fix(symmetry): do symmetry analysis of real_brav before transfering c…

…oordinate to original lattice system (#1435)

source/module_symmetry/symmetry.cpp

@@ -121,6 +121,20 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_runnin
   //      std::cout << "a1 = " << a2.x << " " << a2.y << " " << a2.z <<std::endl;
   //      std::cout << "a1 = " << a3.x << " " << a3.y << " " << a3.z <<std::endl;
 
+	//Symm_Other::print1(ibrav, cel_const, ofs_running);
+        Symm_Other::print1(real_brav, cel_const, ofs_running);
+	this->change_lattice();
+    //this->pricell();         // pengfei Li 2018-05-14 
+         //for( iat =0 ; iat < ucell.nat ; iat++)   
+//         std::cout << " newpos_now = " << newpos[3*iat] << " " << newpos[3*iat+1] << " " << newpos[3*iat+2] << std::endl;
+	test_brav = true; // output the real ibrav and point group
+	ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",real_brav);
+	this->setgroup(this->symop, this->nop, this->real_brav);
+	this->getgroup(this->nrot, this->nrotk, ofs_running);
+	this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
+	ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
+    ofs_running<<"Warning : If the optimal symmetric configuration is not the input configuration, "<<'\n';
+    ofs_running<<"you have to manually change configurations, ABACUS would only calculate the input structure."<<'\n';
 
 	// the atom position coordinates are changed to 
 	// crystal coordinates of a1,a2,a3
@@ -156,22 +170,6 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_runnin
 		}
 	}
 
-
-	//Symm_Other::print1(ibrav, cel_const, ofs_running);
-        Symm_Other::print1(real_brav, cel_const, ofs_running);
-	this->change_lattice();
-    //this->pricell();         // pengfei Li 2018-05-14 
-         //for( iat =0 ; iat < ucell.nat ; iat++)   
-//         std::cout << " newpos_now = " << newpos[3*iat] << " " << newpos[3*iat+1] << " " << newpos[3*iat+2] << std::endl;
-	test_brav = true; // output the real ibrav and point group
-	ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",real_brav);
-	this->setgroup(this->symop, this->nop, this->real_brav);
-	this->getgroup(this->nrot, this->nrotk, ofs_running);
-	this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
-	ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
-    ofs_running<<"Warning : If the optimal symmetric configuration is not the input configuration, "<<'\n';
-    ofs_running<<"you have to manually change configurations, ABACUS would only calculate the input structure."<<'\n';
-
 	test_brav = false;  // use the input ibrav to calculate
 	//ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",ibrav);
 	this->setgroup(this->symop, this->nop, this->ibrav);