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why total energies increase with number of K point increasing in BaTiO3?


Chronological Thread 
  • From: coldwind1978@yahoo.com.cn
  • To: forum@abinit.org
  • Subject: why total energies increase with number of K point increasing in BaTiO3?
  • Date: Sun, 16 Oct 2005 16:37:27 +0200

Dear all user:
i have calculte the total energies of BaTiO3 under various k point.
i found the total energies increase with number of k point increasing, which
is different with the tendency in TuTorial wich the energies decrease with
number of K point increasing. my pseudopotential is TM potential which is
downloaded in abinit web. Furthmore, i found my cell parameter after
optimization is lager than the experimental cell parameters within LDA.
please tell me if my results is incurrate.why the problem appears?
there is my input file as follows:
ndtset 5
iscf 5
ngkpt1 4 4 4
ngkpt2 5 5 5
ngkpt3 6 6 6
ngkpt4 7 7 7
ngkpt5 8 8 8
ecut 35
#Common data
kptopt 1
toldfe 1.0d-12
acell 3.994 3.994 3.994 angstrom
angdeg 90 90 90
natom 5
nband 30
nshiftk 1
nstep 700
ntypat 3
typat 1 2 3 3 3
xred 0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0
0.5 0 0.5
0 0.5 0.5
znucl 56 22 8
diemac 12
diemix 0.5
total energy can be found below:
3 3 3 -7.17282528491798E+01
4 4 4 -7.17263885360737E+01
5 5 5 -7.17259943435173E+01
6 6 6 -7.17259215384533E+01
7 7 7 -7.17259045664537E+01
8 8 8 -7.17258929001672E+01



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