Dear Quantum Espresso community:
I optimized the cell vectors and atomic positions (vc-relax) of a
Perovskite, resulting in a total stress of -0.68 kbar.
However, when building the 3x3 Supercell of this oxide and performing
the "relax" calculation of this structure, I find a very high stress
of -13.34 kbar. These calculations I used the functional PBE-D3.How
is it possible to reduce the Supercell Pressure to lower values?. Have
I used the correct calculation variables, that is, functional, k
points, ecutwfc, press_conv_thr or others?
Supercell Input information:
&control
calculation='relax',
restart_mode='from_scratch',
pseudo_dir = '.',
outdir='./tmp'
prefix='Superficie'
! forc_conv_thr = 1d-2,
nstep= 500
tstress = .true.,
tprnfor = .true.,
/
&system
ibrav = 0, nat= 117, ntyp= 3,
ecutwfc = 50.0, ecutrho = 400.0
vdw_corr = 'grimme-d3'
/
&electrons
electron_maxstep= 500
conv_thr = 1.0e-8
mixing_beta = 0.7
/
&ions
ion_dynamics = 'bfgs',
/
! &CELL
! cell_dynamics = 'bfgs',
! press = 0.0,
! press_conv_thr = 0.5,
/
ATOMIC_SPECIES
Sr 87.62 Sr.pbe-spn-rrkjus_psl.1.0.0.UPF
Ti 47.87 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF
O 16.00 O.pbe-n-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
.....
ATOMIC_POSITIONS angstrom
K_POINTS (gamma)
.....
Please, I will be grateful if you help me with this,
Regards,
--
Felipe Toledo Carrasco
PhD Student
Concepción - Chile
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