update PW_DIAG_NMAX for nscf

Author: YuLiu98

source/module_esolver/esolver_ks_pw.cpp

@@ -353,7 +353,10 @@ void ESolver_KS_PW<T, Device>::hamilt2density_single(const int istep, const int
 
     hsolver::DiagoIterAssist<T, Device>::SCF_ITER = iter;
     hsolver::DiagoIterAssist<T, Device>::PW_DIAG_THR = ethr;
-    hsolver::DiagoIterAssist<T, Device>::PW_DIAG_NMAX = PARAM.inp.pw_diag_nmax;
+    if (PARAM.inp.calculation != "nscf")
+    {
+        hsolver::DiagoIterAssist<T, Device>::PW_DIAG_NMAX = PARAM.inp.pw_diag_nmax;
+    }
     bool skip_charge = PARAM.inp.calculation == "nscf" ? true : false;
 
     hsolver::HSolverPW<T, Device> hsolver_pw_obj(this->pw_wfc,