&control
    calculation = 'scf'
    title = 'ipa_1_opt)'
    restart_mode='from_scratch',
    pseudo_dir = '../../pseudo',
    outdir='./out',
    prefix='ipa_1_opt'
    etot_conv_thr=1d-6
    nstep=50
    wf_collect=.TRUE.
/
 &system
    ibrav = 8,
    celldm(1) = 14.103787, celldm(2) = 2.95409,  celldm(3) = 2.628011,
    nat = 13,
    ntyp = 3,
    ecutwfc = 60,
    occupations='fixed',
    smearing='gaussian',
    nosym=.TRUE.
/
 &electrons
    diagonalization='david'
    conv_thr =  1.0d-6,
    mixing_mode='plain',
    mixing_beta = 0.30,
/
&ions
/ 
ATOMIC_SPECIES
N 7.0 N.pbe-van_ak.UPF
C 6.0 C.pbe-van_ak.UPF
H 1.0 H.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
N       -0.524224492  -0.168635717  -0.148681220
C        0.425191429  -0.229818723  -0.125071345
C        0.419368632  -0.229371402  -0.047164994
C       -0.438969855  -0.275789912  -0.151866182
H        0.381444565  -0.137852698  -0.133098399
H        0.478553605  -0.166657810  -0.200871296
H        0.290082488  -0.243264988  -0.143751916
H        0.377250601  -0.273725389  -0.027128960
H        0.323281116  -0.195286277  -0.028444358
H        0.552142342  -0.218232141  -0.026068244
H       -0.470978273  -0.321958979  -0.134849416
H        0.564650770  -0.275970368  -0.207797338
H       -0.304392925  -0.263925598  -0.133506331
K_POINTS
 21
1.0 0. 0. 1
0.8 0. 0. 1
0.6 0. 0. 1
0.4 0. 0. 1
0.2 0. 0. 1
0. 0. 0. 1
0. 0.2 0. 1
0. 0.4 0. 1
0. 0.6 0. 1
0. 0.8 0. 1
0. 1. 0. 1
0. 1. 0.2 1
0. 1. 0.4 1
0. 1. 0.6 1
0. 1. 0.8 1
0. 1. 1. 1
0.2 1. 1. 1
0.4 1. 1. 1
0.6 1. 1. 1
0.8 1. 1. 1
1. 1. 1. 1
