[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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