[Pw_forum] CuO bulk Error during compilation

[GAO Zhe]

Since you defined there are 2 types of elements, but in ATOMIC_POSITIONS, you defined 3 kinds, i.e., Cu1, Cu2 and O1.
You have at least 2 choices. 1, remove the number behind elements' symble and combined Cu1 and Cu2 as one element, Cu; 2, change the parameter ntyp from 2 to 3.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-10-02 19:08:53,"ambesh dixit" <ambesh.espresso at gmail.com> wrote:
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/20111002/2d4bf0dd/attachment.html>