Commit c1261b79 by Francois Gygi

Fix units of stress_tol test in BOSampleStepper

parent 211d894b
......@@ -178,6 +178,8 @@ void BOSampleStepper::step(int niter)
const bool compute_mlwfc = s_.ctrl.wf_diag == "MLWFC";
enum ortho_type { GRAM, LOWDIN, ORTHO_ALIGN, RICCATI };
const double gpa = 29421.5;
AtomSet& atoms = s_.atoms;
Wavefunction& wf = s_.wf;
const int nspin = wf.nspin();
......@@ -396,8 +398,9 @@ void BOSampleStepper::step(int niter)
if ( stress_tol > 0.0 )
{
compute_sigma();
for ( int i = 0; i < sigma.size(); i++ )
maxstress = max(maxstress, fabs(sigma[i]));
maxstress = max(maxstress, gpa*fabs(sigma[i]));
}
if ( onpe0 )
......
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