[Pw_forum] CuO bulk Error during compilation
Michael Sullivan
Michael at ihpc.a-star.edu.sg
Sun Oct 2 13:45:00 CEST 2011
Hi,
Please be polite and sign your message with your name and affiliation.
I see one problem that you have ntyp=2 when it should be 3 since you have 3 things in ATOMIC_SPECIES.
Mike Sullivan
Institute of High Performance Computing, Singapore
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/
On 02-Oct-2011, at 7:08 PM, ambesh dixit 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
>
>
> <ATT00001..c>
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