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cutt-off convergence


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  • From: ghada ameereh <ghaddosh@yahoo.com>
  • To: mailing list for abinit <forum@abinit.org>
  • Subject: cutt-off convergence
  • Date: Tue, 9 Aug 2005 08:14:20 -0700 (PDT)
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--- Begin Message ---
  • From: ghada ameereh <ghaddosh@yahoo.com>
  • To: forum@abinit.org
  • Subject: cutt-off convergence
  • Date: Tue, 9 Aug 2005 08:07:15 -0700 (PDT)

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




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--- End Message ---


  • cutt-off convergence, ghada ameereh, 08/09/2005

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