Fix : occupied band should be number of electrons instead of half

Author: dyzheng

source/src_pw/charge.cpp

@@ -1220,6 +1220,7 @@ void Charge::cal_nelec(void)
 	// calculate number of bands (setup.f90)
 	//=======================================
 	double occupied_bands = static_cast<double>(nelec/ModuleBase::DEGSPIN);	
+	if(GlobalV::LSPINORB==1) occupied_bands = static_cast<double>(nelec);
 
 	if( (occupied_bands - std::floor(occupied_bands)) > 0.0 )
 	{