[Wannier] Restart in library mode with VASP
Conn ORourke
conn.orourke at yahoo.co.uk
Tue Jun 14 16:22:56 CEST 2016
Hi All,
I am attempting to restart wannier90 run, in library mode using vasp, but it doesn't seem to work.
>From the manual I gather that
restart = default
should be the setting to get the wannierisation procedure to restart using the wannier90.chk file, but it seems to start from the beginning of the run.
I have a wannier90.win file with:
num_wann = 1632 ! set to NBANDS by VASP
exclude_bands : 1633-1984
write_xyz = T Write *.xyz file
num_dump_cycles = 200
num_iter = 100000
gamma_only = T
restart = default
conv_tol = 1E-04
conv_window = 2
use_bloch_phases = T
begin unit_cell_cart
15.8580660 -0.0483570 -0.0387720
-0.0485530 15.8487510 -0.0334480
-0.0388890 -0.0344920 15.9051820
end unit_cell_cart
...
And the .chk file has been written out from a previous run.
Is this something to do with the code being used in library mode from VASP, and if so how to I force the restart procedure to work correctly?
Many thanks,
Conn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20160614/36532aa7/attachment.html>
More information about the Wannier
mailing list