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Convergence on ecut and kpoint sampling in elastic constants calculation


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  • From: occupierliu@yahoo.com.cn
  • To: forum@abinit.org
  • Subject: Convergence on ecut and kpoint sampling in elastic constants calculation
  • Date: Fri, 11 Nov 2005 02:17:58 +0100

Dear all:
I'm trying to calculate the elastic constants of PbTiO3(P4mm) and in the
output file of anaddb there is a warning message:
phonon modes warning- :
accoustic sum rule violation met:the eigenvalues of accoustic mode
are too large at Gamma point
increase cutoff energy or k-points sampling.
the three eigenvalues are: 2.480398E-04 3.065292E-05 2.480407E-04.

So I increased the ecut from 45H to 55H and ngkpt from 75 to 115 while the
total energe decrease from -1.65976000880566E+02H to -1.6598600852E+02H and
-1.6597872349E+02, respectively. I think the convergence is good enough, but
unfortunately the warning message is still there only the the eigenvalues
change a litte:
ecut 45 and ngkpt 115 2.480462E-04 3.065251E-05 2.480464E-04
ecut 55 and ngkpt 75 1.718815E-04 3.278633E-06 1.718815E-04.

Should I keep increaseing the ecut and ngkpt untill this warning disappears
or there this some other parameters I can change? Because the large ecut and
ngkpt cause a huge time-consuming computation work.
Thanks a lot in advance.

# Here My input file for ABINIT 4.6.4
# PbTiO3 (No.99, P4mm)

ndtset 2

#Dataset1: Initial self-consistent run
iscf1 5
kptopt1 1
tolvrs1 1.0d-18

#Dataset2: Response Function calculation
getwfk2 -1
iscf2 5
kptopt2 2
nqpt2 1
qpt2 0 0 0
rfphon2 1
rfatpol2 1 5
rfstrs2 3
rfdir2 1 1 1
tolvrs2 1.0d-12

#SCF calculation
ngkpt 10 10 10
nband 22

#Definition of the planewave basis set
ecut 45.0
ecutsm 0.5

#Definition of the SCF procedure
nstep 100
tolvrs 1.0d-18
diemac 6.0

#Common Data Definition of the unit cell
acell 7.3016242907 7.3016242907 7.5097985279
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ntypat 3
znucl 82 8 22
natom 5
typat 1 3 2 2 2
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 4.6901801570E-01
5.0000000000E-01 5.0000000000E-01 9.2453581448E-01
5.0000000000E-01 8.7581154020E-47 4.0875625165E-01
0.0000000000E+00 5.0000000000E-01 4.0875625165E-01



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