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Jump of total energy


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  • From: "Sergey Lisenkov" <proffess@yandex.ru>
  • To: forum@abinit.org
  • Subject: Jump of total energy
  • Date: Sun, 13 Nov 2005 23:45:21 +0300 (MSK)

Dear Abinit authors and users,

I am performing test calculations of SrRuO3 cubic structure (typical
metallic ferromagnet). But the convergence of the total energy versus ecut
parameter is not smooth:
Ecut (Ha) Total energy (eV)
10 -4.59474385225766E+03
15 -4.67199387156161E+03
20 -4.70104353549418E+03
25 -4.71164792907798E+03
30 -4.71331050600648E+03
35 -4.71490606273784E+03
40 -4.71467977186843E+03
45 -4.71344010962546E+03
50 -4.71464118709542E+03
55 -4.71602398195787E+03
60 -4.71574494759242E+03
65 -4.71555642052624E+03
70 -4.71583844398062E+03
75 -4.71621802205639E+03
80 -4.71591485993982E+03
85 -4.71627156970371E+03
90 -4.71468636042394E+03
95 -4.71453759557438E+03
100 -4.71552711772037E+03
105 -4.71482898978000E+03

I tried different occupation options (occopt from 3 to 7, tsmear 0.1 eV), but
the results are the same. Here is the part of my input:

optcell 0
ionmov 2
ntime 200 # Number of ionic steps
ecutsm 0.5

#Definition of the k-point grids
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
nshiftk 1
shiftk 0.5 0.5 0.5

ngkpt 18 18 18

iscf 7 # Pulay mixing of the potential based on the npulayit
previous iterations
npulayit 10

# Gaussian smearing and degauss

occopt 7 # Gaussian smearing
tsmear 0.1 eV # degauss in Ha which is equal 0.1 eV (taken from PRB 71,
014113 (2005)
nband 36

# Because this is a spin-polarization calculation,
# spin on atoms are given
spinat 0.0 0.0 0.0
0.0 0.0 10.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0

nsppol 2 # spin-polarized case
nspinor 1 # scalar wavefunction
nspden 2 # scalar density



#Definition of the unit cell, rhombohedral lattice

acell 3*3.93 angstrom # lengths of the primitive vectors


rprim 1.0000 0.0000 0.00000
0.0000 1.0000 0.00000
0.0000 0.0000 1.00000

#******************initial atomic coordinates********************
xred # coordinates in rprim
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.00000000000000 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
#*****************************************************************

Definition of the atom types
ntypat 3 # Three types of atoms
znucl 38 44 8 # Bismuth, iron and oxygen


#Definition of the atoms
natom 5 # There are 10 atoms
typat 1 2 3 3 3 # 1 Sr, 1 Ru and 3 O



#**********************************************************************
#Definition of the planewave basis set
ecut: 10 ecut+ 5

#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles

toldff 5.0d-6 # Will stop when this tolerance is achieved on forces
tolmxf 5.0d-5 # precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.





ixc 1 # LDA-CA with spin-polarization


Any hints?

Thanks,
Sergey


  • Jump of total energy, Sergey Lisenkov, 11/13/2005

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