[Pw_forum] Question about geometry relaxation

[Eyvaz Isaev]

Dear Julia,

Welcome to the QE community!

In order to understand that  you are doing something in the right way first you should do simple tests. Download examples files and explore them. 

If you feel  that you understand what you got then you can try more  advanced jobs.

Nevertheless, you can contact me directly, but no guarantee that I will reply immediately.

Bests,
Eyvaz.

 
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


________________________________
From: Юля Филичева <djulriya at mail.ru>
To: pw_forum at pwscf.org
Sent: Wednesday, July 27, 2011 3:46 PM
Subject: [Pw_forum] Question about geometry relaxation

Dear QE users,

I'm a new user of QE.
Now I try to provide the geometry relaxation of carbon diamond-like structure, but I'm not sure that I'm doing it right.
It would be kind of you, if you advise me what type of optimizer or some parameters which I don't use here should I use to achieve the best results?
Below I will give an example of my input file.

&control
    calculation = 'vc-relax'
    restart_mode='from_scratch',
    prefix='carbon',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = './',
    outdir='./'
wf_collect=.true.,
etot_conv_thr = 1.0D-6,
forc_conv_thr = 1.0D-4,
nstep = 500,

/
&system
                     nosym = .false.,
                     ibrav = 1,
                     celldm(1) = 8.0907,
                     nat = 16,
                     ntyp = 1,
                     occupations = 'smearing',
             ecutwfc = 60,
             degauss = 0.05,
/
&ELECTRONS
               diagonalization = 'cg' ,
               electron_maxstep = 150,
/
&IONS
  ion_dynamics='bfgs',
  pot_extrapolation = "first_order",
/
&CELL
   cell_dynamics = 'bfgs' ,
   cell_factor = 1.6,
   press = 0 ,
   !cell_dofree = 'xyz',
press_conv_thr = 0.5D-1, 
/
ATOMIC_SPECIES
C    12    C.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
...
K_POINTS automatic 
8 8 8  0 0 0


Thank you in advice.
Sincerely yours
Julia Filicheva


/First year of master degree study
Moscow Institute of Physics and Technology/
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110728/7eed77a9/attachment.html>