# [Pw_forum] nmax

Sergei Lisenkov proffess at yandex.ru
Wed Jun 25 11:47:53 CEST 2003

```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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