[Pw_forum] Arbitrary k-points

[Gabriele Sclauzero]

Dear Samir,

Samir Ranjan Meher wrote:
> Dear all,
> I am trying to do some scf calculations for GaN. But, I am getting a set 
> of arbitrary k-points in my output file (some of which are -ve also). 

If you look carefully in your output, you should find this warning:

     No symmetry!

it means that pw.x is not able to find any rotational symmetry for your system, hence the 
reduced k-point grid you gave on input is not of the correct symmetry and the program 
enlarges it to include non-equivalent k-point not in the list.

> Can anybody help me in this regard? The input file is as follows:-
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='test1',
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir = '/home/samirmeher/espresso-4.0.5/pseudo/',
>     outdir='/home/samirmeher/tmp/'
>  /
>  &system
>     ibrav=  4, celldm(1) =6.1037, celldm(3) =1.63, nat=  4, ntyp= 2,

I suspect that celldm(3) has not enough significant digits, or you gave wrong atomic 
coordinates. Please check.

Regards,


GS


>     ecutwfc = 40.0,
>     ecutrho = 200.0,
>  /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-7
>  /
> ATOMIC_SPECIES
>  Ga  69.723  Ga.rel.TM.UPF
>  N   14.007  N.rel.TM.UPF
> ATOMIC_POSITIONS crystal
>    Ga      0.000000000    0.000000000    0.000000000   
>    Ga      0.333000000    0.666000000    0.500000000   
>     N      0.000000000    0.000000000    0.375000000   
>     N      0.666000000    0.333000000    0.875000000
> K_POINTS
>  60
>    0.0625000  0.0625000  0.0625000   1.00
>    0.0625000  0.0625000  0.1875000   3.00
>    0.0625000  0.0625000  0.3125000   3.00
>    0.0625000  0.0625000  0.4375000   3.00
>    0.0625000  0.0625000  0.5625000   3.00
>    0.0625000  0.0625000  0.6875000   3.00
>    0.0625000  0.0625000  0.8125000   3.00
>    0.0625000  0.0625000  0.9375000   3.00
>    0.0625000  0.1875000  0.1875000   3.00
>    0.0625000  0.1875000  0.3125000   6.00
>    0.0625000  0.1875000  0.4375000   6.00
>    0.0625000  0.1875000  0.5625000   6.00
>    0.0625000  0.1875000  0.6875000   6.00
>    0.0625000  0.1875000  0.8125000   6.00
>    0.0625000  0.1875000  0.9375000   6.00
>    0.0625000  0.3125000  0.3125000   3.00
>    0.0625000  0.3125000  0.4375000   6.00
>    0.0625000  0.3125000  0.5625000   6.00
>    0.0625000  0.3125000  0.6875000   6.00
>    0.0625000  0.3125000  0.8125000   6.00
>    0.0625000  0.3125000  0.9375000   6.00
>    0.0625000  0.4375000  0.4375000   3.00
>    0.0625000  0.4375000  0.5625000   6.00
>    0.0625000  0.4375000  0.6875000   6.00
>    0.0625000  0.4375000  0.8125000   6.00
>    0.0625000  0.4375000  0.9375000   6.00
>    0.0625000  0.5625000  0.5625000   3.00
>    0.0625000  0.5625000  0.6875000   6.00
>    0.0625000  0.5625000  0.8125000   6.00
>    0.0625000  0.6875000  0.6875000   3.00
>    0.0625000  0.6875000  0.8125000   6.00
>    0.0625000  0.8125000  0.8125000   3.00
>    0.1875000  0.1875000  0.1875000   1.00
>    0.1875000  0.1875000  0.3125000   3.00
>    0.1875000  0.1875000  0.4375000   3.00
>    0.1875000  0.1875000  0.5625000   3.00
>    0.1875000  0.1875000  0.6875000   3.00
>    0.1875000  0.1875000  0.8125000   3.00
>    0.1875000  0.3125000  0.3125000   3.00
>    0.1875000  0.3125000  0.4375000   6.00
>    0.1875000  0.3125000  0.5625000   6.00
>    0.1875000  0.3125000  0.6875000   6.00
>    0.1875000  0.3125000  0.8125000   6.00
>    0.1875000  0.4375000  0.4375000   3.00
>    0.1875000  0.4375000  0.5625000   6.00
>    0.1875000  0.4375000  0.6875000   6.00
>    0.1875000  0.4375000  0.8125000   6.00
>    0.1875000  0.5625000  0.5625000   3.00
>    0.1875000  0.5625000  0.6875000   6.00
>    0.1875000  0.6875000  0.6875000   3.00
>    0.3125000  0.3125000  0.3125000   1.00
>    0.3125000  0.3125000  0.4375000   3.00
>    0.3125000  0.3125000  0.5625000   3.00
>    0.3125000  0.3125000  0.6875000   3.00
>    0.3125000  0.4375000  0.4375000   3.00
>    0.3125000  0.4375000  0.5625000   6.00
>    0.3125000  0.4375000  0.6875000   6.00
>    0.3125000  0.5625000  0.5625000   3.00
>    0.4375000  0.4375000  0.4375000   1.00
>    0.4375000  0.4375000  0.5625000   3.00
> 
> Thanks in advance,
> Samir Ranjan Meher,
> IIT Madras, India.
> 
> 
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| Gabriele Sclauzero, PhD Student                  |
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