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[abinit-forum] Cluster with finite field calculation


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  • From: septhiroth0629@hotmail.com
  • To: forum@abinit.org
  • Subject: [abinit-forum] Cluster with finite field calculation
  • Date: Fri, 30 Jun 2006 08:46:57 +0200

Daer all :
I try to calculate Ag cluster with finite field calculation,but i have some
questions.
First,Cluster is not periodical structure,but finite field is add in
periodical structure.
So can i add a finite field in Ag cluster?
Second,without regard to the first question i added a finite field in Ag
cluster,but i found that forces almost the same with different field.Is that
reasonable or there is some wrong in my input file?

This is my input file:
#Definition de la maille elementaire
#**********************************
acell 3*16.0
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition des atomes
#*********************
natom 2
ntypat 1
znucl 47
typat 2*1
ixc 7
xcart 5.6190 8.0 8.0
10.381 8.0 8.0

#Definition de la procedure scf
#******************************
iscf 5
nstep 100
nband 11


#Definition de la base d'ondes planes
#************************************
ecut 40
ecutsm 0.5
dilatmx 1.05
kptopt 1
ngkpt 6 6 6
nshiftk 1
shiftk 0.5 0.5 0.5
toldfe 1.0d-10

ndtset 6
jdtset 11
21 22 23 24 25



berryopt11 -1 rfdir11 1 1 1


berryopt21 4 efield21 0.0001 0.0000 0.0000 getwfk21 11
prtden21 1
berryopt22 4 efield22 0.0002 0.0000 0.0000 getwfk22 21
prtden22 1
berryopt23 4 efield23 0.0003 0.0000 0.0000 getwfk23 22
prtden23 1
berryopt24 4 efield24 0.0004 0.0000 0.0000 getwfk24 23
prtden24 1
berryopt25 4 efield25 0.0005 0.0000 0.0000 getwfk25 24
prtden25 1




Thanks for your reading


  • [abinit-forum] Cluster with finite field calculation, septhiroth0629, 06/30/2006

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