Skip to content

Commit 7c36c49

Browse files
authored
Fixed the bug of wannier90 interface (#5719)
* Update Wannier90 interface document. * Fixed the bug of wannier90 interface The class “toWannier90_LCAO_IN_PW“ has not initialized tpiba and omega.
1 parent ea3a0dd commit 7c36c49

File tree

1 file changed

+1
-1
lines changed

1 file changed

+1
-1
lines changed

source/module_esolver/esolver_ks_lcao.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1224,7 +1224,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
12241224
PARAM.inp.out_wannier_wvfn_formatted,
12251225
PARAM.inp.nnkpfile,
12261226
PARAM.inp.wannier_spin);
1227-
1227+
myWannier.set_tpiba_omega(ucell.tpiba, ucell.omega);
12281228
myWannier.calculate(ucell,
12291229
this->pelec->ekb,
12301230
this->pw_wfc,

0 commit comments

Comments
 (0)