&CONTROL

    title = 'Sr3RuO4' ,
    calculation='scf',	
    restart_mode = 'from_scratch' ,
    outdir = '~/Sr2RuO4',
    prefix = 'Sr2RuO4 test',
    pseudo_dir = '~/Pseudo/',

&SYSTEM ibrav = 0 nat = 14 ! 14 ntyp = 3 ! TAKE AWAY COMMENT for XCRYSDEN! below pw options, conditions for ultrasoft (Rydbergs)

          occupations = 'smearing'
          ecutwfc = 70
          ecutrho = 700
          smearing = 'methfessel-paxton' ,
          degauss = 0.02 ! smearing width, between  0.005 and 0.02

/ & ELECTRONS

conv_thr = 1.D-7 ! default is 1.D-6 try out first default

           mixing_beta = 0.5D0 ! fine down to 0.4D0, "fraction" of old iteration

/ CELL_PARAMETERS {angstrom} 3.88670 0. 0. 0. 3.88670 0. 0. 0. 13.88180 ATOMIC_SPECIES O 15.999 O.pbe-van_ak.UPF Ru 101.07 Ru.pbe-n-van.UPF Sr 87.62 Sr.pbe-nsp-van.UPF ATOMIC_POSITIONS (crystal)

   O    0.50   0.00   0.00   ! 4c 
   O    0.00   0.00   0.1625  !4e 0.1625
   Sr   0.00   0.00   0.3538  ! 4e 0.3538
   Ru   0.00   0.00   0.00   ! 2a
   Ru   0.50   0.50   0.50   
   O    0.00   0.50   0.00   ! 4c   
   O    0.50   0.00   0.50   ! 4c   
   O    0.00   0.50   0.50   ! 4c   list them all (?)
   O    0.50000  0.50000  0.33750  
   O    0.50000  0.50000  0.66250  
   O    0.00000  0.00000  0.83750  
   Sr   0.50000  0.50000  0.14620  
   Sr   0.00000  0.00000  0.64620
   Sr   0.50000  0.50000  0.85380

K_POINTS automatic 4 4 1 1 1 1

Pwtemplate

conv_thr = 1.D-7 ! default is 1.D-6 try out first default