[Pw_forum] problem with 4.2.1 version

yaldaa kh yaldachem at gmail.com
Sun Oct 9 00:31:19 CEST 2011


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


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