Dear all,<br><br>  I tried to compile bulk CuO SCF calculation using following input file, which i built.........<br><br>&CONTROL
<br>                 calculation = 'scf' ,
<br>                restart_mode = 'from_scratch' ,
<br>                      outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,
<br>                  pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,
<br>                      prefix = 'CuO' ,
<br>                     tstress = .true. ,
<br>                     tprnfor = .true. ,
<br> /
<br> &SYSTEM
<br>                       ibrav = 12,
<br>                   celldm(1) = 5.137,
<br>                   celldm(2) = 0.91356823,
<br>                   celldm(3) = 0.66731555,
<br>                   celldm(4) = -0.165839393,
<br>                         nat = 8,
<br>                        ntyp = 2,
<br>                     ecutwfc = 35 ,
<br>                     ecutrho = 240.0 ,
<br>                        nbnd = 50,
<br>                 occupations = 'smearing' ,
<br>                     degauss = 0.01 ,
<br>                    smearing = 'gaussian' ,
<br>                       nspin = 2 ,
<br>   starting_magnetization(1) = 0.50,
<br>   starting_magnetization(2) = -0.50,
<br>                 
<br> /
<br> &ELECTRONS
<br>                    conv_thr = 1.0d-6 ,
<br>                 mixing_mode = 'plain' ,
<br>                 mixing_beta = 0.3 ,
<br>             mixing_fixed_ns = 0,
<br> /
<br>ATOMIC_SPECIES
<br>  Cu1    63.546  Cu.pbe-paw_kj.UPF
<br>  Cu2    63.546  Cu.pbe-paw_kj.UPF 
<br>  O1   15.99940  O.pbe-rrkjus.UPF 
<br> <br>ATOMIC_POSITIONS crystal
<br>  Cu1   0.250000000         0.250000000         0.000000000
<br>  Cu2   0.750000000         0.750000000         0.000000000
<br>  Cu2   0.750000000         0.250000000         0.500000000
<br>  Cu1   0.250000000         0.750000000         0.500000000
<br>  O1    0.000000000         0.419999987         0.250000000
<br>  O1    0.000000000         0.580000043         0.750000000
<br>  O1    0.500000000         0.919999957         0.250000000
<br>  O1    0.500000000         0.080000013         0.750000000<br> <br>K_POINTS automatic 
<br>  4 4 4   0 0 0 <br><br>After running pw.x i got following error............<br><br>Warning: card    O1   15.9994   O.PBE-RRKJUS.UPF ignored<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from read_cards : error #         5<br>     species O1 in ATOMIC_POSITIONS is nonexistent<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br><br>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.<br>
<br><br><br>Thanks<br><br><br>