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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
