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
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