[QE-users] Error in routine davcio (3): wrong record length

[mkondrin]

Dear Sidrah,

nat=5 is wrong, you have much larger number of atoms.

Sincerely yours,
M. V. Kondrin

On 19.06.2021 11:07, Sidrah Younus Khan wrote:
> Dear QE users,
>
> I am facing the error in scf calculations before the LDA+U calculations for
> the strontium titanate system. Please guide me in sorting this out.
>
> *Error:  Error in routine davcio (3):*
> *     wrong record length*
>
> Input file :
> &control
>      calculation='scf'
>      restart_mode='from_scratch',
>      prefix='srtio3'
>      pseudo_dir = " . "
>      outdir='./tmp/'
>      verbosity='high'
>   /
>   &system
>      ibrav = 0,
>      nat = 5,
>      ntyp = 3,
>      ecutwfc    = 30.D0,
>      ecutrho    = 500.D0,
>      occupations = 'smearing',
>      degauss = 0.01,
>      lda_plus_u = .true.,
>      lda_plus_u_kind = 0,
>      U_projection_type ='ortho-atomic',
>      Hubbard_U(1) = 4.5439
>
>   /
>   &electrons
>      conv_thr =  1.d-10
>      mixing_beta = 0.6
>   /
> ATOMIC_SPECIES
> Ti   47.867 Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF
> Sr   87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF
> O    15.99  O.pbesol-n-rrkjus_psl.1.0.0.UPF
>
> CELL_PARAMETERS (angstrom)
>     7.753211111   0.000000000   0.000000000
>     0.000000000   7.753211111   0.000000000
>     0.000000000   0.000000000   7.753211111
>
> K_POINTS {automatic}
>   4 4 4 0 0 0
>
>
>   ATOMIC_POSITIONS {angstrom}
> Sr      0.000000   0.000000   0.000000
> Sr      0.000000   0.000000   3.945130
> Sr      0.000000   3.945130   0.000000
> Sr      0.000000   3.945130   3.945130
> Sr      3.945130   0.000000   0.000000
> Sr      3.945130   0.000000   3.945130
> Sr      3.945130   3.945130   0.000000
> Sr      3.945130   3.945130   3.945130
> Ti      1.972565   1.972565   1.972565
> Ti      1.972565   1.972565   5.917695
> Ti      1.972565   5.917695   1.972565
> Ti      1.972565   5.917695   5.917695
> Ti      5.917695   1.972565   1.972565
> Ti      5.917695   1.972565   5.917695
> Ti      5.917695   5.917695   1.972565
> Ti      5.917695   5.917695   5.917695
> O       1.972565   0.000000   1.972565
> O       1.972565   0.000000   5.917695
> O       1.972565   3.945130   1.972565
> O       1.972565   3.945130   5.917695
> O       5.917695   0.000000   1.972565
> O       5.917695   0.000000   5.917695
> O       5.917695   3.945130   1.972565
> O       5.917695   3.945130   5.917695
> O       1.972565   1.972565   0.000000
> O       1.972565   1.972565   3.945130
> O       1.972565   5.917695   0.000000
> O       1.972565   5.917695   3.945130
> O       5.917695   1.972565   0.000000
> O       5.917695   1.972565   3.945130
> O       5.917695   5.917695   0.000000
> O       5.917695   5.917695   3.945130
> O       0.000000   1.972565   1.972565
> O       0.000000   1.972565   5.917695
> O       0.000000   5.917695   1.972565
> O       0.000000   5.917695   5.917695
> O       3.945130   1.972565   1.972565
> O       3.945130   1.972565   5.917695
> O       3.945130   5.917695   1.972565
> O       3.945130   5.917695   5.917695
>
>
> Regards & Thanks
> Sidra Younus
> American University of Sharjah
>
>
>
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