[Pw_forum] Slab relaxation

[Jiaye, Li]

Dear Eyvaz

Thanks. Now I rewrite the input file according to example03.

On Thu, Nov 20, 2008 at 9:40 PM, Jiaye, Li <jameslipd at gmail.com> wrote:

> Dear All
>
> I met with a problem when I am trying to relax the geometry of MgO (001)
> slab, the error message occured:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from  system_checkin      : error #         1
>       ecutwfc out of range
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Therefore pw.x didn't work. But the test of the examples reported no
> problem. I cannot figure out what's wrong with it, could anybody help me?
> Thanks in advance.
>
> This is my input file:
> &CONTROL
>  calculation = "relax" ,
>  pseudo_dir = "/home/blade/jamesli/source/pwscf/espresso-4.0.3/pseudo" ,
>  outdir = "/home/blade/temp-pwscf" ,
>  etot_conv_thr = 1.D-4 ,
>  forc_conv_thr = 1.D-3 ,
>  nstep = 200 ,
> /
> &SYSTEM
>  ibrav = 6 ,
>  A = 4.2112 ,
>  B = 4.2112 ,
>  C = 17.1056 ,
>  cosAB = 0 ,
>  cosBC = 0 ,
>  cosAC = 0 ,
>  nat = 8,
>  ntyp = 2,
>  occupations = "tetrahedra" ,
>  nspin = 2 ,
> /
> &ELECTRONS
>  electron_maxstep = 100,
>  conv_thr = 1.D-6 ,
> /
> ATOMIC_SPECIES
> Mg  24.3050   Mg.pw91-np-van.UPF
> O   15.9994   O.pw91-van_ak.UPF
> ATOMIC_POSITIONS
> Mg    0.00000   0.50000   0.12309 1 1 1
> Mg    0.00000   0.00000   0.00000 0 0 0
> Mg    0.50000   0.50000   0.00000 0 0 0
> Mg    0.50000   0.00000   0.12309 1 1 1
> O     0.50000   0.00000   0.00000 0 0 0
> O     0.50000   0.50000   0.12309 1 1 1
> O     0.00000   0.00000   0.12309 1 1 1
> O     0.00000   0.50000   0.00000 0 0 0
> K_POINTS {automatic}
> 2 2 1 0 0 0
>
>
> --
> Sincerely
>
> Jiaye Li
>
>
>
> ==============================================
> Li, Jiaye
>
> M.S. in designing and developing novel materials
>
> Research experience:
> *ALD precursor. ie. Metal complexes
> *Surface modification. ie. Indium tin oxide, SiO2
> *Gas storage and adsorption. ie. Ionic Liquids
>
> Skills:
> *ab-initial method, DFT simulation and Force Field simulation
>
> Please contact me at:
> 1. jameslipd at gmail.com  or
> 2. jameslibd at gmail.com
>
> ==============================================
>



-- 
Sincerely

Jiaye Li



==============================================
Li, Jiaye

M.S. in designing and developing novel materials

Research experience:
*ALD precursor. ie. Metal complexes
*Surface modification. ie. Indium tin oxide, SiO2
*Gas storage and adsorption. ie. Ionic Liquids

Skills:
*ab-initial method, DFT simulation and Force Field simulation

Please contact me at:
1. jameslipd at gmail.com  or
2. jameslibd at gmail.com

==============================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081222/35924a2f/attachment.html>