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

Brad Malone brad.malone at gmail.com
Sun Apr 15 17:38:47 CEST 2007


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
/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20070415/68e0e768/attachment.htm 


More information about the Pw_forum mailing list