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[abinit-forum] Error in Finite Field Calculations


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  • From: Skorlans Mathew <skorlans@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Error in Finite Field Calculations
  • Date: Thu, 2 Apr 2009 07:29:16 +0200 (CEST)

Dear users,
I am doing polarization calculations for cubic YMnO3. while doing
calculations with finite field i got the following error
"initberry: ERROR -
In a finite electric field calculation, nband must be equal to the number
of valence bands."
I tried different values of nband(14,15,19,20,22,23,25 etc) still same error
occurred .I hope some one can help me to overcome this error. My input file is
attached for your reference.

#Definition of the elementary cell
#*********************************
acell 3*7.3699
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of the atoms
#***********************
natom 5
ntypat 3
znucl 39 25 8
typat 1 2 3 3 3
ixc 1
xred 0.00 0.00 0.00
0.50 0.50 0.50
0.50 0.50 0.00
0.50 0.00 0.50
0.00 0.50 0.50

#Definition of the SCF procedure
#*******************************
iscf 5
nstep 500
nband 22
nbdbuf 0


#Definition of the plane wave basis set
#**************************************
ecut 20
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 3
jdtset 11 22 31



berryopt11 -1 rfdir11 1 1 1



berryopt21 4 efield21 0.0001 0.0001 0.0001 getwfk21 11



berryopt31 4 efield31 -0.0001 -0.0001 -0.0001 getwfk31 11

Thanks and Regards
Skorlans K M
NITT-India



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