ABINIT Discussion Forums

Dear All,

I am trying to optimize the unit cell of the attached compound but after some steps it stop and say :

chkdilatmx.F90:115:ERROR
The new primitive vectors rprimd (an evolving quantity)
are too large with respect to the old rprimd and the accompanying dilatmx :
this large change of unit cell parameters is not allowed by the present value of dilatmx.
You need at least dilatmx= 6.273783E+00
Action : increase the input variable dilatmx.
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Scale of Primitive Cell (acell) [bohr]
6.87606494930759E+01 6.87606494930759E+01 6.87606494930759E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.43803247465380E+01 3.43803247465380E+01
3.43803247465380E+01 0.00000000000000E+00 3.43803247465380E+01
3.43803247465380E+01 3.43803247465380E+01 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 8.12755504378054E+04
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.86211215353453E+01 4.86211215353453E+01 4.86211215353453E+01

so any one can help me?
the attached is my input file..


Best regards

Hi!

Please, see the previous post in this forum section.

Also, does your SCF converge nicely?

Igor

Dear Igor,


I have the same problem with rprimd being too large and that I get my calculations to crash with
this error and that I need to increase dilatmx, I am dealing with GaAs wurzite structure full geometry optimization.
I checked that my structure was correct by visualizing it.
it might seem silly but I sometimes change the initial cell size a bit, sometimes this rescues me.
my SCF calculations converges without any prob, but the geometry optimization does not converge...
Please help me.

Hi!

Please, see the old post first

http://forum.abinit.org/viewtopic.php?f=8&t=2185

Best regards,

Igor