Convergence criterion
Posted: Thu Jun 25, 2015 10:31 am
Hi.
I am trying to find the lattice parameter of ZrO2. When I use toldfe=10^-12 i have no problem, but when I use toldff=5*10^-6 or tolrff=0.2 I get this error all the time, does not matter what my value for acell is:
"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."
this is my input file:
Could you please tell me what I am doing wrong?
Thanks,
Amir
I am trying to find the lattice parameter of ZrO2. When I use toldfe=10^-12 i have no problem, but when I use toldff=5*10^-6 or tolrff=0.2 I get this error all the time, does not matter what my value for acell is:
"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."
this is my input file:
Code: Select all
ecut 40
!ecut+ 2
pawecutdg 84
!pawecutdg+ 2
ecutsm 0.5
dilatmx 1.05
acell 3*5.28 angstrom
rprim
.5 .5 0
0 .5 .5
.5 0 .5
optcell 1
ionmov 2
ntime 40
nstep 40
!toldff 1.0d-6
tolrff 0.02
#Definition of the k-point grids
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
diemac 4
chkprim 0
ntypat 2
znucl 40 8
natom 3
typat 1 2*2
xred
0 0 0
1/4 1/4 1/4
3/4 3/4 3/4
Could you please tell me what I am doing wrong?
Thanks,
Amir
