[Pw_forum] Question on SCF

[Gabriel Greene]

>>celldm(1)          = 0 ??!! In any choice of ibra, Celldm cannot be zero!

this is a strange choice for celldm, however the units of CELL_PARAMETERS are set to angstroms (as opposed to alat) so it should be OK (i.e. not zero cell size)
________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Hadi Arefi [hadi.arefi at tyndall.ie]
Sent: Friday, January 24, 2014 1:58 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Question on SCF

celldm(1)          = 0 ??!! In any choice of ibra, Celldm cannot be zero!


From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Heng Luo
Sent: 23 January 2014 21:05
To: pw_forum at pwscf.org
Subject: [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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