&control
    calculation = 'nscf'
    restart_mode='from_scratch',
    prefix='Al',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '.',
    outdir='tmp_Alconf4'
    wf_collect=.true.
    nstep=500
    
 /
 &system
    ibrav=0,  nat= 86, ntyp= 4, celldm(1)=7.655
    ecutwfc =40.0, ecutrho=400.0,
    occupations='smearing', smearing='fd', degauss=0.01
    london=.true.
 /
 &electrons
    mixing_mode='local-TF'
    mixing_beta = 0.1
    conv_thr =  1.0d-8
    electron_maxstep=500
    
 /
 &ions
 /
 &cell
 cell_factor=2.0D0
 /

CELL_PARAMETERS 
3 0 0
0 3 0
0 0 5.4


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}
 6 6 1 0 0 0 

ATOMIC_POSITIONS (angstrom)
Al       1.776121129   1.378789532  -2.094741685
Al      -0.218098346  -0.614081605  -2.143462485
Al       1.783054524  -0.614074178   0.020574484
Al      -0.250812843   1.417140225  -0.070748116
Al       1.778526068   1.388779587   2.106521333
Al      -0.318071075  -0.620929912   1.902907388
Al       1.518357496  -0.640239495   4.071991729
Al      -0.341996914   1.431776054   4.028920087
Al       1.772479624   5.436564762  -2.175546683
Al      -0.261551148   3.416476309  -2.194828145
Al       1.747754911   3.425340823  -0.090281535
Al      -0.245085748   5.444210314  -0.120271319
Al       1.760806237   5.455993422   1.925746291
Al      -0.226911458   3.401718466   1.944597242
Al       1.725248705   3.482382489   4.026086019
Al      -0.254214498   5.439375866   4.002180035
Al       1.806905891   9.486214067  -2.131524772
Al      -0.226550323   7.474848936  -2.189741316
Al       1.785968507   7.471164200  -0.090852191
Al      -0.238487046   9.456031562  -0.098725491
Al       1.789650271   9.477459672   2.014443567
Al      -0.220405528   7.470852112   1.939655932
Al       1.792470426   7.474700208   4.035088484
Al      -0.290266072   9.457007571   4.040778890
Al       5.803936757   1.370515098  -2.140094193
Al       3.788490357  -0.616616852  -2.096660958
Al       5.794309787  -0.630763721  -0.059831624
Al       3.771228609   1.382837908   0.013919624
Al       5.830869927   1.377068286   1.949298440
Al       3.764228334  -0.599708787   2.150496796
Al       5.958773739  -0.811507126   3.940239907
Al       3.888031560   1.693145832   3.968125395
Al       5.804111750   5.396425666  -2.214431979
Al       3.780097305   3.379767753  -2.139687852
Al       5.828279324   3.411927204  -0.111211906
Al       3.799347765   5.450394698  -0.143682351
Al       5.843437727   5.416839951   1.910645742
Al       3.792689807   3.514304829   1.860217528
Al       5.881960030   3.504903719   4.036552596
Al       3.773650886   5.429371116   4.000064736
Al       5.827608419   9.442804872  -2.188307520
Al       3.801956600   7.470059971  -2.186420860
Al       5.827560261   7.433671040  -0.143667102
Al       3.799645606   9.491077974  -0.036874290
Al       5.876733251   9.405859536   1.874431523
Al       3.817876455   7.419691472   1.904769504
Al       5.887988846   7.352488835   4.003440486
Al       3.939816260   9.310541167   3.974949406
Al       9.853317066   1.388568713  -2.188983774
Al       7.814129509  -0.638699438  -2.192350466
Al       9.860910201  -0.614614624  -0.126645252
Al       7.832329052   1.396305798  -0.115702521
Al       9.829683506   1.411926488   1.928623021
Al       7.861991952  -0.637431185   1.888057781
Al       9.810852330  -0.607336373   3.994029000
Al       7.740597394   1.347061179   4.039841504
Al       9.839381477   5.444807653  -2.209051717
Al       7.820497815   3.402470175  -2.204060207
Al       9.855073638   3.415171620  -0.120289245
Al       7.836492619   5.416487175  -0.126700241
Al       9.869720069   5.407053641   1.905753311
Al       7.821236655   3.383326549   1.942286766
Al       9.817877847   3.401522130   4.005586193
Al       7.907427827   5.434872826   4.011191803
Al       9.891120548   9.484459960  -2.196845209
Al       7.850982987   7.437493178  -2.206494031
Al       9.862003667   7.450874738  -0.120683387
Al       7.857554176   9.472784319  -0.138764340
Al       9.873546446   9.453188875   1.917731514
Al       7.875885533   7.410025814   1.897393930
Al       9.908468097   7.415121941   4.018489360
Al       7.922799107   9.365484949   3.989839496
H        5.390036290  12.952984141   6.557212684
N        4.431178676  12.618565325   6.689130703
N        3.617689422  12.744358151   5.568865556
N        2.636478640  11.788522499   5.652053159
C        4.056060916  11.494825638   7.398659366
C        2.883846527  11.012440142   6.771093476
C        2.206713210   9.891988587   7.263271246
H        1.308584654   9.521759603   6.769685079
C        2.750687139   9.265023196   8.385487895
H        2.258967859   8.382270928   8.791659214
C        3.929819078   9.733811062   8.992139184
H        4.329049383   9.206019939   9.857475392
C        4.606340241  10.860431841   8.512489395
H        5.521716132  11.216475032   8.981455878


