[Pw_forum] nmax

[Sergei Lisenkov]

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