Dear all
Beforehand, i did calculation for NO molecule in gas phase by pw.x
version 4.0 , now tried to repeat my calculation by 4.2.1 version
with the same input file but emerged problem and stopped calculation
with this message:
-------------------------------------------------------------------------------------------------------
Bad data for namelist object starting_magnetization
namelist read: misplaced= sign
bad data for namelist object starting_magnetization
stop 2
----------------------------------------------------------------------------------------------------------
&CONTROL
calculation = "scf",
title = " ",
prefix = "nag1",
pseudo_dir = "/home/f/espresso-4.0/pseudo",
outdir = "/home/f/tmp",
/
&SYSTEM
ibrav = 1,
celldm(1) = 25,
nat = 2,
ntyp = 2,
ecutwfc = 60,
ecutrho = 400,
nosym = .true.,
nspin = 2 ,
starting_magnetization(1)= 0.5,
multiplicity= 2 ,
/
&ELECTRONS
conv_thr = 1.D-7,
mixing_beta = 0.7D0,
/
&IONS
/
ATOMIC_SPECIES
N 1.00 N.pbe-rrkjus.UPF
O 1.00 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
N 0.0 0.0 0.0 0 0 0
O 0.0 0.0 0.088483035
K_POINTS {automatic}
1 1 1 0 0 0
thank you in advance
yaldaa k
chemistry teacher
dehkhoda highschool
hendijan