The ABINIT Users Mailing List ( CLOSED )

[joydeep@jncasr.ac.in]

Dear ABINITians,

We are trying to do a self-consistent(iscf 5) calculation 
for a slab of
acell 16.82045893906953590197  5.1502616       68.0301675998
containing Ti Mo Al Au  layers (total of 23 atoms) occupying 
roughly bottom 1/3 in the z direction of the unit cell. 
.
First we tried with ecut  40,tsmear 0.0015, ixc 11 (as we are using
gga pspots), diemac 10000.0, diemix    0.4.
But this  result in a very slow convergence and prolonged fluctuation
of energy within a small region.

As a way out we thought of doing a low ecut (10 or 5) calculation 
with a smaller unit cell (reducing z to 48 bohr) and
then use the _WFK file as an input to a next calculation
with ecut 40 and the original acell. 
The low ecut calculations do converge.
But it seems  it is not possible to use this WFK file (using getwfk -1
or irdwfk 1) for the second calculation because of the change in ecut.

Is there any special option to facilitate this ecut switching ?

We would greatly appreciate any suggestions that might help.

Thanks in advance.
Joydeep