[Pw_forum] Why does pw.x think that I have 76 k-points?

[Malgorzata Wierzbowska]

On Sun, 15 Apr 2007, Brad Malone wrote:

  Hi,
  look to example24: there is
         ibrav=0,
         celldm(1)=1.,
  You have celldm(1)=0.
  Maybe this is the reason....
  Gosia


> Hi,
>
> Even though my input file has only 64 k-pts, something about the way I'm
> specifying the other information makes pw.x believe that there are 76
> k-points.  The only thing that I'm doing that's new compared to the last
> time I used pwSCF correctly is that I specified my lattice vectors by hand.
> Is part of my syntax regarding this incorrect?  My input file (r8.scf.in) is
> below.  Thanks in advance for any help you can give me.
>
> Best,
> Brad
>
> --------------------------------------------------------------------------------------------------------------
> &control
>   calculation='scf'
>   title='r8'
>   restart_mode='from_scratch',
>   prefix='r8'
>   pseudo_dir = '/usr/common/homes/b/bmalone/pwSCF/pseudo/',
>   outdir='./'
> /
> &system
>   ibrav= 0, celldm(1)=0, nat=8, ntyp= 1, nbnd=48,
>   ecutwfc =40.0
>
>
> /
> &electrons
>   electron_maxstep = 100
>   conv_thr =  1.0d-8
>   mixing_beta = 0.7
> /
> CELL_PARAMETERS
> 10.251078661674   -2.125522840388   -2.125522843283
> -2.125522841113   10.251078660657   -2.125522845751
> -2.125522845406   -2.125522847149   10.251078658233
> ATOMIC_SPECIES
> Si  28.086  Si.vbc.UPF
> ATOMIC_POSITIONS crystal
> Si   0.464071693714   -0.032602013466    0.272678366246
> Si  -0.464071693714    0.032602013466   -0.272678366246
> Si  -0.032602013009    0.272678369157    0.464071693903
> Si   0.032602013009   -0.272678369157   -0.464071693903
> Si   0.272678366983    0.464071693535   -0.032602014399
> Si  -0.272678366983   -0.464071693535    0.032602014399
> Si   0.282114632854    0.282114633625    0.282114633354
> Si  -0.282114632854   -0.282114633625   -0.282114633354
>
> K_POINTS crystal
> 64
> 0.00000000  0.00000000  0.00000000  1.562500e-02
> 0.00000000  0.00000000  0.25000000  1.562500e-02
> 0.00000000  0.00000000  0.50000000  1.562500e-02
> 0.00000000  0.00000000  0.75000000  1.562500e-02
> 0.00000000  0.25000000  0.00000000  1.562500e-02
> 0.00000000  0.25000000  0.25000000  1.562500e-02
> 0.00000000  0.25000000  0.50000000  1.562500e-02
> 0.00000000  0.25000000  0.75000000  1.562500e-02
> 0.00000000  0.50000000  0.00000000  1.562500e-02
> 0.00000000  0.50000000  0.25000000  1.562500e-02
> 0.00000000  0.50000000  0.50000000  1.562500e-02
> 0.00000000  0.50000000  0.75000000  1.562500e-02
> 0.00000000  0.75000000  0.00000000  1.562500e-02
> 0.00000000  0.75000000  0.25000000  1.562500e-02
> 0.00000000  0.75000000  0.50000000  1.562500e-02
> 0.00000000  0.75000000  0.75000000  1.562500e-02
> 0.25000000  0.00000000  0.00000000  1.562500e-02
> 0.25000000  0.00000000  0.25000000  1.562500e-02
> 0.25000000  0.00000000  0.50000000  1.562500e-02
> 0.25000000  0.00000000  0.75000000  1.562500e-02
> 0.25000000  0.25000000  0.00000000  1.562500e-02
> 0.25000000  0.25000000  0.25000000  1.562500e-02
> 0.25000000  0.25000000  0.50000000  1.562500e-02
> 0.25000000  0.25000000  0.75000000  1.562500e-02
> 0.25000000  0.50000000  0.00000000  1.562500e-02
> 0.25000000  0.50000000  0.25000000  1.562500e-02
> 0.25000000  0.50000000  0.50000000  1.562500e-02
> 0.25000000  0.50000000  0.75000000  1.562500e-02
> 0.25000000  0.75000000  0.00000000  1.562500e-02
> 0.25000000  0.75000000  0.25000000  1.562500e-02
> 0.25000000  0.75000000  0.50000000  1.562500e-02
> 0.25000000  0.75000000  0.75000000  1.562500e-02
> 0.50000000  0.00000000  0.00000000  1.562500e-02
> 0.50000000  0.00000000  0.25000000  1.562500e-02
> 0.50000000  0.00000000  0.50000000  1.562500e-02
> 0.50000000  0.00000000  0.75000000  1.562500e-02
> 0.50000000  0.25000000  0.00000000  1.562500e-02
> 0.50000000  0.25000000  0.25000000  1.562500e-02
> 0.50000000  0.25000000  0.50000000  1.562500e-02
> 0.50000000  0.25000000  0.75000000  1.562500e-02
> 0.50000000  0.50000000  0.00000000  1.562500e-02
> 0.50000000  0.50000000  0.25000000  1.562500e-02
> 0.50000000  0.50000000  0.50000000  1.562500e-02
> 0.50000000  0.50000000  0.75000000  1.562500e-02
> 0.50000000  0.75000000  0.00000000  1.562500e-02
> 0.50000000  0.75000000  0.25000000  1.562500e-02
> 0.50000000  0.75000000  0.50000000  1.562500e-02
> 0.50000000  0.75000000  0.75000000  1.562500e-02
> 0.75000000  0.00000000  0.00000000  1.562500e-02
> 0.75000000  0.00000000  0.25000000  1.562500e-02
> 0.75000000  0.00000000  0.50000000  1.562500e-02
> 0.75000000  0.00000000  0.75000000  1.562500e-02
> 0.75000000  0.25000000  0.00000000  1.562500e-02
> 0.75000000  0.25000000  0.25000000  1.562500e-02
> 0.75000000  0.25000000  0.50000000  1.562500e-02
> 0.75000000  0.25000000  0.75000000  1.562500e-02
> 0.75000000  0.50000000  0.00000000  1.562500e-02
> 0.75000000  0.50000000  0.25000000  1.562500e-02
> 0.75000000  0.50000000  0.50000000  1.562500e-02
> 0.75000000  0.50000000  0.75000000  1.562500e-02
> 0.75000000  0.75000000  0.00000000  1.562500e-02
> 0.75000000  0.75000000  0.25000000  1.562500e-02
> 0.75000000  0.75000000  0.50000000  1.562500e-02
> 0.75000000  0.75000000  0.75000000  1.562500e-02
> /
>
>

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