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