[Pw_forum] Incompatable nr1 or nr2 or nr3

[Hashem Al-Yamani]

Thanx alot Eyvaz and all .... In fact am still working on it .... please
tell me if am wrong but I think the problem is due to different - or lets
say - incompatible  data  between  the system input file and the adsorbed
oxygen ..... am sending the two input files data as it might help .....


*The oxygen input file was : *

&control
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir='/home/new_generation/espresso-3.2/pseudo/'
    outdir='/home/new_generation/espresso-3.2/tmp/'
    prefix = 'O'
 /
 &system
   ibrav=1,
   celldm(1)=14.0,
   nat=1,
   ntyp=1,
   nbnd=6,
   nosym=.true.,
   ecutwfc=27.0,
   ecutrho=216.0,
   occupations='from_input',
   nspin=2,
   starting_magnetization(1)=0.5d0,
 /
 &electrons
   mixing_beta=0.25,
   conv_thr=1.0E-8,
 /
ATOMIC_SPECIES
O     15.99994   O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
O   0.000000000   0.000000000   0.000000000
K_POINTS (gamma)
OCCUPATIONS
1.0 1.0 1.0 1.0 0.0 0.0
1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0

------------------------------------------------------------------------------------------


*And the whole system input file was : *

&CONTROL
  calculation  = "scf",
  restart_mode = 'from_scratch' ,
  prefix       = 'IrO2-OtopIr',
  outdir       = '/home/new_generation/espresso-3.2-2/tmp',
  pseudo_dir   = '/home/new_generation/espresso-3.2-2/pseudo'
/
&SYSTEM
  ibrav       = 6,
  celldm(1)   = 8.6714,
  celldm(3)   = 6.923880978,
  nat         = 29,
  ntyp        = 2,
  ecutwfc     = 55.D0,ecutrho=600.0,
  occupations = "smearing",
  smearing    = "methfessel-paxton",
  degauss     = 0.03D0,
/
&ELECTRONS
 electron_maxstep =300,
  conv_thr    = 1.D-8,
  mixing_beta = 0.3D0,
  startingpot = 'atomic'
  startingwfc = 'atomic'
/
&IONS
  ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Ir  192.217 Ir.pbe-n-rrkjus.UPF.txt
O   15.999  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (bohr)
Ir       0.000000000   0.000000000 -12.223315777
Ir      -4.335700000   4.335700000  -9.151253653
Ir       0.000000000   0.000000000  -6.022199397
Ir      -4.335700000   4.335700000  -3.039010085
Ir       0.000000000   0.000000000   0.000000000
Ir      -4.335700000   4.335700000   3.039010085
Ir       0.000000000   0.000000000   6.022199397
Ir      -4.335700000   4.335700000   9.151253653
Ir       0.000000000   0.000000000  12.223315777
O        0.000000000   0.000000000  15.557622468
O        0.000000000   0.000000000 -15.557622468
O        2.674536021   2.674536021   0.000000000
O       -2.674536021  -2.674536021   0.000000000
O        1.669820608  -1.669820608  -3.018450895
O        1.669820608  -1.669820608   3.018450895
O       -1.669820608   1.669820608  -3.018450895
O       -1.669820608   1.669820608   3.018450895
O        2.671662729   2.671662729  -6.079652442
O        2.671662729   2.671662729   6.079652442
O       -2.671662729  -2.671662729  -6.079652442
O       -2.671662729  -2.671662729   6.079652442
O        1.644951111  -1.644951111  -9.029413066
O        1.644951111  -1.644951111   9.029413066
O       -1.644951111   1.644951111  -9.029413066
O       -1.644951111   1.644951111   9.029413066
O        2.558767457   2.558767457 -11.893600003
O        2.558767457   2.558767457  11.893600003
O       -2.558767457  -2.558767457 -11.893600003
O       -2.558767457  -2.558767457  11.893600003
K_POINTS (automatic)
12 12 1 0 0 0


Please tell me if you can see the problem ..... thanks again

Have a nice day .

Hashem Al-Yamani
Computational physics department
Jordan Univ.
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