Hi,<br><br>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 (
<a href="http://r8.scf.in">r8.scf.in</a>) is below.  Thanks in advance for any help you can give me.<br><br>Best,<br>Brad<br><br>--------------------------------------------------------------------------------------------------------------
<br>&control<br>    calculation='scf'<br>    title='r8'<br>    restart_mode='from_scratch',<br>    prefix='r8'<br>    pseudo_dir = '/usr/common/homes/b/bmalone/pwSCF/pseudo/',<br>
    outdir='./'<br> /<br> &system<br>    ibrav= 0, celldm(1)=0, nat=8, ntyp= 1, nbnd=48,<br>    ecutwfc =40.0<br><br><br> /<br> &electrons<br>    electron_maxstep = 100<br>    conv_thr =  1.0d-8<br>    mixing_beta = 
0.7<br> /<br>CELL_PARAMETERS<br> 10.251078661674   -2.125522840388   -2.125522843283<br> -2.125522841113   10.251078660657   -2.125522845751<br> -2.125522845406   -2.125522847149   10.251078658233<br>ATOMIC_SPECIES<br> Si  
28.086  Si.vbc.UPF<br>ATOMIC_POSITIONS crystal<br> Si   0.464071693714   -0.032602013466    0.272678366246<br> Si  -0.464071693714    0.032602013466   -0.272678366246<br> Si  -0.032602013009    0.272678369157    0.464071693903
<br> Si   0.032602013009   -0.272678369157   -0.464071693903<br> Si   0.272678366983    0.464071693535   -0.032602014399<br> Si  -0.272678366983   -0.464071693535    0.032602014399<br> Si   0.282114632854    0.282114633625
    0.282114633354<br> Si  -0.282114632854   -0.282114633625   -0.282114633354<br><br>K_POINTS crystal<br>64<br>  0.00000000  0.00000000  0.00000000  1.562500e-02<br>  0.00000000  0.00000000  0.25000000  1.562500e-02<br>  
0.00000000  0.00000000  0.50000000  1.562500e-02<br>  0.00000000  0.00000000  0.75000000  1.562500e-02<br>  0.00000000  0.25000000  0.00000000  1.562500e-02<br>  0.00000000  0.25000000  0.25000000  1.562500e-02<br>  0.00000000
  0.25000000  0.50000000  1.562500e-02<br>  0.00000000  0.25000000  0.75000000  1.562500e-02<br>  0.00000000  0.50000000  0.00000000  1.562500e-02<br>  0.00000000  0.50000000  0.25000000  1.562500e-02<br>  0.00000000  0.50000000
  0.50000000  1.562500e-02<br>  0.00000000  0.50000000  0.75000000  1.562500e-02<br>  0.00000000  0.75000000  0.00000000  1.562500e-02<br>  0.00000000  0.75000000  0.25000000  1.562500e-02<br>  0.00000000  0.75000000  0.50000000
  1.562500e-02<br>  0.00000000  0.75000000  0.75000000  1.562500e-02<br>  0.25000000  0.00000000  0.00000000  1.562500e-02<br>  0.25000000  0.00000000  0.25000000  1.562500e-02<br>  0.25000000  0.00000000  0.50000000  1.562500e-02
<br>  0.25000000  0.00000000  0.75000000  1.562500e-02<br>  0.25000000  0.25000000  0.00000000  1.562500e-02<br>  0.25000000  0.25000000  0.25000000  1.562500e-02<br>  0.25000000  0.25000000  0.50000000  1.562500e-02<br>  
0.25000000  0.25000000  0.75000000  1.562500e-02<br>  0.25000000  0.50000000  0.00000000  1.562500e-02<br>  0.25000000  0.50000000  0.25000000  1.562500e-02<br>  0.25000000  0.50000000  0.50000000  1.562500e-02<br>  0.25000000
  0.50000000  0.75000000  1.562500e-02<br>  0.25000000  0.75000000  0.00000000  1.562500e-02<br>  0.25000000  0.75000000  0.25000000  1.562500e-02<br>  0.25000000  0.75000000  0.50000000  1.562500e-02<br>  0.25000000  0.75000000
  0.75000000  1.562500e-02<br>  0.50000000  0.00000000  0.00000000  1.562500e-02<br>  0.50000000  0.00000000  0.25000000  1.562500e-02<br>  0.50000000  0.00000000  0.50000000  1.562500e-02<br>  0.50000000  0.00000000  0.75000000
  1.562500e-02<br>  0.50000000  0.25000000  0.00000000  1.562500e-02<br>  0.50000000  0.25000000  0.25000000  1.562500e-02<br>  0.50000000  0.25000000  0.50000000  1.562500e-02<br>  0.50000000  0.25000000  0.75000000  1.562500e-02
<br>  0.50000000  0.50000000  0.00000000  1.562500e-02<br>  0.50000000  0.50000000  0.25000000  1.562500e-02<br>  0.50000000  0.50000000  0.50000000  1.562500e-02<br>  0.50000000  0.50000000  0.75000000  1.562500e-02<br>  
0.50000000  0.75000000  0.00000000  1.562500e-02<br>  0.50000000  0.75000000  0.25000000  1.562500e-02<br>  0.50000000  0.75000000  0.50000000  1.562500e-02<br>  0.50000000  0.75000000  0.75000000  1.562500e-02<br>  0.75000000
  0.00000000  0.00000000  1.562500e-02<br>  0.75000000  0.00000000  0.25000000  1.562500e-02<br>  0.75000000  0.00000000  0.50000000  1.562500e-02<br>  0.75000000  0.00000000  0.75000000  1.562500e-02<br>  0.75000000  0.25000000
  0.00000000  1.562500e-02<br>  0.75000000  0.25000000  0.25000000  1.562500e-02<br>  0.75000000  0.25000000  0.50000000  1.562500e-02<br>  0.75000000  0.25000000  0.75000000  1.562500e-02<br>  0.75000000  0.50000000  0.00000000
  1.562500e-02<br>  0.75000000  0.50000000  0.25000000  1.562500e-02<br>  0.75000000  0.50000000  0.50000000  1.562500e-02<br>  0.75000000  0.50000000  0.75000000  1.562500e-02<br>  0.75000000  0.75000000  0.00000000  1.562500e-02
<br>  0.75000000  0.75000000  0.25000000  1.562500e-02<br>  0.75000000  0.75000000  0.50000000  1.562500e-02<br>  0.75000000  0.75000000  0.75000000  1.562500e-02<br>/<br><br>