I have a difficulty in relaxation of Metallic System i.e. Titanium containing 12 atoms.
Below is the input file that I give.
#Unit cell definition
acell 5.5976839734E+00 5.6334687377E+00 6.7689174179E+01
rprim 9.9993821130E-01 4.8002427922E-03 1.0026527791E-02
5.0114830321E-01 8.6533873225E-01 6.2655126036E-03
5.3677574106E-01 2.6814053884E-01 7.9998278434E-01
#related to number and type of atoms
natom 12
ntypat 1
znucl 22
typat 12*1
#related to number of bands
# strtarget 0.0 0.0 0.0 0.0 0.0 0.0
occopt 6
tsmear 0.02
nband 40
#related to scf steps
toldff 5.0d-7
iscf 7
nstep 200
#related to BFGS cycles
optcell 2
ionmov 2
xcart
1.14568923156224E-01 -7.66538286541512E-04 6.51449016546570E-03
2.84801618021481E+00 1.63323464697881E+00 4.52092113934759E+00
1.06121645131388E-01 -4.04977138777298E-03 8.96713290629357E+00
2.93070704674158E+00 1.63577929493337E+00 1.34500958061880E+01
1.93587082292969E-01 -2.82272178400973E-03 1.78928115432354E+01
3.02120958979313E+00 1.63563682287293E+00 2.23977761754867E+01
2.84401167752067E-01 -3.07362215321982E-03 2.68391489026535E+01
3.11202567527759E+00 1.63537927205503E+00 3.13441149629547E+01
3.74893415565632E-01 -3.21290607946986E-03 3.57868315308933E+01
3.19949522353395E+00 1.63660994755202E+00 4.02697942860631E+01
4.57591044215948E-01 -6.70092669343618E-04 4.47160052091053E+01
3.19103781422268E+00 1.63332483190886E+00 4.92304172662045E+01
ntime 100
tolmxf 1.0d-5
#related to k-points
kptopt 1
ngkpt 10 10 1
nshiftk 1
shiftk 0.0 0.0 0.5
#related to plane wave basis set
ecut 35.0
dilatmx 1.05
ecutsm 0.3
#Exchange Correlation Functional
ixc 7
nsppol 1
#related to print instructions
prtgeo 3
It has been a week now since I am running my calculations using version abinit-5.7.4 and the change in forces with each Broyden Step is less than 1/10000 Hartree/bohr.
It would be great if I could find out a reason for such sluggishness in the calculations other than dence k-mesh and higher e-cut.
Thanks and Regards
Meha Bhogra
Theoretical Sciences Unit
JNCASR
Bangalore
India
Doubt regarding Relaxation of Metallic System
Moderator: bguster