[Pw_forum] CuO bulk Error during compilation

[ambesh dixit]

Dear all,

  I tried to compile bulk CuO SCF calculation using following input file,
which i built.........

&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,
                  pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,
                      prefix = 'CuO' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 12,
                   celldm(1) = 5.137,
                   celldm(2) = 0.91356823,
                   celldm(3) = 0.66731555,
                   celldm(4) = -0.165839393,
                         nat = 8,
                        ntyp = 2,
                     ecutwfc = 35 ,
                     ecutrho = 240.0 ,
                        nbnd = 50,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.50,
   starting_magnetization(2) = -0.50,

 /
 &ELECTRONS
                    conv_thr = 1.0d-6 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.3 ,
             mixing_fixed_ns = 0,
 /
ATOMIC_SPECIES
  Cu1    63.546  Cu.pbe-paw_kj.UPF
  Cu2    63.546  Cu.pbe-paw_kj.UPF
  O1   15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS crystal
  Cu1   0.250000000         0.250000000         0.000000000
  Cu2   0.750000000         0.750000000         0.000000000
  Cu2   0.750000000         0.250000000         0.500000000
  Cu1   0.250000000         0.750000000         0.500000000
  O1    0.000000000         0.419999987         0.250000000
  O1    0.000000000         0.580000043         0.750000000
  O1    0.500000000         0.919999957         0.250000000
  O1    0.500000000         0.080000013         0.750000000

K_POINTS automatic
  4 4 4   0 0 0

After running pw.x i got following error............

Warning: card    O1   15.9994   O.PBE-RRKJUS.UPF ignored

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_cards : error #         5
     species O1 in ATOMIC_POSITIONS is nonexistent
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


I dont understand why, evenwhen i visualize using VESTA or xcrysden, there
is no problem in getting right monoclinic structure. Kindly suggest where is
problem.



Thanks
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111002/46cf0120/attachment.html>