[Pw_forum] problem in relaxing gold cluster

[Ari P Seitsonen]

Dear Haja Zareyi,

   [Next time with affiliation please :) ]

   'hgh' in the name of the pseudo potential => it is norm-conserving, no 
need to specify 'ecutrho'. Did you check that the 'ecutwfc' was 
sufficient for a reasonable convergence?

     Greetings from Lviv/Lemberg,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sun, 3 Dec 2017, hajar zareyi wrote:

> Dear all,
> 
> I am trying to relax gold cluster but the structure is going to break apart. there is my input file
> 
>  &CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir="./TMP",
> pseudo_dir ="./",         
> tprnfor   = .true.
> tstress = .true.
> prefix = 'AU',
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) = 34.75,
> nat = 13,
> ntyp = 1,
> ecutwfc = 45 ,
> ecutrho = 500,                       
> occupations = 'smearing' ,
> degauss= 0.01 ,
> smearing= 'gaussian',
> /
>  &ELECTRONS
> mixing_mode = 'local-TF'                                 
> mixing_beta = 0.7
> conv_thr = 1.D-6 , 
> /
>  &IONS
> /
>  &CELL
> /
> ATOMIC_SPECIES
> Au    196.966657   Au.blyp-d-hgh.UPF
> ATOMIC_POSITIONS (angstrom)
> Au 7.0000000 10.0000000 10.0000000
> Au 8.3600000 7.6440000 10.0000000
> Au 11.0800000 7.6440000 10.0000000
> Au 12.4400000 10.0000000 10.0000000
> Au 11.0800000 12.3560000 10.0000000
> Au 8.3600000 12.3560000 10.0000000
> Au 9.7200000 10.0000000  10.0000000
> Au 9.7238155 8.4315277  7.777622
> Au 8.3424810 10.7842271  7.780175
> Au 11.0523480 10.8179223  7.78000
> Au 9.7238155 8.4315277  12.2223780
> Au 8.3328179 10.7673656  12.2200000
> Au 11.0523480 10.8179223  12.2200000
> 
> K_POINTS gamma
> 
> is there any one to help me to correct it
> 
>  
> 
> 
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