[Wannier] Restart in library mode with VASP

Giovanni Pizzi giovanni.pizzi at epfl.ch
Tue Jun 14 18:36:38 CEST 2016

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…


Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL

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,

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