&control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='Alxz',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '.',
    outdir='tmp_Alxz'
    wf_collect=.true.
 /
 &system
    ibrav=0,  nat= 18, ntyp= 4, celldm(1)=15.31000000
    ecutwfc =60.0, ecutrho=500.0,
    occupations='smearing', smearing='fd', degauss=0.01
 /
 &electrons
    mixing_mode='local-TF'
    mixing_beta = 0.1
    conv_thr =  1.0d-5
    electron_maxstep=500
 /
 &ions
 /
 &cell
 cell_factor=2.0D0
 /

CELL_PARAMETERS (alat=  7.65500000)
   0.000000000   2.025000000   2.025000000
   2.025000000   10.000000000   2.025000000
   2.025000000   2.025000000   0.000000000

ATOMIC_SPECIES
 Al 26.98     Al.pw91-n-van.UPF
 C  12.011   C.pw91-van_ak.UPF
 H  1.0079   H.pw91-van_ak.UPF
 N  14.007   N.pw91-van_ak.UPF
 
 
K_POINTS {automatic}
12 12 12 0 0 0 

ATOMIC_POSITIONS (angstrom)
Al    0.0000000000    0.0000000000    0.0000000000
Al    8.2029711180    8.2029711180    0.0000000000
Al    0.0000000000    8.2029711180    8.2029711180
Al    8.2029711180   16.4059422360    8.2029711180
 H    7.8071078940    2.1399903780    -7.9045464390
 N    8.5916426700    2.6569123010    -7.5252417510 
 N    9.8535625780    2.1445329450    -7.6604222510 
 N   10.6929692040    2.9672928190    -7.1135531340 
 C    8.6174491360    3.8510678190    -6.8696367100 
 C    9.9917661950    4.0434492610    -6.6059809490 
 C   10.4363948030    5.1857054100    -5.9296162270 
 H   11.4956736320    5.3314102070    -5.7274810200 
 C    9.4787295010    6.1055142780    -5.5348490390 
 H    9.7843744360    7.0068261660    -5.0049406090 
 C    8.1063392920    5.9019415190    -5.8028128100 
 H    7.3887802230    6.6520173820    -5.4716766790 
 C    7.6469787260    4.7769914730    -6.4730087390 
 H    6.5881953790    4.6267113550    -6.6771116710 


 

