[Pw_forum] nmax

[Eyvaz Isaev]

Dear Sergei,

It means that you are using a large unit cell and high
cutoff energy. You should decrease cutoff or a cell
parameter (if it is possible). Number of G-vectros
looks fantastic. 

Regards,
Eyvaz.

--- Sergei Lisenkov <proffess at yandex.ru> wrote:
> Dear PW users,
> 
> Who can know, what is problem:
> 
> 
>        **           C   tau(115) = ( -0.1419429
> -0.0109929 -0.0484524  )
>        **           C   tau(116) = ( -0.1625076 
> 0.0164245 -0.0654598  )
>        **           C   tau(117) = ( -0.1415671 
> 0.0441615 -0.0484836  )
>        **           C   tau(118) = ( -0.1207771 
> 0.0704580 -0.0648167  )
>        **           C   tau(119) = ( -0.0659324 
> 0.0877122 -0.0541188  )
>        **           C   tau(120) = ( -0.0321743 
> 0.0979790 -0.0819000  )
>        **           C   tau(121) = (  0.0334254 
> 0.0973001 -0.0819119  )
>        **           C   tau(122) = (  0.1782192 
> 0.0163140 -0.0620419  )
>        **           C   tau(123) = (  0.1227185 
> 0.0692080 -0.0989400  )
>        **           C   tau(124) = (  0.0000000 
> 0.0000000  0.0000000  )
> 
>      number of k points=    8
>                        cart. coord. in units 2pi/a_0
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   0.2500000
>         k(   2) = (   0.0000000   0.0000000 
> -0.2500000), wk =   0.2500000
>         k(   3) = (   0.0000000  -0.2500000 
> -0.2500000), wk =   0.2500000
>         k(   4) = (  -0.5000000   0.0000000  
> 0.0000000), wk =   0.2500000
>         k(   5) = (  -0.5000000   0.0000000 
> -0.2500000), wk =   0.2500000
>         k(   6) = (  -0.5000000  -0.2500000 
> -0.2500000), wk =   0.2500000
>         k(   7) = (   0.0000000  -0.2500000  
> 0.0000000), wk =   0.2500000
>         k(   8) = (   0.5000000  -0.2500000  
> 0.0000000), wk =   0.2500000
> 
>                        cryst. coord.
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   0.2500000
>         k(   2) = (   0.0000000   0.0000000 
> -0.5000000), wk =   0.2500000
>         k(   3) = (   0.0000000  -0.5000000 
> -0.5000000), wk =   0.2500000
>         k(   4) = (  -0.5000000   0.0000000  
> 0.0000000), wk =   0.2500000
>         k(   5) = (  -0.5000000   0.0000000 
> -0.5000000), wk =   0.2500000
>         k(   6) = (  -0.5000000  -0.5000000 
> -0.5000000), wk =   0.2500000
>         k(   7) = (   0.0000000  -0.5000000  
> 0.0000000), wk =   0.2500000
>         k(   8) = (   0.5000000  -0.5000000  
> 0.0000000), wk =   0.2500000
> 
>      G cutoff = 5744.3305  (7295015 G-vectors)    
> FFT grid: (160,320,320)
>      G cutoff = 5584.7657  (6992757 G-vectors) 
> smooth grid: (150,300,300)
> 
>      nbndx  =   992  nbnd   =   248  natomwfc =  
> 496  npwx   =   10952
>      nelec  =  496.00 nkb   =   992  ngl    =  
> 91189
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cft_2 : error #       320
>      increase nmax
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> BEst wishes,
> Sergey
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> Pw_forum at pwscf.org
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