
 &CONTROL 
              calculation = 'scf',
                  tstress = .true.,
                  tprnfor = .true.,
             restart_mode = 'from_scratch',
                   outdir = './',
               pseudo_dir = '/home/corp/liwen.fang/software/qe/paw',
                   prefix = 'st',
                  disk_io = 'none',
            etot_conv_thr = 0.00010000,
            forc_conv_thr = 0.00100000,
                    nstep = 200,
 /                                       
 &SYSTEM  
                    ibrav = 0,
                      nat = 72,
                     ntyp = 4,
               tot_charge = 0.00000000,
                  ecutwfc = 60,
                  ecutrho = 600,
              occupations = 'smearing',
                  degauss = 0.01000000,
                 smearing = 'gaussian',
                    nspin = 1,
          assume_isolated = 'none',
                input_dft = 'pbe',
starting_magnetization(1) = 0.20000000,
starting_magnetization(2) = 0.20000000,
starting_magnetization(3) = 0.20000000,
starting_magnetization(4) = 0.20000000,
nbnd =199,
  /                                       
 &ELECTRONS 
         electron_maxstep = 200,
                 conv_thr = 0.0000000100,
              mixing_beta = 0.70000000,
              mixing_mode = 'local-TF',
          diagonalization = 'ppcg',
  /                                       
 &IONS  
             ion_dynamics = 'bfgs',
/
 &CELL
            cell_dynamics = 'bfgs',
              cell_dofree = 'all',
                    press = 0.00000000,
 /                                       
ATOMIC_SPECIES
O      15.9994    O.pbe-n-kjpaw_psl.1.0.0.UPF
H      1.00794    H.pbe-kjpaw_psl.1.0.0.UPF
C      12.0107    C.pbe-n-kjpaw_psl.1.0.0.UPF
N      14.0067    N.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
  7.96880000     0.00000000     0.00000000
  0.00000000     7.82400000     0.00000000
 -1.05873327     0.00000000    12.21530422
ATOMIC_POSITIONS crystal 
     C    0.13736972     0.46722458     0.38443729   1  1  1
     N    0.20244039     0.31752103     0.32198226   1  1  1
     N    0.29362325     0.55928339     0.41167388   1  1  1
     H    0.08202762     0.42863096     0.46232702   1  1  1
     C    0.38339206     0.55981026     0.31270498   1  1  1
     H    0.51189243     0.55507426     0.34255301   1  1  1
     N    0.35284986     0.70176812     0.23904875   1  1  1
     C   -0.00170808     0.57676944     0.30700616   1  1  1
     N   -0.03738076     0.51121320     0.19509481   1  1  1
     N    0.06881859     0.74719462     0.28238945   1  1  1
     C    0.17893319     0.72178601     0.19370090   1  1  1
     H    0.17324555     0.82790076     0.14061943   1  1  1
     H   -0.12148821     0.58857022     0.34781269   1  1  1
     C    0.10818311     0.55137925     0.13437707   1  1  1
     H    0.06637380     0.57991565     0.05136663   1  1  1
     C    0.32589474     0.38919598     0.25099407   1  1  1
     N    0.23537352     0.42022091     0.14234147   1  1  1
     H    0.43373232     0.30718560     0.24363040   1  1  1
     N    0.29918255     0.70230480     0.47816794   1  1  1
     O    0.43389958     0.77841303     0.48332609   1  1  1
     O    0.17927396     0.73285089     0.53071612   1  1  1
     N    0.48201878     0.73369027     0.16558102   1  1  1
     O    0.62357623     0.68018884     0.19573220   1  1  1
     O    0.44455469     0.80932399     0.07506612   1  1  1
     N   -0.04242974     0.88520248     0.27937532   1  1  1
     O   -0.15208172     0.88052035     0.34605724   1  1  1
     O   -0.00377943     1.01041442     0.22707824   1  1  1
     N   -0.13903597     0.36414331     0.17309997   1  1  1
     O   -0.24553412     0.33226569     0.23874085   1  1  1
     O   -0.13637515     0.30399969     0.08444366   1  1  1
     N    0.23185676     0.29373325     0.06321047   1  1  1
     O    0.16675342     0.33394184    -0.02941709   1  1  1
     O    0.29194446     0.14935904     0.08830686   1  1  1
     N    0.25357277     0.16896321     0.38118263   1  1  1
     O    0.18439486     0.13902818     0.46389325   1  1  1
     O    0.35262114     0.07145014     0.34014560   1  1  1
     C    0.86263028    -0.03277542     0.61556271   1  1  1
     N    0.79755961    -0.18247897     0.67801774   1  1  1
     N    0.70637675     0.05928339     0.58832612   1  1  1
     H    0.91797238    -0.07136904     0.53767298   1  1  1
     C    0.61660794     0.05981026     0.68729502   1  1  1
     H    0.48810757     0.05507426     0.65744699   1  1  1
     N    0.64715014     0.20176812     0.76095125   1  1  1
     C    1.00170808     0.07676944     0.69299384   1  1  1
     N    1.03738076     0.01121320     0.80490519   1  1  1
     N    0.93118141     0.24719462     0.71761055   1  1  1
     C    0.82106681     0.22178601     0.80629910   1  1  1
     H    0.82675445     0.32790076     0.85938057   1  1  1
     H    1.12148821     0.08857022     0.65218731   1  1  1
     C    0.89181689     0.05137925     0.86562293   1  1  1
     H    0.93362620     0.07991565     0.94863337   1  1  1
     C    0.67410526    -0.11080402     0.74900593   1  1  1
     N    0.76462648    -0.07977909     0.85765853   1  1  1
     H    0.56626768    -0.19281440     0.75636960   1  1  1
     N    0.70081745     0.20230480     0.52183206   1  1  1
     O    0.56610042     0.27841303     0.51667391   1  1  1
     O    0.82072604     0.23285089     0.46928388   1  1  1
     N    0.51798122     0.23369027     0.83441898   1  1  1
     O    0.37642377     0.18018884     0.80426780   1  1  1
     O    0.55544531     0.30932399     0.92493388   1  1  1
     N    1.04242974     0.38520248     0.72062468   1  1  1
     O    1.15208172     0.38052035     0.65394276   1  1  1
     O    1.00377943     0.51041442     0.77292176   1  1  1
     N    1.13903597    -0.13585669     0.82690003   1  1  1
     O    1.24553412    -0.16773431     0.76125915   1  1  1
     O    1.13637515    -0.19600031     0.91555634   1  1  1
     N    0.76814324    -0.20626675     0.93678953   1  1  1
     O    0.83324658    -0.16605816     1.02941709   1  1  1
     O    0.70805554    -0.35064096     0.91169314   1  1  1
     N    0.74642723    -0.33103679     0.61881737   1  1  1
     O    0.81560514    -0.36097182     0.53610675   1  1  1
     O    0.64737886    -0.42854986     0.65985440   1  1  1
K_POINTS crystal
2
  0.2500000    0.2500000    0.2500000  4
  0.7500000    0.2500000    0.2500000  4 

