
&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir =  'job$tpdir'
                  pseudo_dir = '/lfs/usrhome/phd/ph19d024/ps' , 
                      prefix = 'znsi' ,
                   verbosity = 'high' ,
               etot_conv_thr = 1.0D-6 ,
               forc_conv_thr = 1.0D-6 ,
                 max_seconds = 6.012D+5 ,
                  wf_collect = .true. ,
                  
                 
/
 &SYSTEM
                       ibrav = 0,
                         nat = 84,
                        ntyp = 3,
                        !nbnd = 600 ,
                     ecutwfc = 50.0 ,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'marzari-vanderbilt' ,
                   input_dft = 'pbe' ,
                  
                  
/
 &ELECTRONS
            electron_maxstep = 400,
                    conv_thr = 1.0d-6 ,
                 startingwfc = 'atomic+random' ,
                 !startingwfc = 'file' ,
                 startingpot = 'atomic' ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
            
/

CELL_PARAMETERS angstrom 
        8.3973798752         0.0000000000         0.0000000000
        0.6020498219         8.3756974345         0.0000000000
        0.0000000000         0.0000000000        40.0000038147
ATOMIC_SPECIES
   Zn   65.38000  Zn_ONCV_PBE_sr.upf
    O   15.99940  O_ONCV_PBE_sr.upf
   Si   28.08550  Si_ONCV_PBE_sr.upf
ATOMIC_POSITIONS (crystal)
   Si      0.288714141    0.279739767    0.328640044    
   Si      0.271489173    0.781126320    0.328742594    
   Si      0.788712978    0.779739916    0.328639776    
   Si      0.771486819    0.281126618    0.328742594    
   Si      0.780769587    0.529190958    0.360610992    
   Si      0.279973239    0.531041980    0.360714167    
   Si      0.779973745    0.031041319    0.360714316    
   Si      0.280770481    0.029190017    0.360610962    
   Si      0.029074775    0.023312535    0.392681599    
   Si      0.028510494    0.537103176    0.393296659    
   Si      0.529073775    0.523312330    0.392681807    
   Si      0.528510153    0.037099939    0.393296808    
   Si      0.032294009    0.279838562    0.420958012    
   Si      0.535848975    0.281235307    0.429216444    
   Si      0.035850968    0.781235933    0.429216832    
   Si      0.532299757    0.779836655    0.420960575    
   Si      0.293002486    0.756650984    0.452146053    
   Si      0.754486978    0.762486875    0.459323019    
   Si      0.793003559    0.256656826    0.452145159    
   Si      0.254482418    0.262465179    0.459320068    
   Zn      0.041648932    0.208249837    0.493336737    
   Zn      0.791339338    0.957949221    0.493336737    
   Zn      0.166595727    0.832999289    0.493336737    
   Zn      0.957938254    0.791349351    0.558849216    
   Zn      0.208247870    0.041649967    0.558849216    
   Zn      0.832991421    0.166599870    0.558849216    
   Zn      0.041648932    0.208249837    0.624361694    
   Zn      0.791339338    0.957949221    0.624361694    
   Zn      0.166595727    0.832999289    0.624361694    
   Zn      0.957938254    0.791349351    0.689874172    
   Zn      0.208247870    0.041649967    0.689874172    
   Zn      0.832991421    0.166599870    0.689874172    
   Zn      0.916289330    0.583099604    0.493336737    
   Zn      0.083297856    0.416499645    0.558849216    
   Zn      0.416495711    0.083299927    0.493336737    
   Zn      0.583091497    0.916299343    0.558849216    
   Zn      0.916289330    0.583099604    0.624361694    
   Zn      0.083297856    0.416499645    0.689874172    
   Zn      0.416495711    0.083299927    0.624361694    
   Zn      0.583091497    0.916299343    0.689874172    
   Zn      0.666392505    0.333199739    0.493336737    
   Zn      0.541442513    0.708049417    0.493336737    
   Zn      0.333194643    0.666399479    0.558849216    
   Zn      0.458144605    0.291549802    0.558849216    
   Zn      0.291545749    0.458149642    0.493336737    
   Zn      0.708041430    0.541449606    0.558849216    
   Zn      0.666392505    0.333199739    0.624361694    
   Zn      0.541442513    0.708049417    0.624361694    
   Zn      0.333194643    0.666399479    0.689874172    
   Zn      0.458144605    0.291549802    0.689874172    
   Zn      0.291545749    0.458149642    0.624361694    
   Zn      0.708041430    0.541449606    0.689874172    
    O      0.041648932    0.208249837    0.543519318    
    O      0.791339338    0.957949221    0.543519318    
    O      0.166595727    0.832999289    0.543519318    
    O      0.957938254    0.791349351    0.609031737    
    O      0.208247870    0.041649967    0.609031737    
    O      0.832991421    0.166599870    0.609031737    
    O      0.041648932    0.208249837    0.674544275    
    O      0.791339338    0.957949221    0.674544275    
    O      0.166595727    0.832999289    0.674544275    
    O      0.957938254    0.791349351    0.478006780    
    O      0.208247870    0.041649967    0.478006780    
    O      0.832991421    0.166599870    0.478006780    
    O      0.916289330    0.583099604    0.543519318    
    O      0.083297856    0.416499645    0.609031737    
    O      0.416495711    0.083299927    0.543519318    
    O      0.583091497    0.916299343    0.609031737    
    O      0.916289330    0.583099604    0.674544275    
    O      0.083297856    0.416499645    0.478006780    
    O      0.416495711    0.083299927    0.674544275    
    O      0.583091497    0.916299343    0.478006780    
    O      0.666392505    0.333199739    0.543519318    
    O      0.541442513    0.708049417    0.543519318    
    O      0.333194643    0.666399479    0.609031737    
    O      0.458144605    0.291549802    0.609031737    
    O      0.291545749    0.458149642    0.543519318    
    O      0.708041430    0.541449606    0.609031737    
    O      0.666392505    0.333199739    0.674544275    
    O      0.541442513    0.708049417    0.674544275    
    O      0.333194643    0.666399479    0.478006780    
    O      0.458144605    0.291549802    0.478006780    
    O      0.291545749    0.458149642    0.674544275    
    O      0.708041430    0.541449606    0.478006780 
K_POINTS automatic
9 9 1  1 1 1
