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[yukihiro_okuno@fujifilm.co.jp]

Dear Abinit Users.

I'm Yukihiro Okuno.

Now, I am trying to optimize the lattice structure of 
PbTiO3 as a test calculation.

With the input variable ionmov 2 optcell 2 option, 
the calculation is stopped always with the message 
saying that the dilatmx is small conpare with the change 
of the cell.   

The lattice size is experimental value, so I think dilatmx is 
enough, (dilatmx = 1.3). 

Are there some efficient technical skills for full optimization 
of cell geometry (cell shape and volume optimization? 

Sincerely.

Yukihiro Okuno.


// Here my input file 

ionmov 2
optcell 2
dilatmx 1.3

#Common Data Definition of the unit cell
acell       7.3730000000       7.3730000000       7.8522450000
rprim     1.000000000000     0.000000000000     0.000000000000
          0.000000000000     1.000000000000     0.000000000000
          0.000000000000     0.000000000000     1.000000000000
ntypat    3 
znucl 82 8 22 
natom    5 
typat 1 3 2 2 2 
xcart 
    0.000000000000     0.000000000000     0.454644985500 
    3.686500000000     3.686500000000     4.136562666000 
    3.686500000000     3.686500000000    -0.138984736500 
    3.686500000000     0.000000000000     3.663072292500 
    0.000000000000     3.686500000000     3.663072292500 
    
iscf 5
ixc 1 

kptopt 1
ngkpt 6 6 6 
ecut 60
ecutsm 0.5 
tolmxf 5.0d-5
toldff 5.0d-6
ntime 50