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Fix: Add a threshold to avoid E_gap(k)=0 for insulators #6802

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Merged
mohanchen merged 1 commit into from
Dec 23, 2025
Merged

Fix: Add a threshold to avoid E_gap(k)=0 for insulators #6802

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14 changes: 8 additions & 6 deletions source/source_estate/elecstate_energy.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -22,15 +22,16 @@ void ElecState::cal_bandgap()
int nks = this->klist->get_nks();
double vbm = -std::numeric_limits<double>::infinity(); // Valence Band Maximum
double cbm = std::numeric_limits<double>::infinity(); // Conduction Band Minimum
const double threshold = 1.0e-5; // threshold to avoid E_gap(k) = 0
for (int ib = 0; ib < nbands; ib++)
{
for (int ik = 0; ik < nks; ik++)
{
if (this->ekb(ik, ib) <= this->eferm.ef && this->ekb(ik, ib) > vbm)
if (this->ekb(ik, ib) <= this->eferm.ef + threshold && this->ekb(ik, ib) > vbm)
{
vbm = this->ekb(ik, ib);
}
if (this->ekb(ik, ib) >= this->eferm.ef && this->ekb(ik, ib) < cbm)
if (this->ekb(ik, ib) > this->eferm.ef + threshold && this->ekb(ik, ib) < cbm)
{
cbm = this->ekb(ik, ib);
}
Expand Down Expand Up @@ -62,28 +63,29 @@ void ElecState::cal_bandgap_updw()
double cbm_up = std::numeric_limits<double>::infinity();
double vbm_dw = -std::numeric_limits<double>::infinity();
double cbm_dw = std::numeric_limits<double>::infinity();
const double threshold = 1.0e-5;
for (int ib = 0; ib < nbands; ib++)
{
for (int ik = 0; ik < nks; ik++)
{
if (this->klist->isk[ik] == 0)
{
if (this->ekb(ik, ib) <= this->eferm.ef_up && this->ekb(ik, ib) > vbm_up)
if (this->ekb(ik, ib) <= this->eferm.ef_up + threshold && this->ekb(ik, ib) > vbm_up)
{
vbm_up = this->ekb(ik, ib);
}
if (this->ekb(ik, ib) >= this->eferm.ef_up && this->ekb(ik, ib) < cbm_up)
if (this->ekb(ik, ib) > this->eferm.ef_up + threshold && this->ekb(ik, ib) < cbm_up)
{
cbm_up = this->ekb(ik, ib);
}
}
if (this->klist->isk[ik] == 1)
{
if (this->ekb(ik, ib) <= this->eferm.ef_dw && this->ekb(ik, ib) > vbm_dw)
if (this->ekb(ik, ib) <= this->eferm.ef_dw + threshold && this->ekb(ik, ib) > vbm_dw)
{
vbm_dw = this->ekb(ik, ib);
}
if (this->ekb(ik, ib) >= this->eferm.ef_dw && this->ekb(ik, ib) < cbm_dw)
if (this->ekb(ik, ib) > this->eferm.ef_dw + threshold && this->ekb(ik, ib) < cbm_dw)
{
cbm_dw = this->ekb(ik, ib);
}
Expand Down
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