[Wannier] Restart in library mode with VASP

[Giovanni Pizzi]

Dear Conn,
by looking into the source code, it seems to me that the restarting functionality is not implemented when the code is run in library mode…

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 14 Jun 2016, at 16:22, Conn ORourke <conn.orourke at yahoo.co.uk<mailto:conn.orourke at yahoo.co.uk>> wrote:

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


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