you the
In the absence of any other information and assuming your compiler is
working fine, did you check that the configure file is executable?
Edit: sorry for the accidental extra post.
Edan.
On 15/05/2009, at 10:18 AM, Jonas Baltrusaitis wrote:
Hi,
I am not sure why, but when I download,
I'm guessing the problem lies in your
AtomicCoordinatesAndAtomicSpecies block. Try removing the last two
things in each line, i.e.
instead of
58.594000 47.2540000.793000 3 N 1
use
58.594000 47.2540000.793000 3
Edan.
On 30/05/2009, at 7:45 AM, Eric Perim
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