?
?
?
Dear Prof. Eyvaz,
Thank you very much for your reply In response to your
advice regarding the inaccuracy in structure input for tetragonal PbTiO3, I
checked the literature and thus have taken the structural input
parameteres(lattice constant,c/a and atomic positions)from PRL 80,1998,4321 and
done the convergence test. conv_threshold used now is 1e-12
The result is as follows.Could you please let me know whether the convergence
is good or not.
THE INPUT FILE FOR TETRAGONAL PbTiO3
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/home/nbaski/espresso-4.0.1/pseudo/'
outdir = '/home/nbaski/tmp/'
/
&system
ibrav=6
celldm(1)=7.373,
celldm(3)=1.065
nat=5
ntyp=3
nbnd=25
ecutwfc=30.0
occupations = 'fixed'
degauss=0.00
/
&electrons
conv_thr = 1e-12,
mixing_beta=0.3,
/
ATOMIC_SPECIES
Pb 207.2 Pb.vdb.UPF
Ti 47.867 Ti.vdb.UPF
O 15.9994 O.vdb.UPF
ATOMIC_POSITIONS
Pb 0.000 0.000 0.000
Ti 0.500 0.500 0.538
O 0.500 0.000 0.612
O 0.000 0.500 0.612
O 0.500 0.500 0.117
K_POINTS {automatic}
4 4 4 1 1 1
**************
THE OUTPUT FILE(a part only as it is a heavy file)
highest occupied, lowest unoccupied level (ev): 9.6746 12.5554
! total energy = -333.71409381 Ry
Harris-Foulkes estimate = -333.71409381 Ry
estimated scf accuracy < 5.8E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -94.69940998 Ry
hartree contribution = 73.25826560 Ry
xc contribution = -49.63383021 Ry
ewald contribution = -262.63911922 Ry
convergence has been achieved in 19 iterations
SATHYA SHEELA.S
Grad. Student
Department of Physics
National Institute of Technology
Tiruchirapalli - 620015
India
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