[Pw_forum] Question on SCF

[Feng, Zimin]

if it is magnetic, you'd better use spin polarized setup. -- this is all i can say for now.
also, you are the only one that is concerned about it!
did you change the source code of QE in order to make the maximum allowed value of electron_maxstep to be more than 100?
fzm

________________________________

De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Heng Luo
Envoyé : 23 janvier 2014 16:05
À : pw_forum at pwscf.org
Objet : [Pw_forum] Question on SCF


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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