[Pw_forum] Why does pw.x think that I have 76 k-points?
Malgorzata Wierzbowska
wierzbom at ts.infn.it
Sun Apr 15 17:49:08 CEST 2007
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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