[Pw_forum] Question on SCF

[Heng Luo]

To whom it concerns,

I am trying to use QuantumEspresso to do some geometry optimization
calculations. But my self-consistency does not converge. I have tried your
ideas in the official site, but it is still not working. Can you give me
some suggestion?

Here is my input data:

&control

  calculation       = 'vc-relax'

  pseudo_dir        = '/home/frankhen/espresso/pseudo/'

  restart_mode      = 'from_scratch'

  prefix            = 'sto',

  verbosity         = 'high',

/

&system

  ibrav              = 0

  celldm(1)          = 0

  nat                = 39,

  ntyp               = 5,

  ecutwfc            = 25.0,

  ecutrho            = 250.0,

  occupations        = 'smearing',

  degauss            = 0.05,

/

&electrons

  conv_thr           = 1.D-4,

  electron_maxstep   = 10000,

  mixing_beta = 0.3,

  diagonalization = 'cg',

/

&ions

/

&CELL

   cell_dynamics = 'damp-w' ,

   press = 0.00 ,

   wmass =  0.00700000

 /

ATOMIC_SPECIES

  Fe     55.85       Fe.pbe-sp-van_ak.UPF

  Co     58.93       Co.pbe-sp-van.UPF

  La     138.91      La.pbe-nsp-van.UPF

  Sr     87.62       Sr.pbe-nsp-van.UPF

  O      15.9994     O.pbe-van_ak.UPF

ATOMIC_POSITIONS

Fe 0.5 0 0 1 1 1

Fe 0 0.5 0 1 1 1

Fe 0 0 0.5 1 1 1

Fe 0 0.5 0.5 1 1 1

Fe 0.5 0 0.5 1 1 1

Fe 0.5 0.5 0 1 1 1

Co 0 0 0 1 1 1

Co 0.5 0.5 0.5 1 1 1

La 0.25 0.25 0.25 1 1 1

La 0.25 0.75 0.25 1 1 1

La 0.25 0.25 0.75 1 1 1

La 0.75 0.25 0.75 1 1 1

La 0.75 0.75 0.25 1 1 1

La 0.75 0.75 0.75 1 1 1

Sr 0.75 0.25 0.25 1 1 1

Sr 0.25 0.75 0.75 1 1 1

O 0 0.25 0 1 1 1

O 0 0 0.25 1 1 1

O 0.75 0 0 1 1 1

O 0.5 0.25 0 1 1 1

O 0.5 0 0.25 1 1 1

O 0.25 0.5 0 1 1 1

O 0 0.75 0 1 1 1

O 0 0.5 0.25 1 1 1

O 0.25 0 0.5 1 1 1

O 0 0.25 0.5 1 1 1

O 0 0 0.75 1 1 1

O 0.25 0.5 0.5 1 1 1

O 0 0.75 0.5 1 1 1

O 0 0.5 0.75 1 1 1

O 0.75 0 0.5 1 1 1

O 0.5 0.25 0.5 1 1 1

O 0.5 0 0.75 1 1 1

O 0.75 0.5 0 1 1 1

O 0.5 0.75 0 1 1 1

O 0.5 0.5 0.25 1 1 1

O 0.75 0.5 0.5 1 1 1

O 0.5 0.75 0.5 1 1 1

O 0.5 0.5 0.75 1 1 1

K_POINTS {automatic}

  2 2 2  0 0 0

CELL_PARAMETERS {angstrom}

14.74 0.0 0.0

0.0 14.74 0.0

0.0 0.0 14.74


Sincerely,

Heng

-- 
Heng Luo
Ph.D candidate
Department of Mechanical Engineering
15 Saint Mary's Street, Room 122
Brookline, Ma 02446
Boston University

Office: 617-353-8469
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