[Pw_forum] Input file for Bulk Gallium

[Ari P Seitsonen]

Dear Manjusha,

   As you have apparently not received any other answer, I quickly give my 
comment: I guess that not many people on this mailing list know how the 
alpha gallium structure should look like, so it would probably help our 
task of "verifying" your input if you would include a .cif file of the 
structure, or a reference to an article where the structure has been 
enlisted in a clear/simple manner.

   The options in the section '&electrons' are a bit worrying to me: Do you 
really need up to 400 iterations to reach a self-consistency of "only" 
10^-6? How about changing the 'mixing_beta' to a different value? I 
usually prefer Davidson as the diagonalisation method and switch to 'cg' 
if the former doesn't converge (or I'm just at the limit of the memory, 
the latter requiring less of it).

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Fri, 7 Mar 2014, manchugh at iitk.ac.in wrote:

> Dear QE users
>
> Can anybody help me in creating input file for Bulk Alpha Ga? I am attaching
> the file what I have made but I am not sure if it represents alpha Ga or
> not.
>
>
>
> &CONTROL
>    calculation = "scf",
>    title = 'Ga'
>    verbosity = 'high',
>    restart_mode = 'from_scratch',
>    prefix = 'AlphaGa',
>    pseudo_dir = './',
>    outdir = './'
> /
> &SYSTEM
>    ibrav = 8 ,
>    celldm(1) = 8.5268 ,
>    celldm(2) = 1.0013 ,
>    celldm(3) = 1.6948 ,
>    nat = 8 ,
>    ntyp = 1 ,
>    ecutwfc = 60 ,
>    ecutrho = 480 ,
>    occupations = 'smearing',
>    smearing = 'methfessel-paxton' ,
>    degauss = 0.05
> /
>
> &ELECTRONS
>  electron_maxstep = 400,
>  diagonalization='cg',
>  conv_thr = 1.D-6
> /
>
> ATOMIC_SPECIES
>  Ga  69.723  Ga.pbe-n-van.UPF
>
> ATOMIC_POSITIONS {crystal}
> Ga   0.00    0.0785    0.1525
> Ga   0.50    0.0785    0.3475
> Ga   0.50    0.5785    0.1525
> Ga   0.00    0.5785    0.3475
> Ga   0.00    -0.0785    -0.1525
> Ga   0.50    -0.0785    0.6525
> Ga   0.50    0.4215    -0.1525
> Ga   0.00    0.4215    0.6525
>
>
> K_POINTS {gamma}
>
>
> Thanks in advance!
> -- 
> Manjusha
> Research Scholar
> Department of Chemistry
> Indian Institute of Technology,Kanpur
> U.P., India 208016
>
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