Commit 2e1377ec by Francois Gygi

changed convergence criterion of nscf loop

git-svn-id: http://qboxcode.org/svn/qb/trunk@1260 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 91379722
......@@ -907,7 +907,7 @@ void BOSampleStepper::step(int niter)
{
#if 1
double delta_etotal_int = fabs(etotal_int - etotal_int_m);
nscf_converged |= (delta_etotal_int < 0.2 * delta_ehart);
nscf_converged |= (delta_etotal_int < 0.1 * delta_ehart);
if ( onpe0 )
{
cout << " BOSampleStepper::step: delta_e_int: "
......
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