<PW_QS>
1                       // if or not calculate the spillage. 1/0
0                       // restart or not. 1/0
1                       // if or not output the file. 1/0
5          // number of structures.
../N-6-1.0.20.dat
../N-6-1.1.20.dat
../N-6-1.5.20.dat
../N-6-2.0.20.dat
../N-6-3.0.20.dat
</PW_QS>

<PARALLEL>
1            //number of k points
1			// number of pools
</PARALLEL>

<BLOCK_NE>
100
</BLOCK_NE>

<SCHEME_VALUE>
2
<SCHEME_VALUE>

<METROPOLIS>
1.0e-4              // Start temparature for spillage
0.8                 // Cooling rate
20                   // Number of temperatures(spillage)
500                // Number of steps per temparature

1.0e-2              // start temperature for kinetic energy
0.8                 // Cooling rate
15                  // Number of temperatures(kinetical)
500                // Number of steps per temparature

0.01        // Delta kappa
50                  // Selectly output information

100                 // Acceptance_steps
0.4                 // Acceptance_high
0.2                 // Acceptance_low

100                   // Max kinetic energy(Rydberg).
0.01                // 'dr' for kinetic minimized.
1                   // 1: Kin 2: Ecut
</METROPOLIS>


<BANDS>
1                   // to control the number of bands.(Yes1/No0)
1                   // int, the start band index(>0).
5          // int, the ed band index(<provied bands).
</BANDS>
<OPTIMIZE>
2                 // Number of levels.
label / na / skip / lmax / each L /
07 2 new          1              1          1 
07 2 new          2              1          1          1 
</OPTIMIZE>
<PLOT>
0.01    //dr(a.u.) of uniform mesh. Attention!!dr will affect kinetic energy minmized largely.
-6      //xmin
1       //zed, chosen as valence charge.
0.01    //dx
6.0     //xmax
</PLOT>

<CAL_C4>
0
2
./FILE/Si-S.ORBITAL
0
./FILE/Si-P.ORBITAL
1
</CAL_C4>

<TEST>
0                       // 'yes' to do this.
14.0                    // rcut, only useful for test program
0.01                    // dr, for simpson integral
2                       // test eigenvalue index
2                       // lmax
</TEST>

