Eduardo: Creo que el formato del inp está corrido, y le habrán salido radios absurdos que luego necesitan más puntos en Siesta... pero no estoy seguro y no tengo tiempo ahora de chequearlo.
Saludos,
Alberto
---------- Forwarded message ----------
From: Semichaevsky, Andrey <[EMAIL PROTECTED]>
Date: Nov 29, 2007 8:16 PM
Subject: Re: [SIESTA-L] Errors due to Cr pseudopotential
To: [email protected]
Hi all,
I was able to generate the pseudopotential for Chromium
from the input file below:
pg Cr
tm2 3.00
Cr car
0
5 3
4 0 1.00
4 1 0.00
3 2 5.00
2.55 2.55 2.55 0.0 0.0
12345678901234567890123456789012345678901234567890 Ruler
However when I tried to run a Siesta simulation, the following
error caused an abort of the program
prinput: ----------------------------------------------------------------------
CH_OVERLAP: THE NUMBER OF INTEGRATION POINTS MUST BE INCREASED
ch_overlap: rmx,rmax = 114.644678 32.169909
========================================================
- what is the reason
for that? What is CH_OVERLAP?
Thanks,
Andrey Semichaevsky
in2o3Cr.out
Description: Binary data
