CUB perovskite template for MTF
Reference file for VCR
 &control
    calculation = 'vc-relax',
    prefix = '_AFLOWPI_PREFIX_',
    restart_mode='from_scratch',
    tstress=.true., tprnfor=.true., 
    PSEUDO_DIR ='./',
    outdir ='./',
    verbosity='high'
    etot_conv_thr=1.0D-4
    forc_conv_thr=1.0D-3
    nstep=200,
   
 /
 &system
    A  =4.1704
    ibrav=0,  
    nat=4,
    ntyp=3, 
    ecutwfc = 350,
    occupations='smearing', smearing='mv', degauss=0.05,
    nspin=2
    starting_magnetization(1)=0.5
    starting_magnetization(2)=-0.5
 /
 &electrons
    diagonalization = 'cg',
    mixing_mode = 'plain',
    mixing_beta = 0.4,
    conv_thr =  1.0d-6,
    electron_maxstep=600
 /
 &ions
 /
 &cell
 CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
 /
ATOMIC_SPECIES
_AFLOWPI_A_  _AFLOWPI_AMASS_  _AFLOWPI_APSEUDO_
_AFLOWPI_B_  _AFLOWPI_BMASS_  _AFLOWPI_BPSEUDO_
_AFLOWPI_C1_ _AFLOWPI_C1MASS_ _AFLOWPI_C1PSEUDO_
_AFLOWPI_C2_ _AFLOWPI_C2MASS_ _AFLOWPI_C2PSEUDO_
ATOMIC_POSITIONS {crystal}
_AFLOWPI_A_       0.00000000000000   0.00000000000000   0.00000000000000
_AFLOWPI_B_       0.50000000000000   0.50000000000000   0.50000000000000
_AFLOWPI_C1_      0.25000000000000   0.25000000000000   0.25000000000000
_AFLOWPI_C2_      0.75000000000000   0.75000000000000   0.75000000000000

K_POINTS {automatic}
4 4 4 0 0 0

