test: correct the inputs in /examples (#4717)

examples/bsse/water/run.sh

@@ -35,7 +35,7 @@ echo "E_H1: $E_H1" >> result.out
 echo "E_H2: $E_H2" >> result.out
 result_ref=$(cat result.ref | head -1)
 difference=$(echo "scale=12; $result - $result_ref" | bc -l)
-difference=$(awk -v a=$difference 'BEGIN{if(a<0) print -1*a; else print a}')
+abs_difference=$(echo "scale=12; if ($difference < 0) $difference * -1 else $difference" | bc)
 
 if [[ ! -f H2O_scf.output ]] || 
    [[ ! -f O_scf.output ]] ||
@@ -49,7 +49,7 @@ if [[ ! -f H2O_scf.output ]] ||
    [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_O.log)" == " Total  Time  :"* ) ]] ||
    [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H1.log)" == " Total  Time  :"* ) ]] ||
    [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H2.log)" == " Total  Time  :"* ) ]] ||
-   [[ $difference > 0.000001 ]] 
+   [ $(echo "$abs_difference < 0.00001" | bc) -ne 1 ]
 then
 	echo "job is failed!"
 	exit 1

examples/dft_plus_u/NiO/INPUT

@@ -10,17 +10,9 @@ calculation    scf
 ecutwfc    100
 scf_thr    1.0e-6
 scf_nmax    200
-out_chg    1
-
-#init_chg    file
-#out_dos    1
-#dos_sigma    0.07
-#out_band    1
 
 smearing_method    gaussian
 smearing_sigma    0.05
-
-
 mixing_type    broyden
 mixing_beta    0.4
 #mixing_gg0    1.5

examples/relax/pw_al/INPUT

@@ -19,7 +19,6 @@ mixing_beta         0.7
 scf_thr             1e-08
 cal_force           1
 cal_stress          1
-out_stru            1
 kspacing            0.12
 chg_extrap          second-order #atomic; first-order; second-order; dm:coefficients of SIA
 pseudo_dir	    ../../../tests/PP_ORB