Skip to Content.
Sympa Menu

forum - cutt-off convergence

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

cutt-off convergence


Chronological Thread 
  • From: ghada ameereh <ghaddosh@yahoo.com>
  • To: forum@abinit.org
  • Subject: cutt-off convergence
  • Date: Tue, 9 Aug 2005 08:07:15 -0700 (PDT)
  • Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=Message-ID:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=RVjLNeP8AHxD69S+E61oR42UyRcZMXy/2xbBB0/QE8m9b44+LjpFSVsrnwiQstWuoeEJpnjyX4wTbcecxFFJwOpyWloAwGDMhFw/o9J3A7KqcfCDqHquT+BRWADfN4byP17NT5uBIk8OxzO2ToyH3r6mi1dCKbRB3khZ8iFMsgc= ;


Dear abinit user:
When I try to do ecut convergence for Fe4Si3Ge, the
abinis break off undesignedly. the error message in
the log file is :
energy : ???????
action : contant abinit groub

Do I need to change some parameters?I appreciate any
advice

Input file:
ionmov 3
ntime 10
dilatmx 2.2
ecutsum 0.5
optcell 2
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
acell 3*9.5
rprim 1 0 0
0 1 0
0 0 1

ngkpt 6 6 6
ixc 1
ntypat 3
znucl 26 14 32
natom 8
typat 1 1 1 1 2 2 2 3
xred 0.35 0.35 0.35
-0.35 0.85 0.14
0.14 -0.35 0.85
0.85 0.14 -0.35
-0.35 -0.35 -0.35
0.35 0.14 0.85
0.85 0.35 0.14
0.14 0.85 0.35
ecut 20
nstep 10
toldfe 1.0d-6
diemac 12



i used pseudopotentials:
26fe.pspnc
14si.pspnc
32ge.4.hgh




____________________________________________________
Start your day with Yahoo! - make it your home page
http://www.yahoo.com/r/hs




Archive powered by MHonArc 2.6.16.

Top of Page