[QE-users] a problem related to the electric field calculations

[Rostami Samare]

Dear Mostafa Youssef,

Thank you a lot for your help and guidance.
my system is a 2x1x1 supercell of hematite consisting one Ti.
the input is as following :

  &control
     calculation = 'scf',
     restart_mode='from_scratch',
     prefix='save',
     pseudo_dir='.',
     outdir='./tmp',
     lelfield=.true.,
     nberrycyc=3
  /
  &system
     ibrav=0,
     nat= 60,
     ntyp=4,
     ecutwfc = 40 , ecutrho = 320,
     nspin=2,
     starting_magnetization(1)=1.0,
     starting_magnetization(2)=-1.0,
     starting_magnetization(3)=1D-40,
     tot_magnetization=4.0
     lda_plus_U=.true.,

     Hubbard_U(1) =4.0,
     Hubbard_U(2) =4.0,
     occupations='fixed',
     nbnd=400
     degauss=0.02,
  /
 &electrons
     electron_maxstep=200
     diagonalization='david',
     startingwfc='random'
     mixing_mode  =  'local-TF',
     mixing_beta = 0.3
     efield_cart(1)=0.0001d0,efield_cart(2)=0.d0,efield_cart(3)=0.0d0
   /
 ATOMIC_SPECIES
 Fe1 55.85 Fe.pbe-sp-van_ak.UPF
 Fe2 55.85 Fe.pbe-sp-van_ak.UPF
 O  15.999  O.pbe-van_ak.UPF
 Ti 47.867 Ti.pbe-sp-van_ak.UPF

K_POINTS {automatic}
  6  12  4 0 0 0

CELL_PARAMETERS (angstrom)
  10.236656715   0.001695220  -0.015170816
  -2.558428516   4.432919800   0.005203878
  -0.020644628   0.004463982  13.957453385

I would appreciate it if you could help me to modify my input.

Best regards,

Samare
ICTP