[Pw_forum] R-3c symmetry

[Stefano Baroni]

On Jun 28, 2008, at 10:40 PM, Fatma Litimein wrote:

> Dear all,
>    I'm a new user and I'm trying to calculate the electronic  
> properties
> of rhombohedral al2o3 under R-3C symmetry group. When I optimize
> these atoms, the code can't find the symmetry group (No symmetry !).
> I suspect that I must be doing something wrong here.

Dear Fatma Litimein: You are right! What is wring here is that you  
failed to browse the archive of this mailing list, were similar issues  
have been discussed quite a number of times. Have a good time browsing  
and, please, revert to us when your problem is solved, or if you fail  
to solve it. Cheers - SB

> Below is my input file.
> Thanks in advance,
> -------------------------------------------------------------------------------------------
> &control
> calculation = "vc-relax"
>  ,
> restart_mode = 'from_scratch' ,
> outdir='$TMP_DIR/' ,
> pseudo_dir = '$PSEUDO_DIR' ,
> disk_io = 'default' ,
> verbosity = 'default' ,
> tstress = .true. ,
> tprnfor = .true. ,
> nstep = 55 ,
> etot_conv_thr = 1.0E-5 ,
> forc_conv_thr = 1.0D-4 ,
> iprint = 1 ,
> max_seconds = 6000 ,
> dt = 150 ,
> /
> &system
> ibrav =4,
> celldm(1) =8.98943,
> celldm(3) = 2.73029,
> nat=10, ntyp= 2,
> ecutwfc =25.0
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> &IONS
> /
> &CELL
> cell_dynamics = 'damp-w' ,
> press = 0.00 ,
> wmass = 0.00700000 ,
> /
> ATOMIC_SPECIES
> Al  26.98  Al.vbc.UPF
> O   15.999 O.pw91-van_ak.UPF
> ATOMIC_POSITIONS
>  {crystal}
> Al 0.3554 0.3554 0.3554
> Al 0.1480 0.1480 0.1480
> Al 0.6480 0.6480 0.6480
> Al 0.8519 0.8519 0.8519
> O 0.2500 0.9437 0.5562
> O 0.9437 0.5562 0.2500
> O 0.5562 0.2500 0.9437
> O 0.7500 0.0562 0.4437
> O 0.4437 0.7500 0.0562
> O 0.0562 0.4437 0.7500
> K_POINTS {automatic}
> 4 4 4 1 1 1
> EOF
>
> -------------------------------------------------------------------------------
>
>
>
> =======================================================
> Fatma Litimein
> Computational Materials Science Laboratory,
> Physics Department, University of Sidi Bel Abbes
> Sidi Bel Abbes, 22000 - Algeria
> Tel:+213 48-54-95-46 Fax:+213 48-54-19-28 flitimein at yahoo.fr
> =======================================================
>
> Envoyé avec Yahoo! Mail.
> Une boite mail plus intelligente.  
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pensée - Jean Piaget

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