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

[Sidrah Younus Khan]

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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