&control
 calculation = 'vc-relax',
 prefix='Ca2FeAlO5',
 tstress = .true.
 tprnfor = .true.
 verbosity = 'high',
 pseudo_dir = '/nobackup/shmr69/QE/qe-7.3_working/pseudo/',
 outdir='./tmp/',
 forc_conv_thr = 1d-5,
 etot_conv_thr = 1d-8,
 nstep=0,
/
&system
 ibrav = 0,
 nat = 18,
 ntyp = 5,
 nspin = 2,
 starting_magnetization(1)=0,
 starting_magnetization(2)=5,
 starting_magnetization(3)=-5,
 starting_magnetization(4)=0,
 starting_magnetization(5)=0,
 ecutwfc = 70,
 ecutrho = 560,
 occupations = 'smearing',
 smearing = 'gauss',
 degauss = 0.003,
/
&electrons
 conv_thr = 1.0d-10,
 electron_maxstep = 500,
 diagonalization = 'david',
/
&ions
 ion_dynamics='bfgs'
/
&cell
 cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Ca 40.078 Ca.pbesol-spn-kjpaw_psl.1.0.0.UPF
Fe1 55.845 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
Fe2 55.845 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
Al 26.982 Al.pbesol-n-kjpaw_psl.1.0.0.UPF
O 15.999 O.pbesol-n-kjpaw_psl.1.0.0.UPF
HUBBARD {ortho-atomic}
U Fe1-3d 4.0
U Fe2-3d 4.0
ATOMIC_POSITIONS crystal
Ca     0.577933997  0.621250008  0.980921989
Ca     0.422066021  0.402988021  0.043316000
Ca     0.140327979  0.121249979  0.043316000
Ca     0.859671981  0.902987992  0.980921989
Fe1     0.000000000  0.501289010  0.501289010
Fe2     0.500000000  0.001289010  0.501289010
Al     0.825135000  0.293192983  0.618327983
Al     0.174865007  0.793192983  0.468057990
O     0.230678022  0.738555997  0.999290019
O     0.769321978  0.768611997  0.507877975
O     0.239265978  0.238556027  0.507878005
O     0.760734022  0.268612027  0.999290049
O     0.572326988  0.118221998  0.399248988
O     0.427673012  0.826921970  0.545894980
O     0.218973010  0.618221968  0.545894980
O     0.781026990  0.326922000  0.399248988
O     0.895487994  0.624967992  0.020455986
O     0.104511976  0.124967992  0.729479968
K_POINTS {automatic}
3 6 6 0 0 0
CELL_PARAMETERS (angstrom)
-7.156660080  2.733372067 -2.733372067
-7.156660080 -2.733372067  2.733372067
 7.156660080  2.733372067  2.733372067
