 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/data/hasegawa/Projects/Pseudo'
                      prefix = 'p3' ,
                       nstep = 399 ,
                     tprnfor = .TRUE.,
		        lfcp = .TRUE.,

 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 14.3006971,
                   celldm(3) = 4.1,
                         nat = 69,
                        ntyp = 4,
                     ecutwfc = 49 ,
                     ecutrho = 411 ,
		        nbnd = 528,
                 occupations = 'smearing' ,
                     degauss = 0.12D0 ,
                    smearing = 'methfessel-paxton' ,
		    vdw_corr = 'DFT-D3',
		    assume_isolated ='esm',
		    esm_bc='bc3',
 /
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
 &FCP
  fcp_mu = -5.9046,
  fcp_dynamics = 'bfgs',
  fcp_conv_thr = 1.d-2,
  freeze_all_atoms = .FALSE.,
 /
ATOMIC_SPECIES
    H   1.0079  H.pbe-kjpaw_psl.1.0.0.UPF 
    O   15.9990  O.pbe-n-kjpaw_psl.1.0.0.UPF 
    C   12.0100  C.pbe-n-kjpaw_psl.1.0.0.UPF 
   Cu   63.5460  Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H             4.5863423310        2.6042667699      6.756054467
O             3.9863423310        2.1042667699      6.756054467
H             3.0063423310        2.1042667699      6.756054467
H             3.9863423310        2.1042667699      5.356054467
O             3.9863423310        2.1042667699      4.386054467
H             3.0163423310        2.1042667699      4.386054467
H            -0.6163074764       -1.3008448393      4.340133438
O            -1.1627608680       -0.5752166380      4.718822028
H            -0.8996479472        0.2767625114      4.277383436
H             0.8459721715        5.7908387093      4.595312684
O            -0.1258159082        5.7310015421      4.781299434
H            -0.5483475050        5.5461093619      3.917135423
H             0.0798009637        5.0916869462      7.696658517
O            -0.3223990007        4.4304892012      7.107447634
H            -0.3156729804        4.8649339851      6.200839324
H             0.5419466873        3.0886138228      7.091292546
O             1.1770584694        2.2895585572      6.994678224
H             1.1632297942        2.0916327843      6.00352234
H            -0.0398772345       -0.1069850986      7.665042225
O            -0.7244953612       -0.7387461997      7.380714117
H            -0.8689581009       -0.5559922485      6.408404957
O            -0.5771342410        1.8692988746      3.605084938
C             0.6958812455        2.0638938623      3.436161287
O             1.5163423310        2.1042667699      4.386054467
Cu            0.0219761683       -0.0325997720      1.456308378
Cu           -2.5124390392        4.3738847631      1.498101219
Cu            5.0364525066       -0.0189060983      1.480509478
Cu            2.5365565031        4.3794103498      1.4792841
Cu           -1.2934833645        2.1687282804      1.594449145
Cu            3.7931227711        2.1762654123      1.464927467
Cu            1.2928620230        2.1951758768      1.563475736
Cu            2.5338183249       -0.0084044786      1.495461376
Cu            0.0093862519        4.3810576015      1.486657946
Cu           -0.0009323660        2.9001026992      -0.554287792
Cu            5.0675606971        2.9027633419      -0.553517852
Cu            1.2679190957        0.7400095119      -0.578952783
Cu           -1.2535874297        5.0914069648      -0.580108497
Cu            6.3148418472        0.7375743000      -0.563297051
Cu            3.7895685800        5.0938424949      -0.591264337
Cu            3.7840063901        0.7274402581      -0.586319729
Cu            1.2654721039        5.0896927385      -0.590132642
Cu            2.5156389851        2.9070144528      -0.580072882
Cu            2.5225000000        1.4564000000      -2.636954467 0 0 0
Cu           -0.0000370000        5.8255000000      -2.636954467 0 0 0
Cu            1.2612000000        3.6410000000      -2.636954467 0 0 0
Cu           -1.2613000000        3.6410000000      -2.636954467 0 0 0
Cu            3.7838000000        3.6410000000      -2.636954467 0 0 0
Cu           -0.0000000000        1.4564000000      -2.636954467 0 0 0
Cu           -2.5225000000        5.8255000000      -2.636954467 0 0 0
Cu            5.0451000000        1.4564000000      -2.636954467 0 0 0
Cu            2.5225000000        5.8255000000      -2.636954467 0 0 0
Cu            0.0000000000        0.0000000000      -4.696454467 0 0 0
Cu           -2.5225000000        4.3692000000      -4.696454467 0 0 0
Cu            5.0451000000        0.0000000000      -4.696454467 0 0 0
Cu            2.5225000000        4.3692000000      -4.696454467 0 0 0
Cu           -1.2613000000        2.1846000000      -4.696454467 0 0 0
Cu            3.7838000000        2.1846000000      -4.696454467 0 0 0
Cu            1.2613000000        2.1846000000      -4.696454467 0 0 0
Cu            2.5225000000        0.0000000000      -4.696454467 0 0 0
Cu           -0.0000370000        4.3692000000      -4.696454467 0 0 0
Cu            0.0000000000        2.9127000000      -6.756054467 0 0 0
Cu            5.0451000000        2.9127000000      -6.756054467 0 0 0
Cu            1.2613000000        0.7281900000      -6.756054467 0 0 0
Cu           -1.2613000000        5.0974000000      -6.756054467 0 0 0
Cu            6.3063000000        0.7281900000      -6.756054467 0 0 0
Cu            3.7838000000        5.0974000000      -6.756054467 0 0 0
Cu            3.7838000000        0.7281900000      -6.756054467 0 0 0
Cu            1.2613000000        5.0974000000      -6.756054467 0 0 0
Cu            2.5226000000        2.9127000000      -6.756054467 0 0 0

K_POINTS automatic 
  4 4 1   0 0 0 
