[Pw_forum] charge is wrong
sezginaydin at gazi.edu.tr
sezginaydin at gazi.edu.tr
Fri Jan 23 13:06:28 CET 2009
Dear PWScf users,
I work on the PtN Rocksalt structure. My input file for pw.x as foolowing:
-------------------------------
PtN
2 atoms, NaCl bulk
&control
calculation='scf'
restart_mode='from_scratch',
prefix='PtN'
pseudo_dir = '/home/sezgin/espresso-4.0.1/pseudo',
outdir='./'
/
&system
ibrav = 2,
celldm(1) = 4.4
nat= 2,
ntyp= 2,
ecutwfc = 20
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
mixing_mode = 'plain'
/
ATOMIC_SPECIES
N 14.0 N.pw91-van_ak.UPF
Pt 190.0 Pt.pw91-n-van.UPF
ATOMIC_POSITIONS
N 0.00 0.00 0.00
Pt 0.5 0.5 0.5
K_POINTS {automatic}
3 3 3 0 0 0
-----------------------------
when i work pw.x, i get the error:
WARNING: integrated charge= 14.30000000, expected= 15.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from electrons : error # 1
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
what is the problem?
thanks for your interest
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