[Pw_forum] Arbitrary k-points

Samir Ranjan Meher samirmeher at gmail.com
Mon Sep 7 12:13:15 CEST 2009


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). 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,
    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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