[Pw_forum] charge is wrong and system is non-metallic

Jonas Baltrusaitis jasius_1 at yahoo.com
Wed Jan 28 05:22:00 CET 2009


My crystal get's recognized as metallic even though it's a pure insulator (urea) and calculations abort with charge is wrong message. I want to use this simple molecule as a compound containing O,N,H,C for threshold and pseudopotential testing

 &control
    calculation='scf',
    prefix='urea_test1',
    pseudo_dir='/share/apps/espresso-4.0.4/pseudo/',
    outdir='/home/jbaltrus/urea_test1/',
    nstep=200
 /
 &system
   ibrav=6,
   nat=5,
   ntyp=4,
   a=5.5760, c=4.6920,
   ecutwfc=30.0
   /
 &electrons
   mixing_beta=0.7D0,
   conv_thr = 1.D-8
 /
ATOMIC_SPECIES
O     15.9994    O.pbe-van_ak.UPF
H      1.00794   H.pbe-van_ak.UPF
N     14.00674   N.pbe-van_ak.UPF
C     12.0107    C.pbe-van_ak.UPF
ATOMIC_POSITIONS
C   0.00000   0.50000   0.32900
O   0.00000   0.50000   0.59700
N   0.14550   0.64550   0.17910
H   0.25610   0.75610   0.28550
H   0.14290   0.64290  -0.03700
K_POINTS {automatic}
2 2 2 0 0 0



      



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