[Pw_forum] CuO bulk Error during compilation

[Michael Sullivan]

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>


"1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore."

IHPC Values  ::  Impact   ::   Honesty   ::   Performance   ::   Co-operation
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.