[Pw_forum] Slab relaxation

[Eyvaz Isaev]

Hi, 

You did not specify neither ecutwfc, nor ecutrho. Please search in PWSCF forum how to choose them.
Besides, I never heard about magnetism in MgO, so, nspin=2 is not required. Nevertheless, if you are absolutely sure MgO(001) surface has magnetic moments, then you should specify starting_magnetization keyword, otherwise you waste time, as by default starting_magnetazion()=0.

Bests,
Eyvaz.

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


--- On Thu, 11/20/08, Jiaye, Li <jameslipd at gmail.com> wrote:

> From: Jiaye, Li <jameslipd at gmail.com>
> Subject: [Pw_forum] Slab relaxation
> To: pw_forum at pwscf.org
> Date: Thursday, November 20, 2008, 4:40 PM
> 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
> 
> ==============================================
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum