! Generated by using cif2qe Version  - Date: Sun Jan 18 14:47:29 IST 2015
!   _symmetry_space_group_name_H-M = 
!   _symmetry_Int_Tables_number = 
!   _symmetry_cell_setting = 'P1'
! a=10.4  b=6.717  c=5.962  alpha=80.37  beta=118.08  gamma=114.8
! Found by cif2qe: lattice = triclinic    Space group =    ibrav = 14
!
!
! Symmetry found:
&CONTROL
                       title = 'ja037055wsi20030711_112804'
                 calculation = 'relax'
                restart_mode = 'from_scratch'
                      outdir = './1'
                  pseudo_dir = '../PP/atompaw'
                      prefix = 'ja037055wsi20030711_112804'
                     disk_io = 'none'
                   verbosity = 'default'
               etot_conv_thr = 0.0001
               forc_conv_thr = 0.001
                       nstep = 400
                     tstress = .true.
                     tprnfor = .true.
 /
 &SYSTEM
                       ibrav = 14
                   celldm(1) =  19.653151695476645
                   celldm(2) =   0.645865384615385, celldm(3) =   0.573269230769231
                   celldm(4) =   0.167284990149969
                   celldm(5) =  -0.470703932165333
                   celldm(6) =  -0.419452082446177
                         nat = 0
                        ntyp = 0
                     ecutwfc = 50
                     ecutrho = 400
                      london = .true.
                   london_s6 = 0.75
 /
 &ELECTRONS
            electron_maxstep = 200
                    conv_thr = 1.0D-7
              diago_thr_init = 1e-4
                 startingpot = 'atomic'
                 startingwfc = 'atomic'
                 mixing_mode = 'plain'
                 mixing_beta = 0.5
                 mixing_ndim = 8
             diagonalization = 'david'
 /
&IONS
                ion_dynamics = 'bfgs'
 /

ATOMIC_SPECIES

ATOMIC_POSITIONS crystal

K_POINTS automatic
1  2  2   0 0 0



