[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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